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.

Statistical physics of the spatial Prisoner's Dilemma with memory-aware agents

NASA Astrophysics Data System (ADS)

Javarone, Marco Alberto

2016-02-01

We introduce an analytical model to study the evolution towards equilibrium in spatial games, with `memory-aware' agents, i.e., agents that accumulate their payoff over time. In particular, we focus our attention on the spatial Prisoner's Dilemma, as it constitutes an emblematic example of a game whose Nash equilibrium is defection. Previous investigations showed that, under opportune conditions, it is possible to reach, in the evolutionary Prisoner's Dilemma, an equilibrium of cooperation. Notably, it seems that mechanisms like motion may lead a population to become cooperative. In the proposed model, we map agents to particles of a gas so that, on varying the system temperature, they randomly move. In doing so, we are able to identify a relation between the temperature and the final equilibrium of the population, explaining how it is possible to break the classical Nash equilibrium in the spatial Prisoner's Dilemma when considering agents able to increase their payoff over time. Moreover, we introduce a formalism to study order-disorder phase transitions in these dynamics. As result, we highlight that the proposed model allows to explain analytically how a population, whose interactions are based on the Prisoner's Dilemma, can reach an equilibrium far from the expected one; opening also the way to define a direct link between evolutionary game theory and statistical physics.

Linearised and non-linearised isotherm models optimization analysis by error functions and statistical means

PubMed Central

2014-01-01

In adsorption study, to describe sorption process and evaluation of best-fitting isotherm model is a key analysis to investigate the theoretical hypothesis. Hence, numerous statistically analysis have been extensively used to estimate validity of the experimental equilibrium adsorption values with the predicted equilibrium values. Several statistical error analysis were carried out. In the present study, the following statistical analysis were carried out to evaluate the adsorption isotherm model fitness, like the Pearson correlation, the coefficient of determination and the Chi-square test, have been used. The ANOVA test was carried out for evaluating significance of various error functions and also coefficient of dispersion were evaluated for linearised and non-linearised models. The adsorption of phenol onto natural soil (Local name Kalathur soil) was carried out, in batch mode at 30 ± 20 C. For estimating the isotherm parameters, to get a holistic view of the analysis the models were compared between linear and non-linear isotherm models. The result reveled that, among above mentioned error functions and statistical functions were designed to determine the best fitting isotherm. PMID:25018878

Local Stability of AIDS Epidemic Model Through Treatment and Vertical Transmission with Time Delay

NASA Astrophysics Data System (ADS)

Novi W, Cascarilla; Lestari, Dwi

2016-02-01

This study aims to explain stability of the spread of AIDS through treatment and vertical transmission model. Human with HIV need a time to positively suffer AIDS. The existence of a time, human with HIV until positively suffer AIDS can be delayed for a time so that the model acquired is the model with time delay. The model form is a nonlinear differential equation with time delay, SIPTA (susceptible-infected-pre AIDS-treatment-AIDS). Based on SIPTA model analysis results the disease free equilibrium point and the endemic equilibrium point. The disease free equilibrium point with and without time delay are local asymptotically stable if the basic reproduction number is less than one. The endemic equilibrium point will be local asymptotically stable if the time delay is less than the critical value of delay, unstable if the time delay is more than the critical value of delay, and bifurcation occurs if the time delay is equal to the critical value of delay.

Ionization and excitation in cool giant stars. I - Hydrogen and helium

NASA Technical Reports Server (NTRS)

Luttermoser, Donald G.; Johnson, Hollis R.

1992-01-01

The influence that non-LTE radiative transfer has on the electron density, ionization equilibrium, and excitation equilibrium in model atmospheres representative of both oxygen-rich and carbon-rich red giant stars is demonstrated. The radiative transfer and statistical equilibrium equations are solved self-consistently for H, H(-), H2, He I, C I, C II, Na I, Mg I, Mg II, Ca I, and Ca II in a plane-parallel static medium. Calculations are made for both radiative-equilibrium model photospheres alone and model photospheres with attached chromospheric models as determined semiempirically with IUE spectra of g Her (M6 III) and TX Psc (C6, 2). The excitation and ionization results for hydrogen and helium are reported.

Quantum description of light propagation in generalized media

NASA Astrophysics Data System (ADS)

Häyrynen, Teppo; Oksanen, Jani

2016-02-01

Linear quantum input-output relation based models are widely applied to describe the light propagation in a lossy medium. The details of the interaction and the associated added noise depend on whether the device is configured to operate as an amplifier or an attenuator. Using the traveling wave (TW) approach, we generalize the linear material model to simultaneously account for both the emission and absorption processes and to have point-wise defined noise field statistics and intensity dependent interaction strengths. Thus, our approach describes the quantum input-output relations of linear media with net attenuation, amplification or transparency without pre-selection of the operation point. The TW approach is then applied to investigate materials at thermal equilibrium, inverted materials, the transparency limit where losses are compensated, and the saturating amplifiers. We also apply the approach to investigate media in nonuniform states which can be e.g. consequences of a temperature gradient over the medium or a position dependent inversion of the amplifier. Furthermore, by using the generalized model we investigate devices with intensity dependent interactions and show how an initial thermal field transforms to a field having coherent statistics due to gain saturation.

Finding equilibrium in the spatiotemporal chaos of the complex Ginzburg-Landau equation

NASA Astrophysics Data System (ADS)

Ballard, Christopher C.; Esty, C. Clark; Egolf, David A.

2016-11-01

Equilibrium statistical mechanics allows the prediction of collective behaviors of large numbers of interacting objects from just a few system-wide properties; however, a similar theory does not exist for far-from-equilibrium systems exhibiting complex spatial and temporal behavior. We propose a method for predicting behaviors in a broad class of such systems and apply these ideas to an archetypal example, the spatiotemporal chaotic 1D complex Ginzburg-Landau equation in the defect chaos regime. Building on the ideas of Ruelle and of Cross and Hohenberg that a spatiotemporal chaotic system can be considered a collection of weakly interacting dynamical units of a characteristic size, the chaotic length scale, we identify underlying, mesoscale, chaotic units and effective interaction potentials between them. We find that the resulting equilibrium Takahashi model accurately predicts distributions of particle numbers. These results suggest the intriguing possibility that a class of far-from-equilibrium systems may be well described at coarse-grained scales by the well-established theory of equilibrium statistical mechanics.

Finding equilibrium in the spatiotemporal chaos of the complex Ginzburg-Landau equation.

PubMed

Ballard, Christopher C; Esty, C Clark; Egolf, David A

2016-11-01

Equilibrium statistical mechanics allows the prediction of collective behaviors of large numbers of interacting objects from just a few system-wide properties; however, a similar theory does not exist for far-from-equilibrium systems exhibiting complex spatial and temporal behavior. We propose a method for predicting behaviors in a broad class of such systems and apply these ideas to an archetypal example, the spatiotemporal chaotic 1D complex Ginzburg-Landau equation in the defect chaos regime. Building on the ideas of Ruelle and of Cross and Hohenberg that a spatiotemporal chaotic system can be considered a collection of weakly interacting dynamical units of a characteristic size, the chaotic length scale, we identify underlying, mesoscale, chaotic units and effective interaction potentials between them. We find that the resulting equilibrium Takahashi model accurately predicts distributions of particle numbers. These results suggest the intriguing possibility that a class of far-from-equilibrium systems may be well described at coarse-grained scales by the well-established theory of equilibrium statistical mechanics.

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

NASA Astrophysics Data System (ADS)

Eric, S.; Bouchet, F.

2010-12-01

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

Examples of equilibrium and non-equilibrium behavior in evolutionary systems

NASA Astrophysics Data System (ADS)

Soulier, Arne

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

Kinetic Dissection of the Pre-existing Conformational Equilibrium in the Trypsin Fold*

PubMed Central

Vogt, Austin D.; Chakraborty, Pradipta; Di Cera, Enrico

2015-01-01

Structural biology has recently documented the conformational plasticity of the trypsin fold for both the protease and zymogen in terms of a pre-existing equilibrium between closed (E*) and open (E) forms of the active site region. How such plasticity is manifested in solution and affects ligand recognition by the protease and zymogen is poorly understood in quantitative terms. Here we dissect the E*-E equilibrium with stopped-flow kinetics in the presence of excess ligand or macromolecule. Using the clotting protease thrombin and its zymogen precursor prethrombin-2 as relevant models we resolve the relative distribution of the E* and E forms and the underlying kinetic rates for their interconversion. In the case of thrombin, the E* and E forms are distributed in a 1:4 ratio and interconvert on a time scale of 45 ms. In the case of prethrombin-2, the equilibrium is shifted strongly (10:1 ratio) in favor of the closed E* form and unfolds over a faster time scale of 4.5 ms. The distribution of E* and E forms observed for thrombin and prethrombin-2 indicates that zymogen activation is linked to a significant shift in the pre-existing equilibrium between closed and open conformations that facilitates ligand binding to the active site. These findings broaden our mechanistic understanding of how conformational transitions control ligand recognition by thrombin and its zymogen precursor prethrombin-2 and have direct relevance to other members of the trypsin fold. PMID:26216877

Statistical Model Analysis of (n,p) Cross Sections and Average Energy For Fission Neutron Spectrum

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

Odsuren, M.; Khuukhenkhuu, G.

2011-06-28

Investigation of charged particle emission reaction cross sections for fast neutrons is important to both nuclear reactor technology and the understanding of nuclear reaction mechanisms. In particular, the study of (n,p) cross sections is necessary to estimate radiation damage due to hydrogen production, nuclear heating and transmutations in the structural materials of fission and fusion reactors. On the other hand, it is often necessary in practice to evaluate the neutron cross sections of the nuclides for which no experimental data are available.Because of this, we carried out the systematical analysis of known experimental (n,p) and (n,a) cross sections for fastmore » neutrons and observed a systematical regularity in the wide energy interval of 6-20 MeV and for broad mass range of target nuclei. To explain this effect using the compound, pre-equilibrium and direct reaction mechanisms some formulae were deduced. In this paper, in the framework of the statistical model known experimental (n,p) cross sections averaged over the thermal fission neutron spectrum of U-235 are analyzed. It was shown that the experimental data are satisfactorily described by the statistical model. Also, in the case of (n,p) cross sections the effective average neutron energy for fission spectrum of U-235 was found to be around 3 MeV.« less

Statistical mechanics of shell models for two-dimensional turbulence

NASA Astrophysics Data System (ADS)

Aurell, E.; Boffetta, G.; Crisanti, A.; Frick, P.; Paladin, G.; Vulpiani, A.

1994-12-01

We study shell models that conserve the analogs of energy and enstrophy and hence are designed to mimic fluid turbulence in two-dimensions (2D). The main result is that the observed state is well described as a formal statistical equilibrium, closely analogous to the approach to two-dimensional ideal hydrodynamics of Onsager [Nuovo Cimento Suppl. 6, 279 (1949)], Hopf [J. Rat. Mech. Anal. 1, 87 (1952)], and Lee [Q. Appl. Math. 10, 69 (1952)]. In the presence of forcing and dissipation we observe a forward flux of enstrophy and a backward flux of energy. These fluxes can be understood as mean diffusive drifts from a source to two sinks in a system which is close to local equilibrium with Lagrange multipliers (``shell temperatures'') changing slowly with scale. This is clear evidence that the simplest shell models are not adequate to reproduce the main features of two-dimensional turbulence. The dimensional predictions on the power spectra from a supposed forward cascade of enstrophy and from one branch of the formal statistical equilibrium coincide in these shell models in contrast to the corresponding predictions for the Navier-Stokes and Euler equations in 2D. This coincidence has previously led to the mistaken conclusion that shell models exhibit a forward cascade of enstrophy. We also study the dynamical properties of the models and the growth of perturbations.

Temperature in and out of equilibrium: A review of concepts, tools and attempts

NASA Astrophysics Data System (ADS)

Puglisi, A.; Sarracino, A.; Vulpiani, A.

2017-11-01

We review the general aspects of the concept of temperature in equilibrium and non-equilibrium statistical mechanics. Although temperature is an old and well-established notion, it still presents controversial facets. After a short historical survey of the key role of temperature in thermodynamics and statistical mechanics, we tackle a series of issues which have been recently reconsidered. In particular, we discuss different definitions and their relevance for energy fluctuations. The interest in such a topic has been triggered by the recent observation of negative temperatures in condensed matter experiments. Moreover, the ability to manipulate systems at the micro and nano-scale urges to understand and clarify some aspects related to the statistical properties of small systems (as the issue of temperature's ;fluctuations;). We also discuss the notion of temperature in a dynamical context, within the theory of linear response for Hamiltonian systems at equilibrium and stochastic models with detailed balance, and the generalized fluctuation-response relations, which provide a hint for an extension of the definition of temperature in far-from-equilibrium systems. To conclude we consider non-Hamiltonian systems, such as granular materials, turbulence and active matter, where a general theoretical framework is still lacking.

Out-of-equilibrium chiral magnetic effect from chiral kinetic theory

NASA Astrophysics Data System (ADS)

Huang, Anping; Jiang, Yin; Shi, Shuzhe; Liao, Jinfeng; Zhuang, Pengfei

2018-02-01

Recently there has been significant interest in the macroscopic manifestation of chiral anomaly in many-body systems of chiral fermions. A notable example is the Chiral Magnetic Effect (CME). Enthusiastic efforts have been made to search for the CME in the quark-gluon plasma created in heavy ion collisions. A crucial challenge is that the extremely strong magnetic field in such collisions may last only for a brief moment and the CME current may have to occur at so early a stage that the quark-gluon matter is still far from thermal equilibrium. This thus requires modeling of the CME in an out-of-equilibrium setting. With the recently developed theoretical tool of chiral kinetic theory, we make a first phenomenological study of the CME-induced charge separation during the pre-thermal stage in heavy ion collisions. The effect is found to be very sensitive to the time dependence of the magnetic field and also influenced by the initial quark momentum spectrum as well as the relaxation time of the system evolution toward thermal equilibrium. Within the present approach, such pre-thermal charge separation is found to be modest.

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

Structural Model of the Effects of Cognitive and Affective Factors on the Achievement of Arabic-Speaking Pre-Service Teachers in Introductory Statistics

ERIC Educational Resources Information Center

Nasser, Fadia M.

2004-01-01

This study examined the extent to which statistics and mathematics anxiety, attitudes toward mathematics and statistics, motivation and mathematical aptitude can explain the achievement of Arabic speaking pre-service teachers in introductory statistics. Complete data were collected from 162 pre-service teachers enrolled in an academic…

Theoretical kinetic studies of models for binding myosin subfragment-1 to regulated actin: Hill model versus Geeves model.

PubMed Central

Chen , Y; Yan, B; Chalovich, J M; Brenner, B

2001-01-01

It was previously shown that a one-dimensional Ising model could successfully simulate the equilibrium binding of myosin S1 to regulated actin filaments (T. L. Hill, E. Eisenberg and L. Greene, Proc. Natl. Acad. Sci. U.S.A. 77:3186-3190, 1980). However, the time course of myosin S1 binding to regulated actin was thought to be incompatible with this model, and a three-state model was subsequently developed (D. F. McKillop and M. A. Geeves, Biophys. J. 65:693-701, 1993). A quantitative analysis of the predicted time course of myosin S1 binding to regulated actin, however, was never done for either model. Here we present the procedure for the theoretical evaluation of the time course of myosin S1 binding for both models and then show that 1) the Hill model can predict the "lag" in the binding of myosin S1 to regulated actin that is observed in the absence of Ca++ when S1 is in excess of actin, and 2) both models generate very similar families of binding curves when [S1]/[actin] is varied. This result shows that, just based on the equilibrium and pre-steady-state kinetic binding data alone, it is not possible to differentiate between the two models. Thus, the model of Hill et al. cannot be ruled out on the basis of existing pre-steady-state and equilibrium binding data. Physical mechanisms underlying the generation of the lag in the Hill model are discussed. PMID:11325734

Promoting Pre-Service Elementary Students' Understanding of Chemical Equilibrium through Discussions in Small Groups

ERIC Educational Resources Information Center

Bilgin, Ibrahim

2006-01-01

The purpose of this study was to investigate the effectiveness of small group discussion on students' conceptual understanding of chemical equilibrium. Students' understanding of chemical equilibrium concepts was measured using the Misconception Identification Test. The test consisted of 30 items and administered as pre-posttests to a total of 81…

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

NASA Astrophysics Data System (ADS)

Gupta, Shamik

2017-10-01

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

Random walk to a nonergodic equilibrium concept

NASA Astrophysics Data System (ADS)

Bel, G.; Barkai, E.

2006-01-01

Random walk models, such as the trap model, continuous time random walks, and comb models, exhibit weak ergodicity breaking, when the average waiting time is infinite. The open question is, what statistical mechanical theory replaces the canonical Boltzmann-Gibbs theory for such systems? In this paper a nonergodic equilibrium concept is investigated, for a continuous time random walk model in a potential field. In particular we show that in the nonergodic phase the distribution of the occupation time of the particle in a finite region of space approaches U- or W-shaped distributions related to the arcsine law. We show that when conditions of detailed balance are applied, these distributions depend on the partition function of the problem, thus establishing a relation between the nonergodic dynamics and canonical statistical mechanics. In the ergodic phase the distribution function of the occupation times approaches a δ function centered on the value predicted based on standard Boltzmann-Gibbs statistics. The relation of our work to single-molecule experiments is briefly discussed.

Systems Models for Transportation Problems : Volume 1. Introducing a Systems Science for Transportation Planning.

DOT National Transportation Integrated Search

1976-03-01

This introductory portion of a system science for tranportation planning, which is based on the statistical physics of ensembles, a foundations laid on how statistical mechanics, equilibrium thermodynamics, and near equilbrium thermodynamics can be u...

On silicon group elements ejected by supernovae type IA

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

De, Soma; Timmes, F. X.; Brown, Edward F.

2014-06-01

There is evidence that the peak brightness of a Type Ia supernova is affected by the electron fraction Y {sub e} at the time of the explosion. The electron fraction is set by the aboriginal composition of the white dwarf and the reactions that occur during the pre-explosive convective burning. To date, determining the makeup of the white dwarf progenitor has relied on indirect proxies, such as the average metallicity of the host stellar population. In this paper, we present analytical calculations supporting the idea that the electron fraction of the progenitor systematically influences the nucleosynthesis of silicon group ejectamore » in Type Ia supernovae. In particular, we suggest the abundances generated in quasi-nuclear statistical equilibrium are preserved during the subsequent freeze-out. This allows potential recovery of Y {sub e} at explosion from the abundances recovered from an observed spectra. We show that measurement of {sup 28}Si, {sup 32}S, {sup 40}Ca, and {sup 54}Fe abundances can be used to construct Y {sub e} in the silicon-rich regions of the supernovae. If these four abundances are determined exactly, they are sufficient to recover Y {sub e} to 6%. This is because these isotopes dominate the composition of silicon-rich material and iron-rich material in quasi-nuclear statistical equilibrium. Analytical analysis shows the {sup 28}Si abundance is insensitive to Y {sub e}, the {sup 32}S abundance has a nearly linear trend with Y {sub e}, and the {sup 40}Ca abundance has a nearly quadratic trend with Y {sub e}. We verify these trends with post-processing of one-dimensional models and show that these trends are reflected in the model's synthetic spectra.« less

The effects of using screencasting as a multimedia pre-training tool to manage the intrinsic cognitive load of chemical equilibrium instruction for advanced high school chemistry students

NASA Astrophysics Data System (ADS)

Musallam, Ramsey

Chemistry is a complex knowledge domain. Specifically, research notes that Chemical Equilibrium presents greater cognitive challenges than other topics in chemistry. Cognitive Load Theory describes the impact a subject, and the learning environment, have on working memory. Intrinsic load is the facet of Cognitive Load Theory that explains the complexity innate to complex subjects. The purpose of this study was to build on the limited research into intrinsic cognitive load, by examining the effects of using multimedia screencasts as a pre-training technique to manage the intrinsic cognitive load of chemical equilibrium instruction for advanced high school chemistry students. A convenience sample of 62 fourth-year high school students enrolled in an advanced chemistry course from a co-ed high school in urban San Francisco were given a chemical equilibrium concept pre-test. Upon conclusion of the pre-test, students were randomly assigned to two groups: pre-training and no pre-training. The pre-training group received a 10 minute and 52 second pre-training screencast that provided definitions, concepts and an overview of chemical equilibrium. After pre-training both group received the same 50-minute instructional lecture. After instruction, all students were given a chemical equilibrium concept post-test. Independent sample t-tests were conducted to examine differences in performance and intrinsic load. No significant differences in performance or intrinsic load, as measured by ratings of mental effort, were observed on the pre-test. Significant differences in performance, t(60)=3.70, p=.0005, and intrinsic load, t(60)=5.34, p=.0001, were observed on the post-test. A significant correlation between total performance scores and total mental effort ratings was also observed, r(60)=-0.44, p=.0003. Because no significant differences in prior knowledge were observed, it can be concluded that pre-training was successful at reducing intrinsic load. Moreover, a significant correlation between performance and mental effort strengthens the argument that performance measures can be used to approximate intrinsic cognitive load.

Multi-Group Maximum Entropy Model for Translational Non-Equilibrium

NASA Technical Reports Server (NTRS)

Jayaraman, Vegnesh; Liu, Yen; Panesi, Marco

2017-01-01

The aim of the current work is to describe a new model for flows in translational non- equilibrium. Starting from the statistical description of a gas proposed by Boltzmann, the model relies on a domain decomposition technique in velocity space. Using the maximum entropy principle, the logarithm of the distribution function in each velocity sub-domain (group) is expressed with a power series in molecular velocity. New governing equations are obtained using the method of weighted residuals by taking the velocity moments of the Boltzmann equation. The model is applied to a spatially homogeneous Boltzmann equation with a Bhatnagar-Gross-Krook1(BGK) model collision operator and the relaxation of an initial non-equilibrium distribution to a Maxwellian is studied using the model. In addition, numerical results obtained using the model for a 1D shock tube problem are also reported.

Argumentation Practices in Classroom: Pre-Service Teachers' Conceptual Understanding of Chemical Equilibrium

ERIC Educational Resources Information Center

Kaya, Ebru

2013-01-01

This study examines the impact of argumentation practices on pre-service teachers' understanding of chemical equilibrium. The sample consisted of 100 pre-service teachers in two classes of a public university. One of these classes was assigned as experimental and the other as control group, randomly. In the experimental group, the subject of…

Numerical simulation of hypersonic inlet flows with equilibrium or finite rate chemistry

NASA Technical Reports Server (NTRS)

Yu, Sheng-Tao; Hsieh, Kwang-Chung; Shuen, Jian-Shun; Mcbride, Bonnie J.

1988-01-01

An efficient numerical program incorporated with comprehensive high temperature gas property models has been developed to simulate hypersonic inlet flows. The computer program employs an implicit lower-upper time marching scheme to solve the two-dimensional Navier-Stokes equations with variable thermodynamic and transport properties. Both finite-rate and local-equilibrium approaches are adopted in the chemical reaction model for dissociation and ionization of the inlet air. In the finite rate approach, eleven species equations coupled with fluid dynamic equations are solved simultaneously. In the local-equilibrium approach, instead of solving species equations, an efficient chemical equilibrium package has been developed and incorporated into the flow code to obtain chemical compositions directly. Gas properties for the reaction products species are calculated by methods of statistical mechanics and fit to a polynomial form for C(p). In the present study, since the chemical reaction time is comparable to the flow residence time, the local-equilibrium model underpredicts the temperature in the shock layer. Significant differences of predicted chemical compositions in shock layer between finite rate and local-equilibrium approaches have been observed.

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.

Technical note: Evaluation of the simultaneous measurements of mesospheric OH, HO2, and O3 under a photochemical equilibrium assumption - a statistical approach

NASA Astrophysics Data System (ADS)

Kulikov, Mikhail Y.; Nechaev, Anton A.; Belikovich, Mikhail V.; Ermakova, Tatiana S.; Feigin, Alexander M.

2018-05-01

This Technical Note presents a statistical approach to evaluating simultaneous measurements of several atmospheric components under the assumption of photochemical equilibrium. We consider simultaneous measurements of OH, HO2, and O3 at the altitudes of the mesosphere as a specific example and their daytime photochemical equilibrium as an evaluating relationship. A simplified algebraic equation relating local concentrations of these components in the 50-100 km altitude range has been derived. The parameters of the equation are temperature, neutral density, local zenith angle, and the rates of eight reactions. We have performed a one-year simulation of the mesosphere and lower thermosphere using a 3-D chemical-transport model. The simulation shows that the discrepancy between the calculated evolution of the components and the equilibrium value given by the equation does not exceed 3-4 % in the full range of altitudes independent of season or latitude. We have developed a statistical Bayesian evaluation technique for simultaneous measurements of OH, HO2, and O3 based on the equilibrium equation taking into account the measurement error. The first results of the application of the technique to MLS/Aura data (Microwave Limb Sounder) are presented in this Technical Note. It has been found that the satellite data of the HO2 distribution regularly demonstrate lower altitudes of this component's mesospheric maximum. This has also been confirmed by model HO2 distributions and comparison with offline retrieval of HO2 from the daily zonal means MLS radiance.

Physics-based statistical learning approach to mesoscopic model selection.

PubMed

Taverniers, Søren; Haut, Terry S; Barros, Kipton; Alexander, Francis J; Lookman, Turab

2015-11-01

In materials science and many other research areas, models are frequently inferred without considering their generalization to unseen data. We apply statistical learning using cross-validation to obtain an optimally predictive coarse-grained description of a two-dimensional kinetic nearest-neighbor Ising model with Glauber dynamics (GD) based on the stochastic Ginzburg-Landau equation (sGLE). The latter is learned from GD "training" data using a log-likelihood analysis, and its predictive ability for various complexities of the model is tested on GD "test" data independent of the data used to train the model on. Using two different error metrics, we perform a detailed analysis of the error between magnetization time trajectories simulated using the learned sGLE coarse-grained description and those obtained using the GD model. We show that both for equilibrium and out-of-equilibrium GD training trajectories, the standard phenomenological description using a quartic free energy does not always yield the most predictive coarse-grained model. Moreover, increasing the amount of training data can shift the optimal model complexity to higher values. Our results are promising in that they pave the way for the use of statistical learning as a general tool for materials modeling and discovery.

Calculations of Excitation Functions of Some Structural Fusion Materials for ( n, t) Reactions up to 50 MeV Energy

NASA Astrophysics Data System (ADS)

Tel, E.; Durgu, C.; Aktı, N. N.; Okuducu, Ş.

2010-06-01

Fusion serves an inexhaustible energy for humankind. Although there have been significant research and development studies on the inertial and magnetic fusion reactor technology, there is still a long way to go to penetrate commercial fusion reactors to the energy market. Tritium self-sufficiency must be maintained for a commercial power plant. For self-sustaining (D-T) fusion driver tritium breeding ratio should be greater than 1.05. So, the working out the systematics of ( n, t) reaction cross sections is of great importance for the definition of the excitation function character for the given reaction taking place on various nuclei at different energies. In this study, ( n, t) reactions for some structural fusion materials such as 27Al, 51V, 52Cr, 55Mn, and 56Fe have been investigated. The new calculations on the excitation functions of 27Al( n, t)25Mg, 51V( n, t)49Ti, 52Cr( n, t)50V, 55Mn( n, t)53Cr and 56Fe( n, t)54Mn reactions have been carried out up to 50 MeV incident neutron energy. In these calculations, the pre-equilibrium and equilibrium effects have been investigated. The pre-equilibrium calculations involve the new evaluated the geometry dependent hybrid model, hybrid model and the cascade exciton model. Equilibrium effects are calculated according to the Weisskopf-Ewing model. Also in the present work, we have calculated ( n, t) reaction cross-sections by using new evaluated semi-empirical formulas developed by Tel et al. at 14-15 MeV energy. The calculated results are discussed and compared with the experimental data taken from the literature.

Modeling a distribution of point defects as misfitting inclusions in stressed solids

NASA Astrophysics Data System (ADS)

Cai, W.; Sills, R. B.; Barnett, D. M.; Nix, W. D.

2014-05-01

The chemical equilibrium distribution of point defects modeled as non-overlapping, spherical inclusions with purely positive dilatational eigenstrain in an isotropically elastic solid is derived. The compressive self-stress inside existing inclusions must be excluded from the stress dependence of the equilibrium concentration of the point defects, because it does no work when a new inclusion is introduced. On the other hand, a tensile image stress field must be included to satisfy the boundary conditions in a finite solid. Through the image stress, existing inclusions promote the introduction of additional inclusions. This is contrary to the prevailing approach in the literature in which the equilibrium point defect concentration depends on a homogenized stress field that includes the compressive self-stress. The shear stress field generated by the equilibrium distribution of such inclusions is proved to be proportional to the pre-existing stress field in the solid, provided that the magnitude of the latter is small, so that a solid containing an equilibrium concentration of point defects can be described by a set of effective elastic constants in the small-stress limit.

Emergent dynamic structures and statistical law in spherical lattice gas automata.

PubMed

Yao, Zhenwei

2017-12-01

Various lattice gas automata have been proposed in the past decades to simulate physics and address a host of problems on collective dynamics arising in diverse fields. In this work, we employ the lattice gas model defined on the sphere to investigate the curvature-driven dynamic structures and analyze the statistical behaviors in equilibrium. Under the simple propagation and collision rules, we show that the uniform collective movement of the particles on the sphere is geometrically frustrated, leading to several nonequilibrium dynamic structures not found in the planar lattice, such as the emergent bubble and vortex structures. With the accumulation of the collision effect, the system ultimately reaches equilibrium in the sense that the distribution of the coarse-grained speed approaches the two-dimensional Maxwell-Boltzmann distribution despite the population fluctuations in the coarse-grained cells. The emergent regularity in the statistical behavior of the system is rationalized by mapping our system to a generalized random walk model. This work demonstrates the capability of the spherical lattice gas automaton in revealing the lattice-guided dynamic structures and simulating the equilibrium physics. It suggests the promising possibility of using lattice gas automata defined on various curved surfaces to explore geometrically driven nonequilibrium physics.

Emergent dynamic structures and statistical law in spherical lattice gas automata

NASA Astrophysics Data System (ADS)

Yao, Zhenwei

2017-12-01

Various lattice gas automata have been proposed in the past decades to simulate physics and address a host of problems on collective dynamics arising in diverse fields. In this work, we employ the lattice gas model defined on the sphere to investigate the curvature-driven dynamic structures and analyze the statistical behaviors in equilibrium. Under the simple propagation and collision rules, we show that the uniform collective movement of the particles on the sphere is geometrically frustrated, leading to several nonequilibrium dynamic structures not found in the planar lattice, such as the emergent bubble and vortex structures. With the accumulation of the collision effect, the system ultimately reaches equilibrium in the sense that the distribution of the coarse-grained speed approaches the two-dimensional Maxwell-Boltzmann distribution despite the population fluctuations in the coarse-grained cells. The emergent regularity in the statistical behavior of the system is rationalized by mapping our system to a generalized random walk model. This work demonstrates the capability of the spherical lattice gas automaton in revealing the lattice-guided dynamic structures and simulating the equilibrium physics. It suggests the promising possibility of using lattice gas automata defined on various curved surfaces to explore geometrically driven nonequilibrium physics.

Perspective: chemical dynamics simulations of non-statistical reaction dynamics

PubMed Central

Ma, Xinyou; Hase, William L.

2017-01-01

Non-statistical chemical dynamics are exemplified by disagreements with the transition state (TS), RRKM and phase space theories of chemical kinetics and dynamics. The intrinsic reaction coordinate (IRC) is often used for the former two theories, and non-statistical dynamics arising from non-IRC dynamics are often important. In this perspective, non-statistical dynamics are discussed for chemical reactions, with results primarily obtained from chemical dynamics simulations and to a lesser extent from experiment. The non-statistical dynamical properties discussed are: post-TS dynamics, including potential energy surface bifurcations, product energy partitioning in unimolecular dissociation and avoiding exit-channel potential energy minima; non-RRKM unimolecular decomposition; non-IRC dynamics; direct mechanisms for bimolecular reactions with pre- and/or post-reaction potential energy minima; non-TS theory barrier recrossings; and roaming dynamics. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’. PMID:28320906

Linear theory for filtering nonlinear multiscale systems with model error

PubMed Central

Berry, Tyrus; Harlim, John

2014-01-01

In this paper, we study filtering of multiscale dynamical systems with model error arising from limitations in resolving the smaller scale processes. In particular, the analysis assumes the availability of continuous-time noisy observations of all components of the slow variables. Mathematically, this paper presents new results on higher order asymptotic expansion of the first two moments of a conditional measure. In particular, we are interested in the application of filtering multiscale problems in which the conditional distribution is defined over the slow variables, given noisy observation of the slow variables alone. From the mathematical analysis, we learn that for a continuous time linear model with Gaussian noise, there exists a unique choice of parameters in a linear reduced model for the slow variables which gives the optimal filtering when only the slow variables are observed. Moreover, these parameters simultaneously give the optimal equilibrium statistical estimates of the underlying system, and as a consequence they can be estimated offline from the equilibrium statistics of the true signal. By examining a nonlinear test model, we show that the linear theory extends in this non-Gaussian, nonlinear configuration as long as we know the optimal stochastic parametrization and the correct observation model. However, when the stochastic parametrization model is inappropriate, parameters chosen for good filter performance may give poor equilibrium statistical estimates and vice versa; this finding is based on analytical and numerical results on our nonlinear test model and the two-layer Lorenz-96 model. Finally, even when the correct stochastic ansatz is given, it is imperative to estimate the parameters simultaneously and to account for the nonlinear feedback of the stochastic parameters into the reduced filter estimates. In numerical experiments on the two-layer Lorenz-96 model, we find that the parameters estimated online, as part of a filtering procedure, simultaneously produce accurate filtering and equilibrium statistical prediction. In contrast, an offline estimation technique based on a linear regression, which fits the parameters to a training dataset without using the filter, yields filter estimates which are worse than the observations or even divergent when the slow variables are not fully observed. This finding does not imply that all offline methods are inherently inferior to the online method for nonlinear estimation problems, it only suggests that an ideal estimation technique should estimate all parameters simultaneously whether it is online or offline. PMID:25002829

Exploring the use of multiple analogical models when teaching and learning chemical equilibrium

NASA Astrophysics Data System (ADS)

Harrison, Allan G.; de Jong, Onno

2005-12-01

This study describes the multiple analogical models used to introduce and teach Grade 12 chemical equilibrium. We examine the teacher's reasons for using models, explain each model's development during the lessons, and analyze the understandings students derived from the models. A case study approach was used and the data were drawn from the observation of three consecutive Grade 12 lessons on chemical equilibrium, pre- and post-lesson interviews, and delayed student interviews. The key analogical models used in teaching were: the school dance; the sugar in a teacup; the pot of curry; and the busy highway. The lesson and interview data were subject to multiple, independent analyses and yielded the following outcomes: The teacher planned to use the students' prior knowledge wherever possible and he responded to student questions with stories and extended and enriched analogies. He planned to discuss where each analogy broke down but did not. The students enjoyed the teaching but built variable mental models of equilibrium and some of their analogical mappings were unreliable. A female student disliked masculine analogies, other students tended to see elements of the multiple models in isolation, and some did not recognize all the analogical mappings embedded in the teaching plan. Most students learned that equilibrium reactions are dynamic, occur in closed systems, and the forward and reverse reactions are balanced. We recommend the use of multiple analogies like these and insist that teachers always show where the analogy breaks down and carefully negotiate the conceptual outcomes.

Probability distributions of molecular observables computed from Markov models. II. Uncertainties in observables and their time-evolution

NASA Astrophysics Data System (ADS)

Chodera, John D.; Noé, Frank

2010-09-01

Discrete-state Markov (or master equation) models provide a useful simplified representation for characterizing the long-time statistical evolution of biomolecules in a manner that allows direct comparison with experiments as well as the elucidation of mechanistic pathways for an inherently stochastic process. A vital part of meaningful comparison with experiment is the characterization of the statistical uncertainty in the predicted experimental measurement, which may take the form of an equilibrium measurement of some spectroscopic signal, the time-evolution of this signal following a perturbation, or the observation of some statistic (such as the correlation function) of the equilibrium dynamics of a single molecule. Without meaningful error bars (which arise from both approximation and statistical error), there is no way to determine whether the deviations between model and experiment are statistically meaningful. Previous work has demonstrated that a Bayesian method that enforces microscopic reversibility can be used to characterize the statistical component of correlated uncertainties in state-to-state transition probabilities (and functions thereof) for a model inferred from molecular simulation data. Here, we extend this approach to include the uncertainty in observables that are functions of molecular conformation (such as surrogate spectroscopic signals) characterizing each state, permitting the full statistical uncertainty in computed spectroscopic experiments to be assessed. We test the approach in a simple model system to demonstrate that the computed uncertainties provide a useful indicator of statistical variation, and then apply it to the computation of the fluorescence autocorrelation function measured for a dye-labeled peptide previously studied by both experiment and simulation.

Pre-Service Mathematics Teachers' Use of Probability Models in Making Informal Inferences about a Chance Game

ERIC Educational Resources Information Center

Kazak, Sibel; Pratt, Dave

2017-01-01

This study considers probability models as tools for both making informal statistical inferences and building stronger conceptual connections between data and chance topics in teaching statistics. In this paper, we aim to explore pre-service mathematics teachers' use of probability models for a chance game, where the sum of two dice matters in…

A Conditional Curie-Weiss Model for Stylized Multi-group Binary Choice with Social Interaction

NASA Astrophysics Data System (ADS)

Opoku, Alex Akwasi; Edusei, Kwame Owusu; Ansah, Richard Kwame

2018-04-01

This paper proposes a conditional Curie-Weiss model as a model for decision making in a stylized society made up of binary decision makers that face a particular dichotomous choice between two options. Following Brock and Durlauf (Discrete choice with social interaction I: theory, 1955), we set-up both socio-economic and statistical mechanical models for the choice problem. We point out when both the socio-economic and statistical mechanical models give rise to the same self-consistent equilibrium mean choice level(s). Phase diagram of the associated statistical mechanical model and its socio-economic implications are discussed.

Pasta nucleosynthesis: Molecular dynamics simulations of nuclear statistical equilibrium

NASA Astrophysics Data System (ADS)

Caplan, M. E.; Schneider, A. S.; Horowitz, C. J.; Berry, D. K.

2015-06-01

Background: Exotic nonspherical nuclear pasta shapes are expected in nuclear matter at just below saturation density because of competition between short-range nuclear attraction and long-range Coulomb repulsion. Purpose: We explore the impact nuclear pasta may have on nucleosynthesis during neutron star mergers when cold dense nuclear matter is ejected and decompressed. Methods: We use a hybrid CPU/GPU molecular dynamics (MD) code to perform decompression simulations of cold dense matter with 51 200 and 409 600 nucleons from 0.080 fm-3 down to 0.00125 fm-3 . Simulations are run for proton fractions YP= 0.05, 0.10, 0.20, 0.30, and 0.40 at temperatures T = 0.5, 0.75, and 1.0 MeV. The final composition of each simulation is obtained using a cluster algorithm and compared to a constant density run. Results: Size of nuclei in the final state of decompression runs are in good agreement with nuclear statistical equilibrium (NSE) models for temperatures of 1 MeV while constant density runs produce nuclei smaller than the ones obtained with NSE. Our MD simulations produces unphysical results with large rod-like nuclei in the final state of T =0.5 MeV runs. Conclusions: Our MD model is valid at higher densities than simple nuclear statistical equilibrium models and may help determine the initial temperatures and proton fractions of matter ejected in mergers.

Particle Sorting and Motility Out of Equilibrium

NASA Astrophysics Data System (ADS)

Sandford, Cato

The theory of equilibrium statistical physics, formulated over a century ago, provides an excellent description of physical systems which have reached a static, relaxed state. Such systems can be loosely thought of as maximally disordered, in keeping with the Second Law of Thermodynamics which states that a thermal system in equilibrium has reached a state of highest entropy. However, many entities in the world around us maintain themselves in an remarkably ordered and dynamic state, and must pay for this by producing entropy in their surroundings. Organisms, for example, convert chemical energy (food) into heat, which is then dumped into the environment, raising its entropy. Systems which produce entropy through any mechanism must be described by theories of non-equilibrium statistical physics, for which there currently exists no unified framework or ontology. Here we examine two specific cases of non-equilibrium phenomena from a theoretical perspective. First, we explore the behaviour of microscopic particles which continually dissipate energy to propel themselves through their environment. Second, we consider how devices which distinguish between different types of particles can exploit non-equilibrium processes to enhance their performance. For the case of self-propelled particles, we consider a theoretical model where the particle's propulsion force has "memory"--it is a random process whose instantaneous value depends on its past evolution. This introduces a persistence in the particle's motion, and requires the dissipation of energy into its surroundings. These particles are found to exhibit a variety of behaviours forbidden in equilibrium systems: for instance they may cluster around barriers, exert unbalanced forces, and sustain steady flows through space. We develop the understanding of these particles' dynamics through a combination of explicit calculations, approximations and numerical simulation which characterise and quantify their non-equilibrium behaviour. The second situation investigated concerns the physics of particle-sorting, which is fundamental to biological systems. We introduce a number of model devices designed to distinguish between and segregate two species of particles, and analyse how the quality and speed of their operation may be influenced by providing them with an energy source which pushes them out of equilibrium. We identify different physical regimes, where our devices may consume energy to deliver better results or deliver them faster or both; and we furthermore connect the broader theory of particle sorting to the fundamental theoretical framework of statistical physics.

Statistical theory of light nucleus reactions with 1p-shell light nuclei

NASA Astrophysics Data System (ADS)

Xiaojun, Sun; Jingshang, Zhang

2017-09-01

The 1p-shell light elements (Li, Be, B, C, N, and O) had long been selected as the most important materials for improving neutron economy in thermal and fast fission reactors and in the design of accelerator-driven spallation neutron sources. A statistical theory of light nucleus reactions (STLN) is proposed to describe the double-differential cross sections for both neutron and light charged particle induced nuclear reactions with 1p-shell light nuclei. The dynamics of STLN is described by the unified Hauser-Feshbach and exciton model, in which the angular momentum and parity conservations are strictly considered in equilibrium and pre-equilibrium processes. The Coulomb barriers of the incoming and outgoing charged particles, which significantly influence the open channels of the reaction, can be reasonably considered in incident channel and different outgoing channels. In kinematics, the recoiling effects in various emission processes are strictly taken into account. The analytical energy and angular spectra of the reaction products in sequential and simultaneous emission processes are obtained in terms of the new integral formula proposed in our recent paper. Taking 12C(n, xn), 9Be(n, xn), 16O(n, xn), and 9Be(p,xn) reactions as examples, we had calculated the double-differential cross sections of outgoing neutrons and compared with the experimental data. In addition, we had also calculated the partition and total kerma coefficients for 12C(n, xn) and 16O(n, xn) reactions, respectively. The existing experimental data can be remarkably well reproduced by STLN, which had been used to set up file-6 in CENDL database.

Strongly magnetized classical plasma models

NASA Technical Reports Server (NTRS)

Montgomery, D. C.

1972-01-01

The class of plasma processes for which the so-called Vlasov approximation is inadequate is investigated. Results from the equilibrium statistical mechanics of two-dimensional plasmas are derived. These results are independent of the presence of an external dc magnetic field. The nonequilibrium statistical mechanics of the electrostatic guiding-center plasma, a two-dimensional plasma model, is discussed. This model is then generalized to three dimensions. The guiding-center model is relaxed to include finite Larmor radius effects for a two-dimensional plasma.

Proton bombarded reactions of Calcium target nuclei

NASA Astrophysics Data System (ADS)

Tel, Eyyup; Sahan, Muhittin; Sarpün, Ismail Hakki; Kavun, Yusuf; Gök, Ali Armagan; Depedelen, Mesut

2017-09-01

In this study, proton bombarded nuclear reactions calculations of Calcium target nuclei have been investigated in the incident proton energy range of 1-50 MeV. The excitation functions for 40Ca target nuclei reactions have been calculated by using PCROSS nuclear reaction calculation code. Weisskopf-Ewing and the full exciton models were used for equilibrium and for pre-equilibrium calculations, respectively. The excitation functions for 40Ca target nuclei reactions (p,α), (p,n), (p,p) have been calculated using the semi-empirical formula Tel et al. [5].

The non-equilibrium nature of culinary evolution

NASA Astrophysics Data System (ADS)

Kinouchi, Osame; Diez-Garcia, Rosa W.; Holanda, Adriano J.; Zambianchi, Pedro; Roque, Antonio C.

2008-07-01

Food is an essential part of civilization, with a scope that ranges from the biological to the economic and cultural levels. Here, we study the statistics of ingredients and recipes taken from Brazilian, British, French and Medieval cookery books. We find universal distributions with scale invariant behaviour. We propose a copy-mutate process to model culinary evolution that fits our empirical data very well. We find a cultural 'founder effect' produced by the non-equilibrium dynamics of the model. Both the invariant and idiosyncratic aspects of culture are accounted for by our model, which may have applications in other kinds of evolutionary processes.

Network Polymers Formed Under Nonideal Conditions.

DTIC Science & Technology

1986-12-01

the system or the limited ability of the statistical model to account for stochastic correlations. The viscosity of the reacting system was measured as...based on competing reactions (ring, chain) and employs equilibrium chain statistics . The work thus far has been limited to single cycle growth on an...polymerizations, because a large number of differential equations must be solved. The Makovian approach (sometimes referred to as the statistical or

Strategies for Reduced-Order Models in Uncertainty Quantification of Complex Turbulent Dynamical Systems

NASA Astrophysics Data System (ADS)

Qi, Di

Turbulent dynamical systems are ubiquitous in science and engineering. Uncertainty quantification (UQ) in turbulent dynamical systems is a grand challenge where the goal is to obtain statistical estimates for key physical quantities. In the development of a proper UQ scheme for systems characterized by both a high-dimensional phase space and a large number of instabilities, significant model errors compared with the true natural signal are always unavoidable due to both the imperfect understanding of the underlying physical processes and the limited computational resources available. One central issue in contemporary research is the development of a systematic methodology for reduced order models that can recover the crucial features both with model fidelity in statistical equilibrium and with model sensitivity in response to perturbations. In the first part, we discuss a general mathematical framework to construct statistically accurate reduced-order models that have skill in capturing the statistical variability in the principal directions of a general class of complex systems with quadratic nonlinearity. A systematic hierarchy of simple statistical closure schemes, which are built through new global statistical energy conservation principles combined with statistical equilibrium fidelity, are designed and tested for UQ of these problems. Second, the capacity of imperfect low-order stochastic approximations to model extreme events in a passive scalar field advected by turbulent flows is investigated. The effects in complicated flow systems are considered including strong nonlinear and non-Gaussian interactions, and much simpler and cheaper imperfect models with model error are constructed to capture the crucial statistical features in the stationary tracer field. Several mathematical ideas are introduced to improve the prediction skill of the imperfect reduced-order models. Most importantly, empirical information theory and statistical linear response theory are applied in the training phase for calibrating model errors to achieve optimal imperfect model parameters; and total statistical energy dynamics are introduced to improve the model sensitivity in the prediction phase especially when strong external perturbations are exerted. The validity of reduced-order models for predicting statistical responses and intermittency is demonstrated on a series of instructive models with increasing complexity, including the stochastic triad model, the Lorenz '96 model, and models for barotropic and baroclinic turbulence. The skillful low-order modeling methods developed here should also be useful for other applications such as efficient algorithms for data assimilation.

Introduction

NASA Astrophysics Data System (ADS)

Cohen, E. G. D.

Lecture notes are organized around the key word dissipation, while focusing on a presentation of modern theoretical developments in the study of irreversible phenomena. A broad cross-disciplinary perspective towards non-equilibrium statistical mechanics is backed by the general theory of nonlinear and complex dynamical systems. The classical-quantum intertwine and semiclassical dissipative borderline issue (decoherence, "classical out of quantum") are here included . Special emphasis is put on links between the theory of classical and quantum dynamical systems (temporal disorder, dynamical chaos and transport processes) with central problems of non-equilibrium statistical mechanics like e.g. the connection between dynamics and thermodynamics, relaxation towards equilibrium states and mechanisms capable to drive and next maintain the physical system far from equilibrium, in a non-equilibrium steady (stationary) state. The notion of an equilibrium state - towards which a system naturally evolves if left undisturbed - is a fundamental concept of equilibrium statistical mechanics. Taken as a primitive point of reference that allows to give an unambiguous status to near equilibrium and far from equilibrium systems, together with the dynamical notion of a relaxation (decay) towards a prescribed asymptotic invariant measure or probability distribution (properties of ergodicity and mixing are implicit). A related issue is to keep under control the process of driving a physical system away from an initial state of equilibrium and either keeping it in another (non-equilibrium) steady state or allowing to restore the initial data (return back, relax). To this end various models of environment (heat bath, reservoir, thermostat, measuring instrument etc.), and the environment - system coupling are analyzed. The central theme of the book is the dynamics of dissipation and various mechanisms responsible for the irreversible behaviour (transport properties) of open systems on classical and quantum levels of description. A distinguishing feature of these lecture notes is that microscopic foundations of irreversibility are investigated basically in terms of "small" systems, when the "system" and/or "environment" may have a finite (and small) number of degrees of freedom and may be bounded. This is to be contrasted with the casual understanding of statistical mechanics which is regarded to refer to systems with a very large number of degrees of freedom. In fact, it is commonly accepted that the accumulation of effects due to many (range of the Avogadro number) particles is required for statistical mechanics reasoning. Albeit those large numbers are not at all sufficient for transport properties. A helpful hint towards this conceptual turnover comes from the observation that for chaotic dynamical systems the random time evolution proves to be compatible with the underlying purely deterministic laws of motion. Chaotic features of the classical dynamics already appear in systems with two degrees of freedom and such systems need to be described in statistical terms, if we wish to quantify the dynamics of relaxation towards an invariant ergodic measure. The relaxation towards equilibrium finds a statistical description through an analysis of statistical ensembles. This entails an extension of the range of validity of statistical mechanics to small classical systems. On the other hand, the dynamics of fluctuations in macroscopic dissipative systems (due to their molecular composition and thermal mobility) may render a characterization of such systems as being chaotic. That motivates attempts of understanding the role of microscopic chaos and various "chaotic hypotheses" - dynamical systems approach is being pushed down to the level of atoms, molecules and complex matter constituents, whose natural substitute are low-dimensional model subsystems (encompassing as well the mesoscopic "quantum chaos") - in non-equilibrium transport phenomena. On the way a number of questions is addressed like e.g.: is there, or what is the nature of a connection between chaos (modern theory of dynamical systems) and irreversible thermodynamics; can really quantum chaos explain some peculiar features of quantum transport? The answer in both cases is positive, modulo a careful discrimination between viewing the dynamical chaos as a necessary or sufficient basis for irreversibility. In those dynamical contexts, another key term dynamical semigroups refers to major technical tools appropriate for the "dissipative mathematics", modelling irreversible behaviour on the classical and quantum levels of description. Dynamical systems theory and "quantum chaos" research involve both a high level of mathematical sophistication and heavy computer "experimentation". One of the present volume specific flavors is a tutorial access to quite advanced mathematical tools. They gradually penetrate the classical and quantum dynamical semigroup description, while culminating in the noncommutative Brillouin zone construction as a prerequisite to understand transport in aperiodic solids. Lecture notes are structured into chapters to give a better insight into major conceptual streamlines. Chapter I is devoted to a discussion of non-equilibrium steady states and, through so-called chaotic hypothesis combined with suitable fluctuation theorems, elucidates the role of Sinai-Ruelle-Bowen distribution in both equilibrium and non-equilibrium statistical physics frameworks (E. G. D. Cohen). Links between dynamics and statistics (Boltzmann versus Tsallis) are also discussed. Fluctuation relations and a survey of deterministic thermostats are given in the context of non-equilibrium steady states of fluids (L. Rondoni). Response of systems driven far from equilibrium is analyzed on the basis of a central assertion about the existence of the statistical representation in terms of an ensemble of dynamical realizations of the driving process. Non-equilibrium work relation is deduced for irreversible processes (C. Jarzynski). The survey of non-equilibrium steady states in statistical mechanics of classical and quantum systems employs heat bath models and the random matrix theory input. The quantum heat bath analysis and derivation of fluctuation-dissipation theorems is performed by means of the influence functional technique adopted to solve quantum master equations (D. Kusnezov). Chapter II deals with an issue of relaxation and its dynamical theory in both classical and quantum contexts. Pollicott-Ruelle resonance background for the exponential decay scenario is discussed for irreversible processes of diffusion in the Lorentz gas and multibaker models (P. Gaspard). The Pollicott-Ruelle theory reappears as a major inspiration in the survey of the behaviour of ensembles of chaotic systems, with a focus on model systems for which no rigorous results concerning the exponential decay of correlations in time is available (S. Fishman). The observation, that non-equilibrium transport processes in simple classical chaotic systems can be described in terms of fractal structures developing in the system phase space, links their formation and properties with the entropy production in the course of diffusion processes displaying a low dimensional deterministic (chaotic) origin (J. R. Dorfman). Chapter III offers an introduction to the theory of dynamical semigroups. Asymptotic properties of Markov operators and Markov semigroups acting in the set of probability densities (statistical ensemble notion is implicit) are analyzed. Ergodicity, mixing, strong (complete) mixing and sweeping are discussed in the familiar setting of "noise, chaos and fractals" (R. Rudnicki). The next step comprises a passage to quantum dynamical semigroups and completely positive dynamical maps, with an ultimate goal to introduce a consistent framework for the analysis of irreversible phenomena in open quantum systems, where dissipation and decoherence are crucial concepts (R. Alicki). Friction and damping in classical and quantum mechanics of finite dissipative systems is analyzed by means of Markovian quantum semigroups with special emphasis on the issue of complete positivity (M. Fannes). Specific two-level model systems of elementary particle physics (kaons) and rudiments of neutron interferometry are employed to elucidate a distinction between positivity and complete positivity (F. Benatti). Quantization of dynamics of stochastic models related to equilibrium Gibbs states results in dynamical maps which form quantum stochastic dynamical semigroups (W. A. Majewski). Chapter IV addresses diverse but deeply interrelated features of driven chaotic (mesoscopic) classical and quantum systems, their dissipative properties, notions of quantum irreversibility, entanglement, dephasing and decoherence. A survey of non-perturbative quantum effects for open quantum systems is concluded by outlining the discrepancies between random matrix theory and non-perturbative semiclassical predictions (D. Cohen). As a useful supplement to the subject of bounded open systems, methods of quantum state control in a cavity (coherent versus incoherent dynamics and dissipation) are described for low dimensional quantum systems (A. Buchleitner). The dynamics of open quantum systems can be alternatively described by means of non-Markovian stochastic Schrödinger equation, jointly for an open system and its environment, which moves us beyond the Linblad evolution scenario of Markovian dynamical semigroups. The quantum Brownian motion is considered (W. Strunz) . Chapter V enforces a conceptual transition 'from "small" to "large" systems with emphasis on irreversible thermodynamics of quantum transport. Typical features of the statistical mechanics of infinitely extended systems and the dynamical (small) systems approach are described by means of representative examples of relaxation towards asymptotic steady states: quantum one-dimensional lattice conductor and an open multibaker map (S. Tasaki). Dissipative transport in aperiodic solids is reviewed by invoking methods on noncommutative geometry. The anomalous Drude formula is derived. The occurence of quantum chaos is discussed together with its main consequences (J. Bellissard). The chapter is concluded by a survey of scaling limits of the N-body Schrödinger quantum dynamics, where classical evolution equations of irreversible statistical mechanics (linear Boltzmann, Hartree, Vlasov) emerge "out of quantum". In particular, a scaling limit of one body quantum dynamics with impurities (static random potential) and that of quantum dynamics with weakly coupled phonons are shown to yield the linear Boltzmann equation (L. Erdös). Various interrelations between chapters and individual lectures, plus a detailed fine-tuned information about the subject matter coverage of the volume, can be recovered by examining an extensive index.

The non-equilibrium allele frequency spectrum in a Poisson random field framework.

PubMed

Kaj, Ingemar; Mugal, Carina F

2016-10-01

In population genetic studies, the allele frequency spectrum (AFS) efficiently summarizes genome-wide polymorphism data and shapes a variety of allele frequency-based summary statistics. While existing theory typically features equilibrium conditions, emerging methodology requires an analytical understanding of the build-up of the allele frequencies over time. In this work, we use the framework of Poisson random fields to derive new representations of the non-equilibrium AFS for the case of a Wright-Fisher population model with selection. In our approach, the AFS is a scaling-limit of the expectation of a Poisson stochastic integral and the representation of the non-equilibrium AFS arises in terms of a fixation time probability distribution. The known duality between the Wright-Fisher diffusion process and a birth and death process generalizing Kingman's coalescent yields an additional representation. The results carry over to the setting of a random sample drawn from the population and provide the non-equilibrium behavior of sample statistics. Our findings are consistent with and extend a previous approach where the non-equilibrium AFS solves a partial differential forward equation with a non-traditional boundary condition. Moreover, we provide a bridge to previous coalescent-based work, and hence tie several frameworks together. Since frequency-based summary statistics are widely used in population genetics, for example, to identify candidate loci of adaptive evolution, to infer the demographic history of a population, or to improve our understanding of the underlying mechanics of speciation events, the presented results are potentially useful for a broad range of topics. Copyright © 2016 Elsevier Inc. All rights reserved.

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.

Solar flare model atmospheres

NASA Technical Reports Server (NTRS)

Hawley, Suzanne L.; Fisher, George H.

1993-01-01

Solar flare model atmospheres computed under the assumption of energetic equilibrium in the chromosphere are presented. The models use a static, one-dimensional plane parallel geometry and are designed within a physically self-consistent coronal loop. Assumed flare heating mechanisms include collisions from a flux of non-thermal electrons and x-ray heating of the chromosphere by the corona. The heating by energetic electrons accounts explicitly for variations of the ionized fraction with depth in the atmosphere. X-ray heating of the chromosphere by the corona incorporates a flare loop geometry by approximating distant portions of the loop with a series of point sources, while treating the loop leg closest to the chromospheric footpoint in the plane-parallel approximation. Coronal flare heating leads to increased heat conduction, chromospheric evaporation and subsequent changes in coronal pressure; these effects are included self-consistently in the models. Cooling in the chromosphere is computed in detail for the important optically thick HI, CaII and MgII transitions using the non-LTE prescription in the program MULTI. Hydrogen ionization rates from x-ray photo-ionization and collisional ionization by non-thermal electrons are included explicitly in the rate equations. The models are computed in the 'impulsive' and 'equilibrium' limits, and in a set of intermediate 'evolving' states. The impulsive atmospheres have the density distribution frozen in pre-flare configuration, while the equilibrium models assume the entire atmosphere is in hydrostatic and energetic equilibrium. The evolving atmospheres represent intermediate stages where hydrostatic equilibrium has been established in the chromosphere and corona, but the corona is not yet in energetic equilibrium with the flare heating source. Thus, for example, chromospheric evaporation is still in the process of occurring.

Mixed-order phase transition in a minimal, diffusion-based spin model.

PubMed

Fronczak, Agata; Fronczak, Piotr

2016-07-01

In this paper we exactly solve, within the grand canonical ensemble, a minimal spin model with the hybrid phase transition. We call the model diffusion based because its Hamiltonian can be recovered from a simple dynamic procedure, which can be seen as an equilibrium statistical mechanics representation of a biased random walk. We outline the derivation of the phase diagram of the model, in which the triple point has the hallmarks of the hybrid transition: discontinuity in the average magnetization and algebraically diverging susceptibilities. At this point, two second-order transition curves meet in equilibrium with the first-order curve, resulting in a prototypical mixed-order behavior.

Punctuated equilibrium dynamics in human communications

NASA Astrophysics Data System (ADS)

Peng, Dan; Han, Xiao-Pu; Wei, Zong-Wen; Wang, Bing-Hong

2015-10-01

A minimal model based on network incorporating individual interactions is proposed to study the non-Poisson statistical properties of human behavior: individuals in system interact with their neighbors, the probability of an individual acting correlates to its activity, and all the individuals involved in action will change their activities randomly. The model reproduces varieties of spatial-temporal patterns observed in empirical studies of human daily communications, providing insight into various human activities and embracing a range of realistic social interacting systems, particularly, intriguing bimodal phenomenon. This model bridges priority queueing theory and punctuated equilibrium dynamics, and our modeling and analysis is likely to shed light on non-Poisson phenomena in many complex systems.

Controlling species richness in spin-glass model ecosystems

NASA Astrophysics Data System (ADS)

Poderoso, Fábio C.; Fontanari, José F.

2006-11-01

Within the framework of the random replicator model of ecosystems, we use equilibrium statistical mechanics tools to study the effect of manipulating the ecosystem so as to guarantee that a fixed fraction of the surviving species at equilibrium display a predefined set of characters (e.g., characters of economic value). Provided that the intraspecies competition is not too weak, we find that the consequence of such intervention on the ecosystem composition is a significant increase on the number of species that become extinct, and so the impoverishment of the ecosystem.

Galactic Abundance Gradients fro IR Fine Strucuture LInes in Compact H II regions

NASA Technical Reports Server (NTRS)

Afflerbach, A.; Churchwell, E.; Werner, M. W.

1996-01-01

We present observations of the [S III]19(micro)m, [O III]52 and 88(micro)m, and [N III]57(micro)m lines toward 18 compact and ultracompact (UC) H II regions. These data were combined with data from the literature and high-resolution radio continuum maps to construct detailed statistical equilibrium and ionization equilibrium models of 34 compact H II regions located at galactocentric distances (Dg)0-12kpc. Our models simultaneously fit the observed IR fine-structure lines and high-resolution radio continuum maps.

Ensemble inequivalence and Maxwell construction in the self-gravitating ring model

NASA Astrophysics Data System (ADS)

Rocha Filho, T. M.; Silvestre, C. H.; Amato, M. A.

2018-06-01

The statement that Gibbs equilibrium ensembles are equivalent is a base line in many approaches in the context of equilibrium statistical mechanics. However, as a known fact, for some physical systems this equivalence may not be true. In this paper we illustrate from first principles the inequivalence between the canonical and microcanonical ensembles for a system with long range interactions. We make use of molecular dynamics simulations and Monte Carlo simulations to explore the thermodynamics properties of the self-gravitating ring model and discuss on what conditions the Maxwell construction is applicable.

Mass loss from pre-main-sequence accretion disks. I - The accelerating wind of FU Orionis

NASA Technical Reports Server (NTRS)

Calvet, Nuria; Hartmann, Lee; Kenyon, Scott J.

1993-01-01

We present evidence that the wind of the pre-main-sequence object FU Orionis arises from the surface of the luminous accretion disk. A disk wind model calculated assuming radiative equilibrium explains the differential behavior of the observed asymmetric absorption-line profiles. The model predicts that strong lines should be asymmetric and blueshifted, while weak lines should be symmetric and double-peaked due to disk rotation, in agreement with observations. We propose that many blueshifted 'shell' absorption features are not produced in a true shell of material, but rather form in a differentially expanding wind that is rapidly rotating. The inference of rapid rotation supports the proposal that pre-main-sequence disk winds are rotationally driven.

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

Probability of identity by descent in metapopulations.

PubMed Central

Kaj, I; Lascoux, M

1999-01-01

Equilibrium probabilities of identity by descent (IBD), for pairs of genes within individuals, for genes between individuals within subpopulations, and for genes between subpopulations are calculated in metapopulation models with fixed or varying colony sizes. A continuous-time analog to the Moran model was used in either case. For fixed-colony size both propagule and migrant pool models were considered. The varying population size model is based on a birth-death-immigration (BDI) process, to which migration between colonies is added. Wright's F statistics are calculated and compared to previous results. Adding between-island migration to the BDI model can have an important effect on the equilibrium probabilities of IBD and on Wright's index. PMID:10388835

The Diagnostic Potential of Fe Lines Applied to Protostellar Jets

NASA Astrophysics Data System (ADS)

Giannini, T.; Nisini, B.; Antoniucci, S.; Alcalá, J. M.; Bacciotti, F.; Bonito, R.; Podio, L.; Stelzer, B.; Whelan, E. T.

2013-11-01

We investigate the diagnostic capabilities of iron lines for tracing the physical conditions of shock-excited gas in jets driven by pre-main sequence stars. We have analyzed the 3000-25000 Å, X-shooter spectra of two jets driven by the pre-main sequence stars ESO-Hα 574 and Par-Lup 3-4. Both spectra are very rich in [Fe II] lines over the whole spectral range; in addition, lines from [Fe III] are detected in the ESO-Hα 574 spectrum. Non-local thermal equilibrium codes solving the equations of the statistical equilibrium along with codes for the ionization equilibrium are used to derive the gas excitation conditions of electron temperature and density and fractional ionization. An estimate of the iron gas-phase abundance is provided by comparing the iron lines emissivity with that of neutral oxygen at 6300 Å. The [Fe II] line analysis indicates that the jet driven by ESO-Hα 574 is, on average, colder (T e ~ 9000 K), less dense (n e ~ 2 × 104 cm-3), and more ionized (x e ~ 0.7) than the Par-Lup 3-4 jet (T e ~ 13,000 K, n e ~ 6 × 104 cm-3, x e < 0.4), even if the existence of a higher density component (n e ~ 2 × 105 cm-3) is probed by the [Fe III] and [Fe II] ultra-violet lines. The physical conditions derived from the iron lines are compared with shock models suggesting that the shock at work in ESO-Hα 574 is faster and likely more energetic than the Par-Lup 3-4 shock. This latter feature is confirmed by the high percentage of gas-phase iron measured in ESO-Hα 574 (50%-60% of its solar abundance in comparison with less than 30% in Par-Lup 3-4), which testifies that the ESO-Hα 574 shock is powerful enough to partially destroy the dust present inside the jet. This work demonstrates that a multiline Fe analysis can be effectively used to probe the excitation and ionization conditions of the gas in a jet without any assumption on ionic abundances. The main limitation on the diagnostics resides in the large uncertainties of the atomic data, which, however, can be overcome through a statistical approach involving many lines. Based on observations collected with X-shooter at the Very Large Telescope on Cerro Paranal (Chile), operated by the European Southern Observatory (ESO). Program ID: 085.C-0238(A).

Ionization and thermal equilibrium models for O star winds based on time-independent radiation-driven wind theory

NASA Technical Reports Server (NTRS)

Drew, J. E.

1989-01-01

Ab initio ionization and thermal equilibrium models are calculated for the winds of O stars using the results of steady state radiation-driven wind theory to determine the input parameters. Self-consistent methods are used for the roles of H, He, and the most abundant heavy elements in both the statistical and the thermal equilibrium. The model grid was chosen to encompass all O spectral subtypes and the full range of luminosity classes. Results of earlier modeling of O star winds by Klein and Castor (1978) are reproduced and used to motivate improvements in the treatment of the hydrogen equilibrium. The wind temperature profile is revealed to be sensitive to gross changes in the heavy element abundances, but insensitive to other factors considered such as the mass-loss rate and velocity law. The reduced wind temperatures obtained in observing the luminosity dependence of the Si IV lambda 1397 wind absorption profile are shown to eliminate any prospect of explaining the observed O VI lambda 1036 line profiles in terms of time-independent radiation-driven wind theory.

Sensitivity analysis of the parameters of an HIV/AIDS model with condom campaign and antiretroviral therapy

NASA Astrophysics Data System (ADS)

Marsudi, Hidayat, Noor; Wibowo, Ratno Bagus Edy

2017-12-01

In this article, we present a deterministic model for the transmission dynamics of HIV/AIDS in which condom campaign and antiretroviral therapy are both important for the disease management. We calculate the effective reproduction number using the next generation matrix method and investigate the local and global stability of the disease-free equilibrium of the model. Sensitivity analysis of the effective reproduction number with respect to the model parameters were carried out. Our result shows that efficacy rate of condom campaign, transmission rate for contact with the asymptomatic infective, progression rate from the asymptomatic infective to the pre-AIDS infective, transmission rate for contact with the pre-AIDS infective, ARV therapy rate, proportion of the susceptible receiving condom campaign and proportion of the pre-AIDS receiving ARV therapy are highly sensitive parameters that effect the transmission dynamics of HIV/AIDS infection.

Modelling of electronic excitation and radiation in the Direct Simulation Monte Carlo Macroscopic Chemistry Method

NASA Astrophysics Data System (ADS)

Goldsworthy, M. J.

2012-10-01

One of the most useful tools for modelling rarefied hypersonic flows is the Direct Simulation Monte Carlo (DSMC) method. Simulator particle movement and collision calculations are combined with statistical procedures to model thermal non-equilibrium flow-fields described by the Boltzmann equation. The Macroscopic Chemistry Method for DSMC simulations was developed to simplify the inclusion of complex thermal non-equilibrium chemistry. The macroscopic approach uses statistical information which is calculated during the DSMC solution process in the modelling procedures. Here it is shown how inclusion of macroscopic information in models of chemical kinetics, electronic excitation, ionization, and radiation can enhance the capabilities of DSMC to model flow-fields where a range of physical processes occur. The approach is applied to the modelling of a 6.4 km/s nitrogen shock wave and results are compared with those from existing shock-tube experiments and continuum calculations. Reasonable agreement between the methods is obtained. The quality of the comparison is highly dependent on the set of vibrational relaxation and chemical kinetic parameters employed.

Random bursts determine dynamics of active filaments.

PubMed

Weber, Christoph A; Suzuki, Ryo; Schaller, Volker; Aranson, Igor S; Bausch, Andreas R; Frey, Erwin

2015-08-25

Constituents of living or synthetic active matter have access to a local energy supply that serves to keep the system out of thermal equilibrium. The statistical properties of such fluctuating active systems differ from those of their equilibrium counterparts. Using the actin filament gliding assay as a model, we studied how nonthermal distributions emerge in active matter. We found that the basic mechanism involves the interplay between local and random injection of energy, acting as an analog of a thermal heat bath, and nonequilibrium energy dissipation processes associated with sudden jump-like changes in the system's dynamic variables. We show here how such a mechanism leads to a nonthermal distribution of filament curvatures with a non-Gaussian shape. The experimental curvature statistics and filament relaxation dynamics are reproduced quantitatively by stochastic computer simulations and a simple kinetic model.

Random bursts determine dynamics of active filaments

PubMed Central

Weber, Christoph A.; Suzuki, Ryo; Schaller, Volker; Aranson, Igor S.; Bausch, Andreas R.; Frey, Erwin

2015-01-01

Constituents of living or synthetic active matter have access to a local energy supply that serves to keep the system out of thermal equilibrium. The statistical properties of such fluctuating active systems differ from those of their equilibrium counterparts. Using the actin filament gliding assay as a model, we studied how nonthermal distributions emerge in active matter. We found that the basic mechanism involves the interplay between local and random injection of energy, acting as an analog of a thermal heat bath, and nonequilibrium energy dissipation processes associated with sudden jump-like changes in the system’s dynamic variables. We show here how such a mechanism leads to a nonthermal distribution of filament curvatures with a non-Gaussian shape. The experimental curvature statistics and filament relaxation dynamics are reproduced quantitatively by stochastic computer simulations and a simple kinetic model. PMID:26261319

Data Needs and Modeling of the Upper Atmosphere

NASA Astrophysics Data System (ADS)

Brunger, M. J.; Campbell, L.

2007-04-01

We present results from our enhanced statistical equilibrium and time-step codes for atmospheric modeling. In particular we use these results to illustrate the role of electron-driven processes in atmospheric phenomena and the sensitivity of the model results to data inputs such as integral cross sections, dissociative recombination rates and chemical reaction rates.

Contributions of Uncertainty in Droplet Nucleation to the Indirect Effect in Global Models

NASA Astrophysics Data System (ADS)

Rothenberg, D. A.; Wang, C.; Avramov, A.

2016-12-01

Anthropogenic aerosol perturbations to clouds and climate (the indirect effect, or AIE) contribute significant uncertainty towards understanding contemporary climate change. Despite refinements over the past two decades, modern global aerosol-climate models widely disagree on the magnitude of AIE, and wholly disagree with satellite estimates. Part of the spread in estimates of AIE arises from a lack of constraints on what exactly comprised the pre-industrial atmospheric aerosol burden, but another component is attributable to inter-model differences in simulating the chain of aerosol-cloud-precipitation processes which ultimately produce the indirect effect. Thus, one way to help constrain AIE is to thoroughly investigate the differences in aerosol-cloud processes and interactions occurring in these models. We have configured one model, the CESM/MARC, with a suite of parameterizations affecting droplet activation. Each configuration produces similar climatologies with respect to precipitation and cloud macrophysics, but shows different sensitivies to aerosol perturbation - up to 1 W/m^2 differences in AIE. Regional differences in simulated aerosol-cloud interactions, especially in marine regions with little anthropogenic pollution, contribute to the spread in these AIE estimates. The baseline pre-industrial droplet number concentration in marine regions dominated by natural aerosol strongly predicts the magnitude of each model's AIE, suggesting that targeted observations of cloud microphysical properties across different cloud regimes and their sensitivity to aerosol influences could help provide firm constraints and targets for models. Additionally, we have performed supplemental fully-coupled (atmosphere/ocean) simulations with each model configuration, allowing the model to relax to equilibrium following a change in aerosol emissions. These simulations allow us to assess the slower-timescale responses to aerosol perturbations. The spread in fast model responses (which produce the noted changes in indirect effect or forcing) gives rise to large differences in the equilibrium climate state of each configuration. We show that these changes in equilibrium climate state have implications for AIE estimates from model configurations tuned to the present-day climate.

Statistical mechanics explanation for the structure of ocean eddies and currents

NASA Astrophysics Data System (ADS)

Venaille, A.; Bouchet, F.

2010-12-01

The equilibrium statistical mechanics of two dimensional and geostrophic flows predicts the outcome for the large scales of the flow, resulting from the turbulent mixing. This theory has been successfully applied to describe detailed properties of Jupiter's Great Red Spot. We discuss the range of applicability of this theory to ocean dynamics. It is able to reproduce mesoscale structures like ocean rings. It explains, from statistical mechanics, the westward drift of rings at the speed of non dispersive baroclinic waves, and the recently observed (Chelton and col.) slower northward drift of cyclonic eddies and southward drift of anticyclonic eddies. We also uncover relations between strong eastward mid-basin inertial jets, like the Kuroshio extension and the Gulf Stream, and statistical equilibria. We explain under which conditions such strong mid-basin jets can be understood as statistical equilibria. We claim that these results are complementary to the classical Sverdrup-Munk theory: they explain the inertial part basin dynamics, the jets structure and location, using very simple theoretical arguments. References: A. VENAILLE and F. BOUCHET, Ocean rings and jets as statistical equilibrium states, submitted to JPO F. BOUCHET and A. VENAILLE, Statistical mechanics of two-dimensional and geophysical flows, arxiv ...., submitted to Physics Reports P. BERLOFF, A. M. HOGG, W. DEWAR, The Turbulent Oscillator: A Mechanism of Low- Frequency Variability of the Wind-Driven Ocean Gyres, Journal of Physical Oceanography 37 (2007) 2363-+. D. B. CHELTON, M. G. SCHLAX, R. M. SAMELSON, R. A. de SZOEKE, Global observations of large oceanic eddies, Geo. Res. Lett.34 (2007) 15606-+ b) and c) are snapshots of streamfunction and potential vorticity (red: positive values; blue: negative values) in the upper layer of a three layer quasi-geostrophic model of a mid-latitude ocean basin (from Berloff and co.). a) Streamfunction predicted by statistical mechanics. Even in an out-equilibrium situation like this one, equilibrium statistical mechanics predicts remarkably the overall qualitative flow structure. Observation of westward drift of ocean eddies and of slower northward drift of cyclones and southward drift of anticyclones by Chelton and co. We explain these observations from statistical mechanics.

Statistical equilibrium in cometary C2. II - Swan/Phillips band ratios

NASA Technical Reports Server (NTRS)

Swamy, K. S. K.; Odell, C. R.

1979-01-01

Statistical equilibrium calculations have been made for both the triplet and ground state singlets for C2 in comets, using the exchange rate as a free parameter. The predictions of the results are consistent with optical observations and may be tested definitively by accurate observations of the Phillips and Swan band ratios. Comparison with the one reported observation indicates compatibility with a low exchange rate and resonance fluorescence statistical equilibrium.

Essays on variational approximation techniques for stochastic optimization problems

NASA Astrophysics Data System (ADS)

Deride Silva, Julio A.

This dissertation presents five essays on approximation and modeling techniques, based on variational analysis, applied to stochastic optimization problems. It is divided into two parts, where the first is devoted to equilibrium problems and maxinf optimization, and the second corresponds to two essays in statistics and uncertainty modeling. Stochastic optimization lies at the core of this research as we were interested in relevant equilibrium applications that contain an uncertain component, and the design of a solution strategy. In addition, every stochastic optimization problem relies heavily on the underlying probability distribution that models the uncertainty. We studied these distributions, in particular, their design process and theoretical properties such as their convergence. Finally, the last aspect of stochastic optimization that we covered is the scenario creation problem, in which we described a procedure based on a probabilistic model to create scenarios for the applied problem of power estimation of renewable energies. In the first part, Equilibrium problems and maxinf optimization, we considered three Walrasian equilibrium problems: from economics, we studied a stochastic general equilibrium problem in a pure exchange economy, described in Chapter 3, and a stochastic general equilibrium with financial contracts, in Chapter 4; finally from engineering, we studied an infrastructure planning problem in Chapter 5. We stated these problems as belonging to the maxinf optimization class and, in each instance, we provided an approximation scheme based on the notion of lopsided convergence and non-concave duality. This strategy is the foundation of the augmented Walrasian algorithm, whose convergence is guaranteed by lopsided convergence, that was implemented computationally, obtaining numerical results for relevant examples. The second part, Essays about statistics and uncertainty modeling, contains two essays covering a convergence problem for a sequence of estimators, and a problem for creating probabilistic scenarios on renewable energies estimation. In Chapter 7 we re-visited one of the "folk theorems" in statistics, where a family of Bayes estimators under 0-1 loss functions is claimed to converge to the maximum a posteriori estimator. This assertion is studied under the scope of the hypo-convergence theory, and the density functions are included in the class of upper semicontinuous functions. We conclude this chapter with an example in which the convergence does not hold true, and we provided sufficient conditions that guarantee convergence. The last chapter, Chapter 8, addresses the important topic of creating probabilistic scenarios for solar power generation. Scenarios are a fundamental input for the stochastic optimization problem of energy dispatch, especially when incorporating renewables. We proposed a model designed to capture the constraints induced by physical characteristics of the variables based on the application of an epi-spline density estimation along with a copula estimation, in order to account for partial correlations between variables.

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

PubMed

English, Niall J; Clarke, Elaine T

2013-09-07

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

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.

Analyzing the Statistical Reasoning Levels of Pre-Service Elementary School Teachers in the Context of a Model Eliciting Activity

ERIC Educational Resources Information Center

Alkas Ulusoy, Cigdem; Kayhan Altay, Mesture

2017-01-01

The purpose of this study is to analyze the statistical reasoning levels of preservice elementary school teachers. With this purpose, pre-service teachers consisting of 29 groups worked on a model eliciting activity (MEA) in scope of an elective course they were taking. At the end of the class, they were asked to present their solutions while…

A Nonequilibrium Finite-Rate Carbon Ablation Model for Radiating Earth Re-entry Flows

DTIC Science & Technology

2015-09-17

model was a short half-cylinder made of isomolded graphite and was tested in 8.6 km/ s Earth entry ow. The model surface was heated within a temperature...capsule [98, 49, 112]. For the Star- dust return capsule that had an Earth entry velocity of 12 km/ s , equilibrium surface recession was over predicted...was tested at 8.6 km/ s Earth entry ow monitored by ultraviolet (UV) spec- trometry. The experiments pre-heated the model to high temperatures to

Inferring the parameters of a Markov process from snapshots of the steady state

NASA Astrophysics Data System (ADS)

Dettmer, Simon L.; Berg, Johannes

2018-02-01

We seek to infer the parameters of an ergodic Markov process from samples taken independently from the steady state. Our focus is on non-equilibrium processes, where the steady state is not described by the Boltzmann measure, but is generally unknown and hard to compute, which prevents the application of established equilibrium inference methods. We propose a quantity we call propagator likelihood, which takes on the role of the likelihood in equilibrium processes. This propagator likelihood is based on fictitious transitions between those configurations of the system which occur in the samples. The propagator likelihood can be derived by minimising the relative entropy between the empirical distribution and a distribution generated by propagating the empirical distribution forward in time. Maximising the propagator likelihood leads to an efficient reconstruction of the parameters of the underlying model in different systems, both with discrete configurations and with continuous configurations. We apply the method to non-equilibrium models from statistical physics and theoretical biology, including the asymmetric simple exclusion process (ASEP), the kinetic Ising model, and replicator dynamics.

Stochastic cycle selection in active flow networks

NASA Astrophysics Data System (ADS)

Woodhouse, Francis; Forrow, Aden; Fawcett, Joanna; Dunkel, Jorn

2016-11-01

Active biological flow networks pervade nature and span a wide range of scales, from arterial blood vessels and bronchial mucus transport in humans to bacterial flow through porous media or plasmodial shuttle streaming in slime molds. Despite their ubiquity, little is known about the self-organization principles that govern flow statistics in such non-equilibrium networks. By connecting concepts from lattice field theory, graph theory and transition rate theory, we show how topology controls dynamics in a generic model for actively driven flow on a network. Through theoretical and numerical analysis we identify symmetry-based rules to classify and predict the selection statistics of complex flow cycles from the network topology. Our conceptual framework is applicable to a broad class of biological and non-biological far-from-equilibrium networks, including actively controlled information flows, and establishes a new correspondence between active flow networks and generalized ice-type models.

Nonequilibrium quantum field dynamics from the two-particle-irreducible effective action

NASA Astrophysics Data System (ADS)

Laurie, Nathan S.

The two-particle-irreducible effective action offers a powerful approach to the study of quantum field dynamics far from equilibrium. Recent and upcoming heavy ion collision experiments motivate the study of such nonequilibrium dynamics in an expanding space-time background. For the O(N) model I derive exact, causal evolution equations for the statistical and spectral functions in a longitudinally expanding system. It is followed by an investigation into how the expansion affects the prospect of the system reaching equilibrium. Results are obtained in 1+1 dimensions at next-to- leading order in loop- and 1/N-expansions of the 2PI effective action. I focus on the evolution of the statistical function from highly nonequilibrium initial conditions, presenting a detailed analysis of early, intermediate and late-time dynamics. It is found that dynamics at very early times is attracted by a nonthermal fixed point of the mean field equations, after which interactions attempt to drive the system to equilibrium. The competition between the interactions and the expansion is eventually won by the expansion, with so-called freeze-out emerging naturally in this description. In order to investigate the convergence of the 2PI-1/N expansion in the 0(N) model, I compare results obtained numerically in 1+1 dimensions at leading, next- to-leading and next-to-next-to-leading order in 1/N. Convergence with increasing N, and also with decreasing coupling are discussed. A comparison is also made in the classical statistical field theory limit, where exact numerical results are available. I focus on early-time dynamics and quasi-particle properties far from equilibrium and observe rapid effective convergence already for moderate values of 1/N or the coupling strength.

"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.

Molecular Population Genetics of Sex Determination Genes: The Transformer Gene of Drosophila Melanogaster

PubMed Central

Walthour, C. S.; Schaeffer, S. W.

1994-01-01

The transformer locus (tra) produces an RNA processing protein that alternatively splices the doublesex pre-mRNA in the sex determination hierarchy of Drosophila melanogaster. Comparisons of the tra coding region among Drosophila species have revealed an unusually high degree of divergence in synonymous and nonsynonymous sites. In this study, we tested the hypothesis that the tra gene will be polymorphic in synonymous and nonsynonymous sites within species by investigating nucleotide sequence variation in eleven tra alleles within D. melanogaster. Of the 1063 nucleotides examined, two synonymous sites were polymorphic and no amino acid variation was detected. Three statistical tests were used to detect departures from an equilibrium neutral model. Two tests failed to reject a neutral model of molecular evolution because of low statisitical power associated with low levels of genetic variation (Tajima/Fu and Li). The Hudson, Kreitman, and Aguade test rejected a neutral model when the tra region was compared to the 5'-flanking region of alcohol dehydrogenase (Adh). The lack of variability in the tra gene is consistent with a recent selective sweep of a beneficial allele in or near the tra locus. PMID:8013913

Exploring the Impact of Argumentation on Pre-Service Science Teachers' Conceptual Understanding of Chemical Equilibrium

ERIC Educational Resources Information Center

Aydeniz, Mehmet; Dogan, Alev

2016-01-01

This study examines the impact of argumentation on pre-service science teachers' (PST) conceptual understanding of chemical equilibrium. The sample consisted of 57 first-year PSTs enrolled in a teacher education program in Turkey. Thirty two of the 57 PSTs who participated in this study were in the experimental group and 25 in the control group.…

EMPIRE: Nuclear Reaction Model Code System for Data Evaluation

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

Herman, M.; Capote, R.; Carlson, B.V.

EMPIRE is a modular system of nuclear reaction codes, comprising various nuclear models, and designed for calculations over a broad range of energies and incident particles. A projectile can be a neutron, proton, any ion (including heavy-ions) or a photon. The energy range extends from the beginning of the unresolved resonance region for neutron-induced reactions ({approx} keV) and goes up to several hundred MeV for heavy-ion induced reactions. The code accounts for the major nuclear reaction mechanisms, including direct, pre-equilibrium and compound nucleus ones. Direct reactions are described by a generalized optical model (ECIS03) or by the simplified coupled-channels approachmore » (CCFUS). The pre-equilibrium mechanism can be treated by a deformation dependent multi-step direct (ORION + TRISTAN) model, by a NVWY multi-step compound one or by either a pre-equilibrium exciton model with cluster emission (PCROSS) or by another with full angular momentum coupling (DEGAS). Finally, the compound nucleus decay is described by the full featured Hauser-Feshbach model with {gamma}-cascade and width-fluctuations. Advanced treatment of the fission channel takes into account transmission through a multiple-humped fission barrier with absorption in the wells. The fission probability is derived in the WKB approximation within the optical model of fission. Several options for nuclear level densities include the EMPIRE-specific approach, which accounts for the effects of the dynamic deformation of a fast rotating nucleus, the classical Gilbert-Cameron approach and pre-calculated tables obtained with a microscopic model based on HFB single-particle level schemes with collective enhancement. A comprehensive library of input parameters covers nuclear masses, optical model parameters, ground state deformations, discrete levels and decay schemes, level densities, fission barriers, moments of inertia and {gamma}-ray strength functions. The results can be converted into ENDF-6 formatted files using the accompanying code EMPEND and completed with neutron resonances extracted from the existing evaluations. The package contains the full EXFOR (CSISRS) library of experimental reaction data that are automatically retrieved during the calculations. Publication quality graphs can be obtained using the powerful and flexible plotting package ZVView. The graphic user interface, written in Tcl/Tk, provides for easy operation of the system. This paper describes the capabilities of the code, outlines physical models and indicates parameter libraries used by EMPIRE to predict reaction cross sections and spectra, mainly for nucleon-induced reactions. Selected applications of EMPIRE are discussed, the most important being an extensive use of the code in evaluations of neutron reactions for the new US library ENDF/B-VII.0. Future extensions of the system are outlined, including neutron resonance module as well as capabilities of generating covariances, using both KALMAN and Monte-Carlo methods, that are still being advanced and refined.« less

The influence of processor focus on speckle correlation statistics for a Shuttle imaging radar scene of Hurricane Josephine

NASA Technical Reports Server (NTRS)

Tilley, David G.

1988-01-01

The surface wave field produced by Hurricane Josephine was imaged by the L-band SAR aboard the Challenger on October 12, 1984. Exponential trends found in the two-dimensional autocorrelations of speckled image data support an equilibrium theory model of sea surface hydrodynamics. The notions of correlated specular reflection, surface coherence, optimal Doppler parameterization and spatial resolution are discussed within the context of a Poisson-Rayleigh statistical model of the SAR imaging process.

Does the centre of mass remain stable during complex human postural equilibrium tasks in weightlessness?

NASA Astrophysics Data System (ADS)

Stapley, Paul; Pozzo, Thierry

In normal gravity conditions the execution of voluntary movement involves the displacement of body segments as well as the maintenance of a stable reference value for equilibrium control. It has been suggested that centre of mass (CM) projection within the supporting base (BS) is the stabilised reference for voluntary action, and is conserved in weightlessness. The purpose of this study was to determine if the CM is stabilised during whole body reaching movements executed in weightlessness. The reaching task was conducted by two cosmonauts aboard the Russian orbital station MIR, during the Franco-Russian mission ALTAIR, 1993. Movements of reflective markers were recorded using a videocamera, successive images being reconstructed by computer every 40ms. The position of the CM, ankle joint torques and shank and thigh angles were computed for each subject pre- in- and post-flight using a 7-link mathematical model. Results showed that both cosmonauts adopted a backward leaning posture prior to reaching movements. Inflight, the CM was displaced throughout values in the horizontal axis three times those of pre-flight measures. In addition, ankle dorsi flexor torques inflight increased to values double those of pre- and post-flight tests. This study concluded that CM displacements do not remain stable during complex postural equilibrium tasks executed in weightlessness. Furthermore, in the absence of gravity, subjects changed their strategy for producing ankle torque during spaceflight from a forward to a backward leaning posture.

Statistical prescission point model of fission fragment angular distributions

NASA Astrophysics Data System (ADS)

John, Bency; Kataria, S. K.

1998-03-01

In light of recent developments in fission studies such as slow saddle to scission motion and spin equilibration near the scission point, the theory of fission fragment angular distribution is examined and a new statistical prescission point model is developed. The conditional equilibrium of the collective angular bearing modes at the prescission point, which is guided mainly by their relaxation times and population probabilities, is taken into account in the present model. The present model gives a consistent description of the fragment angular and spin distributions for a wide variety of heavy and light ion induced fission reactions.

Numerical Assessment of Rockbursting.

DTIC Science & Technology

1987-05-27

static equilibrium, nonlinear elasticity, strain-softening • material , unstable propagation of pre-existing cracks , and finally - surface...structure of LINOS, which is common to most of the large finite element codes, the library of element and material subroutines can be easily expanded... material model subroutines , are tested by comparing finite element results with analytical or numerical results derived for hypo-elastic and

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

PubMed

Ghaani, Mohammad Reza; English, Niall J

2018-03-21

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

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

NASA Astrophysics Data System (ADS)

Ghaani, Mohammad Reza; English, Niall J.

2018-03-01

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

Argumentation Practices in Classroom: Pre-service teachers' conceptual understanding of chemical equilibrium

NASA Astrophysics Data System (ADS)

Kaya, Ebru

2013-05-01

This study examines the impact of argumentation practices on pre-service teachers' understanding of chemical equilibrium. The sample consisted of 100 pre-service teachers in two classes of a public university. One of these classes was assigned as experimental and the other as control group, randomly. In the experimental group, the subject of chemical equilibrium was taught by using argumentative practices and the participants were encouraged to participate in the lessons actively. However, the instructor taught the same subject by using the lecturing method without engaging argumentative activities in the control group. The Chemical Equilibrium Concept Test and Written Argumentation Survey were administered to all participants to assess their conceptual understanding and the quality of their arguments, respectively. The analysis of covariance results indicate that argumentation practices significantly improved conceptual understanding of the experimental group when compared to the control group. Furthermore, the results show that the pre-service teachers exposed to argumentative practices constructed more quality arguments than those in the control group after the instruction. Based on these results, it can be concluded that the instruction based on argumentative practices is effective in concept teaching in science education. Therefore, argumentation should be explicitly taught in teacher education besides elementary and secondary education.

Humidity-dependent wound sealing in succulent leaves of Delosperma cooperi - An adaptation to seasonal drought stress.

PubMed

Speck, Olga; Schlechtendahl, Mark; Borm, Florian; Kampowski, Tim; Speck, Thomas

2018-01-01

During evolution, plants evolved various reactions to wounding. Fast wound sealing and subsequent healing represent a selective advantage of particular importance for plants growing in arid habitats. An effective self-sealing function by internal deformation has been found in the succulent leaves of Delosperma cooperi. After a transversal incision, the entire leaf bends until the wound is closed. Our results indicate that the underlying sealing principle is a combination of hydraulic shrinking and swelling as the main driving forces and growth-induced mechanical pre-stresses in the tissues. Hydraulic effects were measured in terms of the relative bending angle over 55 minutes under various humidity conditions. The higher the relative air humidity, the lower the bending angle. Negative bending angles were found when a droplet of liquid water was applied to the wound. The statistical analysis revealed highly significant differences of the single main effects such as "humidity conditions in the wound region" and "time after wounding" and their interaction effect. The centripetal arrangement of five tissue layers with various thicknesses and significantly different mechanical properties might play an additional role with regard to mechanically driven effects. Injury disturbs the mechanical equilibrium, with pre-stresses leading to internal deformation until a new equilibrium is reached. In the context of self-sealing by internal deformation, the highly flexible wide-band tracheids, which form a net of vascular bundles, are regarded as paedomorphic tracheids, which are specialised to prevent cell collapse under drought stress and allow for building growth-induced mechanical pre-stresses.

Combustion Technology for Incinerating Wastes from Air Force Industrial Processes.

DTIC Science & Technology

1984-02-01

The assumption of equilibrium between environmental compartments. * The statistical extrapolations yielding "safe" doses of various constituents...would be contacted to identify the assumptions and data requirements needed to design, construct and implement the model. The model’s primary objective...Recovery Planning Model (RRPLAN) is described. This section of the paper summarizes the model’s assumptions , major components and modes of operation

Influence of the nuclear level density on the odd-even staggering in 56Fe+p spallation at energies from 300 to 1500 MeV/nucleon

NASA Astrophysics Data System (ADS)

Su, Jun; Zhu, Long; Guo, Chenchen

2018-05-01

Background: Special attention has been paid to study the shell effect and odd-even staggering (OES) in the nuclear spallation. Purpose: In this paper, we investigate the influence of the nuclear level density on the OES in the 56Fe+p spallations at energies from 300 to 1500 MeV/nucleon. Method: The isospin-dependent quantum molecular dynamics (IQMD) model is applied to produce the highly excited and equilibrium remnants, which is then de-excited using the statistical model gemini. The excitation energy of the heaviest hot fragments is applied to match the IQMD model with the gemini model. In the gemini model, the statistical description of the evaporation are based on the Hauser-Feshbach formalism, in which level density prescriptions are applied. Results: By investigating the OES of the excited pre-fragments, it is found that the OES originates at the end of the decay process when the excitation energy is close to the nucleon-emission threshold energy, i.e., the smaller value of the neutron separation energy and proton separation energy. The strong influence of level density on the OES is noticed. Two types of the nuclear level densities, the discrepancy of which is only about 7% near the nucleon emission threshold energy, are used in the model. However, the calculated values of the OES differ by the factor of 3 for the relevant nuclei. Conclusions: It is suggested that, although the particle-separation energies play a key role in determining the OES, the level density at excitation energy lower than the particle-separation energies should be taken into consideration

Is “morphodynamic equilibrium” an oxymoron?

USGS Publications Warehouse

Zhou, Zeng; Coco, Giovanni; Townend, Ian; Olabarrieta, Maitane; van der Wegen, Mick; Gong, Zheng; D'Alpaos, Andrea; Gao, Shu; Jaffe, Bruce E.; Gelfenbaum, Guy R.; He, Qing; Wang, Yaping; Lanzoni, Stefano; Wang, Zhengbing; Winterwerp, Han; Zhang, Changkuan

2017-01-01

Morphodynamic equilibrium is a widely adopted yet elusive concept in the field of geomorphology of coasts, rivers and estuaries. Based on the Exner equation, an expression of mass conservation of sediment, we distinguish three types of equilibrium defined as static and dynamic, of which two different types exist. Other expressions such as statistical and quasi-equilibrium which do not strictly satisfy the Exner conditions are also acknowledged for their practical use. The choice of a temporal scale is imperative to analyse the type of equilibrium. We discuss the difference between morphodynamic equilibrium in the “real world” (nature) and the “virtual world” (model). Modelling studies rely on simplifications of the real world and lead to understanding of process interactions. A variety of factors affect the use of virtual-world predictions in the real world (e.g., variability in environmental drivers and variability in the setting) so that the concept of morphodynamic equilibrium should be mathematically unequivocal in the virtual world and interpreted over the appropriate spatial and temporal scale in the real world. We draw examples from estuarine settings which are subject to various governing factors which broadly include hydrodynamics, sedimentology and landscape setting. Following the traditional “tide-wave-river” ternary diagram, we summarize studies to date that explore the “virtual world”, discuss the type of equilibrium reached and how it relates to the real world.

Evaluation of magnetic- and carbon-based nano-adsorbents application in pre-purification of paclitaxel from needles of Taxus baccata

NASA Astrophysics Data System (ADS)

Naghavi, M. R.; Motamedi, E.; Nasiri, J.; Alizadeh, H.; Fattahi Moghadam, M. R.; Mashouf, A.

2015-01-01

In this investigation, the proficiency of a number of magnetic carbon-based nano-adsorbents is evaluated in pre-purification process of the crude paclitaxel extract obtained from fresh needles of yew tree ( Taxus baccata L.). The effectiveness and removal ability of color and impurities from crude extracts, for three novel candidate nano-adsorbents (i.e., Fe3O4 nanoparticles (Fe3O4Nps), graphite oxide (GO), and their hybrids Fe3O4Nps/GO) are compared with commercial graphite in three different solvents. In general, both HPLC and UV-Vis spectroscopy results demonstrate that in less polar solvent (i.e., dichloromethane), the adsorption is greatly affected by the electrostatic attractions, while in more polar solvents (i.e., acetone and ethanol) π-π electron interactions taking place between adsorbent and adsorbate are the most dominant factors in sorption. Considering decolorization efficiency, purity of taxol, recovery and reusability of adsorbents, Fe3O4Nps/GO (50 g/L) in dichloromethane is selected as the best medium for pre-purification of paclitaxel. Additionally, in kinetic studies the sorption equilibrium can be reached within 120 min, and the experimental data are well fitted by the pseudo-second-order model. The Langmuir sorption isotherm model correlates well with the sorption equilibrium data for the crude extract concentration (500-2,000 mg/L). Our findings display promising applications of Fe3O4Nps/GO, as a cost-effective nano-adsorbent, to provide a suitable vehicle toward improvement of paclitaxel pre-purification.

Energy flow in non-equilibrium conformal field theory

NASA Astrophysics Data System (ADS)

Bernard, Denis; Doyon, Benjamin

2012-09-01

We study the energy current and its fluctuations in quantum gapless 1d systems far from equilibrium modeled by conformal field theory, where two separated halves are prepared at distinct temperatures and glued together at a point contact. We prove that these systems converge towards steady states, and give a general description of such non-equilibrium steady states in terms of quantum field theory data. We compute the large deviation function, also called the full counting statistics, of energy transfer through the contact. These are universal and satisfy fluctuation relations. We provide a simple representation of these quantum fluctuations in terms of classical Poisson processes whose intensities are proportional to Boltzmann weights.

On the Emergent Constraints of Climate Sensitivity [On proposed emergent constraints of climate sensitivity

DOE PAGES

Qu, Xin; Hall, Alex; DeAngelis, Anthony M.; ...

2018-01-11

Differences among climate models in equilibrium climate sensitivity (ECS; the equilibrium surface temperature response to a doubling of atmospheric CO2) remain a significant barrier to the accurate assessment of societally important impacts of climate change. Relationships between ECS and observable metrics of the current climate in model ensembles, so-called emergent constraints, have been used to constrain ECS. Here a statistical method (including a backward selection process) is employed to achieve a better statistical understanding of the connections between four recently proposed emergent constraint metrics and individual feedbacks influencing ECS. The relationship between each metric and ECS is largely attributable tomore » a statistical connection with shortwave low cloud feedback, the leading cause of intermodel ECS spread. This result bolsters confidence in some of the metrics, which had assumed such a connection in the first place. Additional analysis is conducted with a few thousand artificial metrics that are randomly generated but are well correlated with ECS. The relationships between the contrived metrics and ECS can also be linked statistically to shortwave cloud feedback. Thus, any proposed or forthcoming ECS constraint based on the current generation of climate models should be viewed as a potential constraint on shortwave cloud feedback, and physical links with that feedback should be investigated to verify that the constraint is real. Additionally, any proposed ECS constraint should not be taken at face value since other factors influencing ECS besides shortwave cloud feedback could be systematically biased in the models.« less

On the Emergent Constraints of Climate Sensitivity [On proposed emergent constraints of climate sensitivity

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

Qu, Xin; Hall, Alex; DeAngelis, Anthony M.

Differences among climate models in equilibrium climate sensitivity (ECS; the equilibrium surface temperature response to a doubling of atmospheric CO2) remain a significant barrier to the accurate assessment of societally important impacts of climate change. Relationships between ECS and observable metrics of the current climate in model ensembles, so-called emergent constraints, have been used to constrain ECS. Here a statistical method (including a backward selection process) is employed to achieve a better statistical understanding of the connections between four recently proposed emergent constraint metrics and individual feedbacks influencing ECS. The relationship between each metric and ECS is largely attributable tomore » a statistical connection with shortwave low cloud feedback, the leading cause of intermodel ECS spread. This result bolsters confidence in some of the metrics, which had assumed such a connection in the first place. Additional analysis is conducted with a few thousand artificial metrics that are randomly generated but are well correlated with ECS. The relationships between the contrived metrics and ECS can also be linked statistically to shortwave cloud feedback. Thus, any proposed or forthcoming ECS constraint based on the current generation of climate models should be viewed as a potential constraint on shortwave cloud feedback, and physical links with that feedback should be investigated to verify that the constraint is real. Additionally, any proposed ECS constraint should not be taken at face value since other factors influencing ECS besides shortwave cloud feedback could be systematically biased in the models.« less

Plasma Equilibrium in a Magnetic Field with Stochastic Regions

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

J.A. Krommes and Allan H. Reiman

The nature of plasma equilibrium in a magnetic field with stochastic regions is examined. It is shown that the magnetic differential equation that determines the equilibrium Pfirsch-Schluter currents can be cast in a form similar to various nonlinear equations for a turbulent plasma, allowing application of the mathematical methods of statistical turbulence theory. An analytically tractable model, previously studied in the context of resonance-broadening theory, is applied with particular attention paid to the periodicity constraints required in toroidal configurations. It is shown that even a very weak radial diffusion of the magnetic field lines can have a significant effect onmore » the equilibrium in the neighborhood of the rational surfaces, strongly modifying the near-resonant Pfirsch-Schluter currents. Implications for the numerical calculation of 3D equilibria are discussed« less

Solid/liquid extraction equilibria of phenolic compounds with trioctylphosphine oxide impregnated in polymeric membranes.

PubMed

Praveen, Prashant; Loh, Kai-Chee

2016-06-01

Trioctylphosphine oxide based extractant impregnated membranes (EIM) were used for extraction of phenol and its methyl, hydroxyl and chloride substituted derivatives. The distribution coefficients of the phenols varied from 2 to 234, in the order of 1-napthol > p-chlorophenol > m-cresol > p-cresol > o-cresol > phenol > catechol > pyrogallol > hydroquinone, when initial phenols loadings was varied in 100-2000 mg/L. An extraction model, based on the law of mass action, was formulated to predict the equilibrium distribution of the phenols. The model was in excellent agreement (R(2) > 0.97) with the experimental results at low phenols concentrations (<800 mg/L). At higher phenols loadings though, Langmuir isotherm was better suited for equilibrium prediction (R(2) > 0.95), which signified high mass transfer resistance in the EIMs. Examination of the effects of ring substitution on equilibrium, and bivariate statistical analysis between the amounts of phenols extracted into the EIMs and factors affecting phenols interaction with TOPO, indicated the dominant role of hydrophobicity in equilibrium determination. These results improve understanding of the solid/liquid equilibrium process between phenols and the EIMs, and these will be useful in designing phenol recovery process from wastewater. Copyright © 2016 Elsevier Ltd. All rights reserved.

Statistical equilibrium calculations for silicon in early-type model stellar atmospheres

NASA Technical Reports Server (NTRS)

Kamp, L. W.

1976-01-01

Line profiles of 36 multiplets of silicon (Si) II, III, and IV were computed for a grid of model atmospheres covering the range from 15,000 to 35,000 K in effective temperature and 2.5 to 4.5 in log (gravity). The computations involved simultaneous solution of the steady-state statistical equilibrium equations for the populations and of the equation of radiative transfer in the lines. The variables were linearized, and successive corrections were computed until a minimal accuracy of 1/1000 in the line intensities was reached. The common assumption of local thermodynamic equilibrium (LTE) was dropped. The model atmospheres used also were computed by non-LTE methods. Some effects that were incorporated into the calculations were the depression of the continuum by free electrons, hydrogen and ionized helium line blocking, and auto-ionization and dielectronic recombination, which later were found to be insignificant. Use of radiation damping and detailed electron (quadratic Stark) damping constants had small but significant effects on the strong resonance lines of Si III and IV. For weak and intermediate-strength lines, large differences with respect to LTE computations, the results of which are also presented, were found in line shapes and strengths. For the strong lines the differences are generally small, except for the models at the hot, low-gravity extreme of our range. These computations should be useful in the interpretation of the spectra of stars in the spectral range B0-B5, luminosity classes III, IV, and V.

Using a chemical equilibrium model to predict amendments required to precipitate phosphorus as struvite in liquid swine manure.

PubMed

Celen, Ipek; Buchanan, John R; Burns, Robert T; Robinson, R Bruce; Raman, D Raj

2007-04-01

Precipitation of phosphate minerals from liquid swine manure is an established means of reducing the orthophosphate (OP) concentration. This project investigated the usefulness of a chemical equilibrium model, Visual Minteq, for prescribing the amendments needed to maximize struvite precipitation from liquid swine manure and thus reduce the OP phosphorus concentration. The actual concentrations of Mg(2+), Ca(2+), K(+), OP, NH(4)(+), alkalinity and pH from a liquid swine manure system were used as inputs to the model. The model was modified to remove species with extremely low formation rates, because they would not significantly precipitate in the reaction occurring in a short retention-time process such as those envisioned for swine manure struvite-formation reactors. Using the model's output, a series of 19-L reactors were used to verify the results. Verification results demonstrated that Visual Minteq can be used to pre-determine the concentration of amendments required to maximize struvite recovery.

Maximum entropy production principle for geostrophic turbulence

NASA Astrophysics Data System (ADS)

Sommeria, J.; Bouchet, F.; Chavanis, P. H.

2003-04-01

In 2D turbulence, complex stirring leads to the formation of steady organized states, once fine scale fluctuations have been filtered out. This self-organization can be explained in terms of statistical equilibrium for vorticity, as the most likely outcome of vorticity parcel rearrangements with the constraints of the conservation laws. A mixing entropy describing the vorticity rearrangements is introduced. Extension to the shallow water system has been proposed by Chavanis P.H. and Sommeria J. (2002), Phys. Rev. E. Generalization to multi-layer geostrophic flows is formally straightforward. Outside equilibrium, eddy fluxes should drive the system toward equilibrium, in the spirit of non equilibrium linear thermodynamics. This can been formalized in terms of a principle of maximum entropy production (MEP), as shown by Robert and Sommeria (1991), Phys. Rev. Lett. 69. Then a parameterization of eddy fluxes is obtained, involving an eddy diffusivity plus a drift term acting at larger scale. These two terms balance each other at equilibrium, resulting in a non trivial steady flow, which is the mean state of the statistical equilibrium. Applications of this eddy parametrization will be presented, in the context of oceanic circulation and Jupiter's Great Red Spot. Quantitative tests will be discussed, obtained by comparisons with direct numerical simulations. Kinetic models, inspired from plasma physics, provide a more precise description of the relaxation toward equilibrium, as shown by Chavanis P.H. 2000 ``Quasilinear theory of the 2D Euler equation'', Phys. Rev. Lett. 84. This approach provides relaxation equations with a form similar to the MEP, but not identical. In conclusion, the MEP provides the right trends of the system but its precise justification remains elusive.

Photocatalytic TMO-NMs adsorbent: Temperature-Time dependent Safranine degradation, sorption study validated under optimized effective equilibrium models parameter with standardized statistical analysis

PubMed Central

Wahab, Rizwan; Khan, Farheen; Kaushik, Nagendra Kumar; Musarrat, Javed; Al-Khedhairy, Abdulaziz A.

2017-01-01

In this paper, chemically synthesized copper oxide nanoparticles (CuO-NPs), were employed for two processes: one is photocatalytic degradation and second one adsorption for the sorption of safranine (SA) dye in an aqueous medium at pH = 12.01. The optimized analytes amount (nano-adsorbent = 0.10 g, conc. range of SA dye 56.13 ppm to 154.37 ppm, pH = 12.01, temperature 303 K) reached to equilibrium point in 80 min, which acquired for chemical adsorption-degradation reactions. The degredated SA dye data’s recorded by UV-visible spectroscopy for the occurrence of TMO-NMs of CuO-NPs at anticipated period of interval. The feasible performance of CuO-NPs was admirable, shows good adsorption capacity qm = 53.676 mg g−1 and most convenient to best fitted results establish by linear regression equation, corresponded for selected kinetic model (pseudo second order (R2 = 0.9981), equilibrium isotherm models (Freundlich, Langmuir, Dubnin-Radushkevich (D-R), Temkin, H-J and Halsey), and thermodynamic parameters (∆H° = 75461.909 J mol−1, ∆S° = 253.761 J mol−1, ∆G° = −1427.93 J mol−1, Ea = 185.142 J mol−1) with error analysis. The statistical study revealed that CuO-NPs was an effective adsorbent certified photocatalytic efficiency (η = 84.88%) for degradation of SA dye, exhibited more feasibility and good affinity toward adsorbate, the sorption capacity increases with increased temperature at equilibrium point. PMID:28195174

Effects of sample size, number of markers, and allelic richness on the detection of spatial genetic pattern

USGS Publications Warehouse

Landguth, Erin L.; Gedy, Bradley C.; Oyler-McCance, Sara J.; Garey, Andrew L.; Emel, Sarah L.; Mumma, Matthew; Wagner, Helene H.; Fortin, Marie-Josée; Cushman, Samuel A.

2012-01-01

The influence of study design on the ability to detect the effects of landscape pattern on gene flow is one of the most pressing methodological gaps in landscape genetic research. To investigate the effect of study design on landscape genetics inference, we used a spatially-explicit, individual-based program to simulate gene flow in a spatially continuous population inhabiting a landscape with gradual spatial changes in resistance to movement. We simulated a wide range of combinations of number of loci, number of alleles per locus and number of individuals sampled from the population. We assessed how these three aspects of study design influenced the statistical power to successfully identify the generating process among competing hypotheses of isolation-by-distance, isolation-by-barrier, and isolation-by-landscape resistance using a causal modelling approach with partial Mantel tests. We modelled the statistical power to identify the generating process as a response surface for equilibrium and non-equilibrium conditions after introduction of isolation-by-landscape resistance. All three variables (loci, alleles and sampled individuals) affect the power of causal modelling, but to different degrees. Stronger partial Mantel r correlations between landscape distances and genetic distances were found when more loci were used and when loci were more variable, which makes comparisons of effect size between studies difficult. Number of individuals did not affect the accuracy through mean equilibrium partial Mantel r, but larger samples decreased the uncertainty (increasing the precision) of equilibrium partial Mantel r estimates. We conclude that amplifying more (and more variable) loci is likely to increase the power of landscape genetic inferences more than increasing number of individuals.

Effects of sample size, number of markers, and allelic richness on the detection of spatial genetic pattern

USGS Publications Warehouse

Landguth, E.L.; Fedy, B.C.; Oyler-McCance, S.J.; Garey, A.L.; Emel, S.L.; Mumma, M.; Wagner, H.H.; Fortin, M.-J.; Cushman, S.A.

2012-01-01

The influence of study design on the ability to detect the effects of landscape pattern on gene flow is one of the most pressing methodological gaps in landscape genetic research. To investigate the effect of study design on landscape genetics inference, we used a spatially-explicit, individual-based program to simulate gene flow in a spatially continuous population inhabiting a landscape with gradual spatial changes in resistance to movement. We simulated a wide range of combinations of number of loci, number of alleles per locus and number of individuals sampled from the population. We assessed how these three aspects of study design influenced the statistical power to successfully identify the generating process among competing hypotheses of isolation-by-distance, isolation-by-barrier, and isolation-by-landscape resistance using a causal modelling approach with partial Mantel tests. We modelled the statistical power to identify the generating process as a response surface for equilibrium and non-equilibrium conditions after introduction of isolation-by-landscape resistance. All three variables (loci, alleles and sampled individuals) affect the power of causal modelling, but to different degrees. Stronger partial Mantel r correlations between landscape distances and genetic distances were found when more loci were used and when loci were more variable, which makes comparisons of effect size between studies difficult. Number of individuals did not affect the accuracy through mean equilibrium partial Mantel r, but larger samples decreased the uncertainty (increasing the precision) of equilibrium partial Mantel r estimates. We conclude that amplifying more (and more variable) loci is likely to increase the power of landscape genetic inferences more than increasing number of individuals. ?? 2011 Blackwell Publishing Ltd.

Extracting Aggregation Free Energies of Mixed Clusters from Simulations of Small Systems: Application to Ionic Surfactant Micelles.

PubMed

Zhang, X; Patel, L A; Beckwith, O; Schneider, R; Weeden, C J; Kindt, J T

2017-11-14

Micelle cluster distributions from molecular dynamics simulations of a solvent-free coarse-grained model of sodium octyl sulfate (SOS) were analyzed using an improved method to extract equilibrium association constants from small-system simulations containing one or two micelle clusters at equilibrium with free surfactants and counterions. The statistical-thermodynamic and mathematical foundations of this partition-enabled analysis of cluster histograms (PEACH) approach are presented. A dramatic reduction in computational time for analysis was achieved through a strategy similar to the selector variable method to circumvent the need for exhaustive enumeration of the possible partitions of surfactants and counterions into clusters. Using statistics from a set of small-system (up to 60 SOS molecules) simulations as input, equilibrium association constants for micelle clusters were obtained as a function of both number of surfactants and number of associated counterions through a global fitting procedure. The resulting free energies were able to accurately predict micelle size and charge distributions in a large (560 molecule) system. The evolution of micelle size and charge with SOS concentration as predicted by the PEACH-derived free energies and by a phenomenological four-parameter model fit, along with the sensitivity of these predictions to variations in cluster definitions, are analyzed and discussed.

Biosorption of 2,4,6-trichlorophenol from Aqueous Medium Using Agro-waste: Pine (Pinus densiflora Sieb) Bark Powder.

PubMed

Siva Kumar, Nadavala; Asif, Mohammad; Al-Hazzaa, Mansour I; Ibrahim, Ahmed A

2018-03-01

Most industrial waste discharges are often contaminated with phenolic compounds, which constitute a major source of water pollution owing to their toxicity and low biodegradability. Development of cost-effective treatment of such industrial wastewater is therefore of paramount importance. Towards this end, we explore the efficacy of Pine bark powder (PBP), which is an agricultural solid waste material, as a low-cost biosorbent without any pre-treatment, for the adsorptive removal of 2,4,6-trichlorophenol (2,4,6-TCP) from aqueous media. The PBP was thoroughly characterized and the effect of important adsorption parameters were examined in the present investigation. The batch equilibrium data were analyzed using well-known isotherm models. Freundlich isotherm model provided the best description of the equilibrium biosorption behavior. At 25 ± 1 °C, the maximum biosorption capacity (qmax) was 289.09 mg/g, which is higher than most biosorbents reported in the literature while the removal as high as 97% was obtained. Moreover, the biosorption process was fast, attaining equilibrium in less than 120 min of contact. The Elovich model accurately described the kinetics data. In view of high biosorption capacity and.

Influence of non-local thermodynamic equilibrium and Zeeman effects on magnetic equilibrium reconstruction using spectral motional Stark effect diagnostic

NASA Astrophysics Data System (ADS)

Reimer, R.; Marchuk, O.; Geiger, B.; Mc Carthy, P. J.; Dunne, M.; Hobirk, J.; Wolf, R.; ASDEX Upgrade Team

2017-08-01

The Motional Stark Effect (MSE) diagnostic is a well established technique to infer the local internal magnetic field in fusion plasmas. In this paper, the existing forward model which describes the MSE data is extended by the Zeeman effect, fine-structure, and relativistic corrections in the interpretation of the MSE spectra for different experimental conditions at the tokamak ASDEX Upgrade. The contribution of the non-Local Thermodynamic Equilibrium (non-LTE) populations among the magnetic sub-levels and the Zeeman effect on the derived plasma parameters is different. The obtained pitch angle is changed by 3 ° … 4 ° and by 0 . 5 ° … 1 ° including the non-LTE and the Zeeman effects into the standard statistical MSE model. The total correction is about 4°. Moreover, the variation of the magnetic field strength is significantly changed by 2.2% due to the Zeeman effect only. While the data on the derived pitch angle still could not be tested against the other diagnostics, the results from an equilibrium reconstruction solver confirm the obtained values for magnetic field strength.

Simulating X-ray bursts with a radiation hydrodynamics code

NASA Astrophysics Data System (ADS)

Seong, Gwangeon; Kwak, Kyujin

2018-04-01

Previous simulations of X-ray bursts (XRBs), for example, those performed by MESA (Modules for Experiments in Stellar Astrophysics) could not address the dynamical effects of strong radiation, which are important to explain the photospheric radius expansion (PRE) phenomena seen in many XRBs. In order to study the effects of strong radiation, we propose to use SNEC (the SuperNova Explosion Code), a 1D Lagrangian open source code that is designed to solve hydrodynamics and equilibrium-diffusion radiation transport together. Because SNEC is able to control modules of radiation-hydrodynamics for properly mapped inputs, radiation-dominant pressure occurring in PRE XRBs can be handled. Here we present simulation models for PRE XRBs by applying SNEC together with MESA.

Evolution of FX Markets via Globalization of Capital

NASA Astrophysics Data System (ADS)

McCauley, Joseph L.

This paper is about money, and why today's foreign exchange (FX) markets are unstable. According to the literature [1], FX markets were fundamentally different before and after WW I. Any attempt to discuss this topic within standard economic theory necessarily fails because money/liquidity/uncertainty is completely excluded from that theory [2]. Fortunately, our market dynamics models adequately serve our purpose. Eichengreen [1] has presented a stimulating history of the evolution of FX markets from the gold standard of the late nineteenth century through the Bretton Woods Agreement (post WWII-1971) and later the floating currencies of our present market deregulation era (1971-present). He asserts a change from stability to instability over the time interval of WWI. Making his argument precise, we describe how speculators could have made money systematically from a market in statistical equilibrium. The present era normal liquid FX markets are in contrast very hard, to a first approximation impossible, to beat, and consequently are described as `martingales'. The ideas of martingales and options/hedging were irrelevant in the pre-WWI era. I end my historical discussion with the empirical evidence for the stochastic model that describes FX market dynamics quantitatively accurately during the last 7-17 years [3].

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.

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

PubMed

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

2015-02-01

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

Thermostatted kinetic equations as models for complex systems in physics and life sciences.

PubMed

Bianca, Carlo

2012-12-01

Statistical mechanics is a powerful method for understanding equilibrium thermodynamics. An equivalent theoretical framework for nonequilibrium systems has remained elusive. The thermodynamic forces driving the system away from equilibrium introduce energy that must be dissipated if nonequilibrium steady states are to be obtained. Historically, further terms were introduced, collectively called a thermostat, whose original application was to generate constant-temperature equilibrium ensembles. This review surveys kinetic models coupled with time-reversible deterministic thermostats for the modeling of large systems composed both by inert matter particles and living entities. The introduction of deterministic thermostats allows to model the onset of nonequilibrium stationary states that are typical of most real-world complex systems. The first part of the paper is focused on a general presentation of the main physical and mathematical definitions and tools: nonequilibrium phenomena, Gauss least constraint principle and Gaussian thermostats. The second part provides a review of a variety of thermostatted mathematical models in physics and life sciences, including Kac, Boltzmann, Jager-Segel and the thermostatted (continuous and discrete) kinetic for active particles models. Applications refer to semiconductor devices, nanosciences, biological phenomena, vehicular traffic, social and economics systems, crowds and swarms dynamics. Copyright © 2012 Elsevier B.V. All rights reserved.

Transient probabilities for queues with applications to hospital waiting list management.

PubMed

Joy, Mark; Jones, Simon

2005-08-01

In this paper we study queuing systems within the NHS. Recently imposed government performance targets lead NHS executives to investigate and instigate alternative management strategies, thereby imposing structural changes on the queues. Under such circumstances, it is most unlikely that such systems are in equilibrium. It is crucial, in our opinion, to recognise this state of affairs in order to make a balanced assessment of the role of queue management in the modern NHS. From a mathematical perspective it should be emphasised that measures of the state of a queue based upon the assumption of statistical equilibrium (a pervasive methodology in the study of queues) are simply wrong in the above scenario. To base strategic decisions around such ideas is therefore highly questionable and it is one of the purposes of this paper to offer alternatives: we present some (recent) research whose results generate performance measures and measures of risk, for example, of waiting-times growing unacceptably large; we emphasise that these results concern the transient behaviour of the queueing model-there is no asssumption of statistical equilibrium. We also demonstrate that our results are computationally tractable.

Numerical solutions of ideal quantum gas dynamical flows governed by semiclassical ellipsoidal-statistical distribution.

PubMed

Yang, Jaw-Yen; Yan, Chih-Yuan; Diaz, Manuel; Huang, Juan-Chen; Li, Zhihui; Zhang, Hanxin

2014-01-08

The ideal quantum gas dynamics as manifested by the semiclassical ellipsoidal-statistical (ES) equilibrium distribution derived in Wu et al. (Wu et al . 2012 Proc. R. Soc. A 468 , 1799-1823 (doi:10.1098/rspa.2011.0673)) is numerically studied for particles of three statistics. This anisotropic ES equilibrium distribution was derived using the maximum entropy principle and conserves the mass, momentum and energy, but differs from the standard Fermi-Dirac or Bose-Einstein distribution. The present numerical method combines the discrete velocity (or momentum) ordinate method in momentum space and the high-resolution shock-capturing method in physical space. A decoding procedure to obtain the necessary parameters for determining the ES distribution is also devised. Computations of two-dimensional Riemann problems are presented, and various contours of the quantities unique to this ES model are illustrated. The main flow features, such as shock waves, expansion waves and slip lines and their complex nonlinear interactions, are depicted and found to be consistent with existing calculations for a classical gas.

The effects of intraspecific competition and stabilizing selection on a polygenic trait.

PubMed Central

Bürger, Reinhard; Gimelfarb, Alexander

2004-01-01

The equilibrium properties of an additive multilocus model of a quantitative trait under frequency- and density-dependent selection are investigated. Two opposing evolutionary forces are assumed to act: (i) stabilizing selection on the trait, which favors genotypes with an intermediate phenotype, and (ii) intraspecific competition mediated by that trait, which favors genotypes whose effect on the trait deviates most from that of the prevailing genotypes. Accordingly, fitnesses of genotypes have a frequency-independent component describing stabilizing selection and a frequency- and density-dependent component modeling competition. We study how the equilibrium structure, in particular, number, degree of polymorphism, and genetic variance of stable equilibria, is affected by the strength of frequency dependence, and what role the number of loci, the amount of recombination, and the demographic parameters play. To this end, we employ a statistical and numerical approach, complemented by analytical results, and explore how the equilibrium properties averaged over a large number of genetic systems with a given number of loci and average amount of recombination depend on the ecological and demographic parameters. We identify two parameter regions with a transitory region in between, in which the equilibrium properties of genetic systems are distinctively different. These regions depend on the strength of frequency dependence relative to pure stabilizing selection and on the demographic parameters, but not on the number of loci or the amount of recombination. We further study the shape of the fitness function observed at equilibrium and the extent to which the dynamics in this model are adaptive, and we present examples of equilibrium distributions of genotypic values under strong frequency dependence. Consequences for the maintenance of genetic variation, the detection of disruptive selection, and models of sympatric speciation are discussed. PMID:15280253

A first principles calculation and statistical mechanics modeling of defects in Al-H system

NASA Astrophysics Data System (ADS)

Ji, Min; Wang, Cai-Zhuang; Ho, Kai-Ming

2007-03-01

The behavior of defects and hydrogen in Al was investigated by first principles calculations and statistical mechanics modeling. The formation energy of different defects in Al+H system such as Al vacancy, H in institution and multiple H in Al vacancy were calculated by first principles method. Defect concentration in thermodynamical equilibrium was studied by total free energy calculation including configuration entropy and defect-defect interaction from low concentration limit to hydride limit. In our grand canonical ensemble model, hydrogen chemical potential under different environment plays an important role in determing the defect concentration and properties in Al-H system.

A new equation of state Based on Nuclear Statistical Equilibrium for Core-Collapse Simulations

NASA Astrophysics Data System (ADS)

Furusawa, Shun; Yamada, Shoichi; Sumiyoshi, Kohsuke; Suzuki, Hideyuki

2012-09-01

We calculate a new equation of state for baryons at sub-nuclear densities for the use in core-collapse simulations of massive stars. The formulation is the nuclear statistical equilibrium description and the liquid drop approximation of nuclei. The model free energy to minimize is calculated by relativistic mean field theory for nucleons and the mass formula for nuclei with atomic number up to ~ 1000. We have also taken into account the pasta phase. We find that the free energy and other thermodynamical quantities are not very different from those given in the standard EOSs that adopt the single nucleus approximation. On the other hand, the average mass is systematically different, which may have an important effect on the rates of electron captures and coherent neutrino scatterings on nuclei in supernova cores.

The physicist's companion to current fluctuations: one-dimensional bulk-driven lattice gases

NASA Astrophysics Data System (ADS)

Lazarescu, Alexandre

2015-12-01

One of the main features of statistical systems out of equilibrium is the currents they exhibit in their stationary state: microscopic currents of probability between configurations, which translate into macroscopic currents of mass, charge, etc. Understanding the general behaviour of these currents is an important step towards building a universal framework for non-equilibrium steady states akin to the Gibbs-Boltzmann distribution for equilibrium systems. In this review, we consider one-dimensional bulk-driven particle gases, and in particular the asymmetric simple exclusion process (ASEP) with open boundaries, which is one of the most popular models of one-dimensional transport. We focus, in particular, on the current of particles flowing through the system in its steady state, and on its fluctuations. We show how one can obtain the complete statistics of that current, through its large deviation function, by combining results from various methods: exact calculation of the cumulants of the current, using the integrability of the model; direct diagonalization of a biased process in the limits of very high or low current; hydrodynamic description of the model in the continuous limit using the macroscopic fluctuation theory. We give a pedagogical account of these techniques, starting with a quick introduction to the necessary mathematical tools, as well as a short overview of the existing works relating to the ASEP. We conclude by drawing the complete dynamical phase diagram of the current. We also remark on a few possible generalizations of these results.

A Bayesian perspective on Markovian dynamics and the fluctuation theorem

NASA Astrophysics Data System (ADS)

Virgo, Nathaniel

2013-08-01

One of E. T. Jaynes' most important achievements was to derive statistical mechanics from the maximum entropy (MaxEnt) method. I re-examine a relatively new result in statistical mechanics, the Evans-Searles fluctuation theorem, from a MaxEnt perspective. This is done in the belief that interpreting such results in Bayesian terms will lead to new advances in statistical physics. The version of the fluctuation theorem that I will discuss applies to discrete, stochastic systems that begin in a non-equilibrium state and relax toward equilibrium. I will show that for such systems the fluctuation theorem can be seen as a consequence of the fact that the equilibrium distribution must obey the property of detailed balance. Although the principle of detailed balance applies only to equilibrium ensembles, it puts constraints on the form of non-equilibrium trajectories. This will be made clear by taking a novel kind of Bayesian perspective, in which the equilibrium distribution is seen as a prior over the system's set of possible trajectories. Non-equilibrium ensembles are calculated from this prior using Bayes' theorem, with the initial conditions playing the role of the data. I will also comment on the implications of this perspective for the question of how to derive the second law.

Statistical mechanics of the Huxley-Simmons model

NASA Astrophysics Data System (ADS)

Caruel, M.; Truskinovsky, L.

2016-06-01

The chemomechanical model of Huxley and Simmons (HS) [A. F. Huxley and R. M. Simmons, Nature 233, 533 (1971), 10.1038/233533a0] provides a paradigmatic description of mechanically induced collective conformational changes relevant in a variety of biological contexts, from muscles power stroke and hair cell gating to integrin binding and hairpin unzipping. We develop a statistical mechanical perspective on the HS model by exploiting a formal analogy with a paramagnetic Ising model. We first study the equilibrium HS model with a finite number of elements and compute explicitly its mechanical and thermal properties. To model kinetics, we derive a master equation and solve it for several loading protocols. The developed formalism is applicable to a broad range of allosteric systems with mean-field interactions.

ON THE DYNAMICAL DERIVATION OF EQUILIBRIUM STATISTICAL MECHANICS

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

Prigogine, I.; Balescu, R.; Henin, F.

1960-12-01

Work on nonequilibrium statistical mechanics, which allows an extension of the kinetic proof to all results of equilibrium statistical mechanics involving a finite number of degrees of freedom, is summarized. As an introduction to the general N-body problem, the scattering theory in classical mechanics is considered. The general N-body problem is considered for the case of classical mechanics, quantum mechanics with Boltzmann statistics, and quantum mechanics including quantum statistics. Six basic diagrams, which describe the elementary processes of the dynamics of correlations, were obtained. (M.C.G.)

Simulation, identification and statistical variation in cardiovascular analysis (SISCA) - A software framework for multi-compartment lumped modeling.

PubMed

Huttary, Rudolf; Goubergrits, Leonid; Schütte, Christof; Bernhard, Stefan

2017-08-01

It has not yet been possible to obtain modeling approaches suitable for covering a wide range of real world scenarios in cardiovascular physiology because many of the system parameters are uncertain or even unknown. Natural variability and statistical variation of cardiovascular system parameters in healthy and diseased conditions are characteristic features for understanding cardiovascular diseases in more detail. This paper presents SISCA, a novel software framework for cardiovascular system modeling and its MATLAB implementation. The framework defines a multi-model statistical ensemble approach for dimension reduced, multi-compartment models and focuses on statistical variation, system identification and patient-specific simulation based on clinical data. We also discuss a data-driven modeling scenario as a use case example. The regarded dataset originated from routine clinical examinations and comprised typical pre and post surgery clinical data from a patient diagnosed with coarctation of aorta. We conducted patient and disease specific pre/post surgery modeling by adapting a validated nominal multi-compartment model with respect to structure and parametrization using metadata and MRI geometry. In both models, the simulation reproduced measured pressures and flows fairly well with respect to stenosis and stent treatment and by pre-treatment cross stenosis phase shift of the pulse wave. However, with post-treatment data showing unrealistic phase shifts and other more obvious inconsistencies within the dataset, the methods and results we present suggest that conditioning and uncertainty management of routine clinical data sets needs significantly more attention to obtain reasonable results in patient-specific cardiovascular modeling. Copyright © 2017 Elsevier Ltd. All rights reserved.

A continuum membrane model for small deformations of a spider orb-web

NASA Astrophysics Data System (ADS)

Morassi, Antonino; Soler, Alejandro; Zaera, Ramón

2017-09-01

In this paper we propose a continuum membrane model for the infinitesimal deformation of a spider web. The model is derived in the simple context of axially-symmetric webs formed by radial threads connected with circumferential threads belonging to concentric circles. Under suitable assumption on the tensile pre-stress acting in the referential configuration, the out-of-plane static equilibrium and the free transverse and in-plane vibration of a supported circular orb-web are studied in detail. The accuracy of the model in describing a discrete spider web is numerically investigated.

Entropy in universes evolving from initial to final de Sitter eras

NASA Astrophysics Data System (ADS)

Mimoso, José P.; Pavón, Diego

2014-05-01

This work studies the behavior of entropy in recent cosmological models that start with an initial de Sitter expansion phase, go through the conventional radiation and matter dominated eras to be followed by a final de Sitter epoch. In spite of their seemingly similarities (observationally they are close to the Λ-CDM model), different models deeply differ in their physics. The second law of thermodynamics encapsulates the underlying microscopic, statistical description, and hence we investigate it in the present work. Our study reveals that the entropy of the apparent horizon plus that of matter and radiation inside it, increases and is a concave function of the scale factor. Thus thermodynamic equilibrium is approached in the last de Sitter era, and this class of models is thermodynamically correct. Cosmological models that do not approach equilibrium appear in conflict with the second law of thermodynamics. (Based on Mimoso & Pavon 2013)

A study of some non-equilibrium driven models and their contribution to the understanding of molecular motors

NASA Astrophysics Data System (ADS)

Mazilu, Irina; Gonzalez, Joshua

2008-03-01

From the point of view of a physicist, a bio-molecular motor represents an interesting non-equilibrium system and it is directly amenable to an analysis using standard methods of non-equilibrium statistical physics. We conduct a rigorous Monte Carlo study of three different driven lattice gas models that retain the basic behavior of three types of cytoskeletal molecular motors. Our models incorporate novel features such as realistic dynamics rules and complex motor-motor interactions. We are interested to have a deeper understanding of how various parameters influence the macroscopic behavior of these systems, what is the density profile and if the system undergoes a phase transition. On the analytical front, we computed the steady-state probability distributions exactly for the one of the models using the matrix method that was established in 1993 by B. Derrida et al. We also explored the possibilities offered by the ``Bethe ansatz'' method by mapping some well studied spin models into asymmetric simple exclusion models (already analyzed using computer simulations), and to use the results obtained for the spin models in finding an exact solution for our problem. We have exhaustive computational studies of the kinesin and dynein molecular motor models that prove to be very useful in checking our analytical work.

Quantum Statistical Mechanics on a Quantum Computer

NASA Astrophysics Data System (ADS)

Raedt, H. D.; Hams, A. H.; Michielsen, K.; Miyashita, S.; Saito, K.

We describe a quantum algorithm to compute the density of states and thermal equilibrium properties of quantum many-body systems. We present results obtained by running this algorithm on a software implementation of a 21-qubit quantum computer for the case of an antiferromagnetic Heisenberg model on triangular lattices of different size.

Insights into the Adsorption of Carbon Dioxide in the Presence of Water Vapor Utilizing a Low Molecular Weight Polyethylenimine-Impregnated CARiACT Silica Sorbent

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

Monazam, Esmail R.; Breault, Ronald W.; Fauth, Daniel J.

Thermogravimetric analysis was employed to investigate the CO 2 and H 2O adsorption rates and water vapor equilibrium on anhydrous and pre-hydrate linear polyethylenimine (LPEI) sorbent impregnated within a commercially functional CARiACT G10 (HPV) silica support. Water vapor experiments utilizing specific humidity of 2%, 8%, and 16% in contact with an anhydrous PEI sorbent resulted in proportional quantities of water vapor uptake. Subsequently, both anhydrous and pre-hydrated PEI-impregnated sorbents were made available to identical humidified gaseous streams containing a CO 2 concentration of 10% at 60oC. CO 2 capacity increased dramatically in the presence of different levels of humidity. Variousmore » kinetic models were systematically employed to interpret the experimental data including single and multiple-step models. The rate data was best represented by a reaction mechanism pathway involving the interplay of CO 2 with PEI-impregnated sorbents exhibited a quick adsorption phase followed by a slow approach to equilibrium. Moreover, a phenomenological rate model was developed to describe the dynamic H 2O and CO 2 uptakes at specific humidity levels studied. The kinetic study showed good agreement with experimental data. Furthermore, the effects observed during the adsorption and hydration are shown to be complementary to known chemical and physical transformations within the polyethylenimine’s macromolecule.« less

Insights into the Adsorption of Carbon Dioxide in the Presence of Water Vapor Utilizing a Low Molecular Weight Polyethylenimine-Impregnated CARiACT Silica Sorbent

DOE PAGES

Monazam, Esmail R.; Breault, Ronald W.; Fauth, Daniel J.; ...

2017-07-20

Thermogravimetric analysis was employed to investigate the CO 2 and H 2O adsorption rates and water vapor equilibrium on anhydrous and pre-hydrate linear polyethylenimine (LPEI) sorbent impregnated within a commercially functional CARiACT G10 (HPV) silica support. Water vapor experiments utilizing specific humidity of 2%, 8%, and 16% in contact with an anhydrous PEI sorbent resulted in proportional quantities of water vapor uptake. Subsequently, both anhydrous and pre-hydrated PEI-impregnated sorbents were made available to identical humidified gaseous streams containing a CO 2 concentration of 10% at 60oC. CO 2 capacity increased dramatically in the presence of different levels of humidity. Variousmore » kinetic models were systematically employed to interpret the experimental data including single and multiple-step models. The rate data was best represented by a reaction mechanism pathway involving the interplay of CO 2 with PEI-impregnated sorbents exhibited a quick adsorption phase followed by a slow approach to equilibrium. Moreover, a phenomenological rate model was developed to describe the dynamic H 2O and CO 2 uptakes at specific humidity levels studied. The kinetic study showed good agreement with experimental data. Furthermore, the effects observed during the adsorption and hydration are shown to be complementary to known chemical and physical transformations within the polyethylenimine’s macromolecule.« less

Statistical simulation of the magnetorotational dynamo.

PubMed

Squire, J; Bhattacharjee, A

2015-02-27

Turbulence and dynamo induced by the magnetorotational instability (MRI) are analyzed using quasilinear statistical simulation methods. It is found that homogenous turbulence is unstable to a large-scale dynamo instability, which saturates to an inhomogenous equilibrium with a strong dependence on the magnetic Prandtl number (Pm). Despite its enormously reduced nonlinearity, the dependence of the angular momentum transport on Pm in the quasilinear model is qualitatively similar to that of nonlinear MRI turbulence. This demonstrates the importance of the large-scale dynamo and suggests how dramatically simplified models may be used to gain insight into the astrophysically relevant regimes of very low or high Pm.

Humans as holobionts: implications for prevention and therapy.

PubMed

van de Guchte, Maarten; Blottière, Hervé M; Doré, Joël

2018-05-01

The human gut microbiota is increasingly recognized for its important or even decisive role in health. As it becomes clear that microbiota and host mutually affect and depend on each other in an intimate relationship, a holistic view of the gut microbiota-host association imposes itself. Ideally, a stable state of equilibrium, homeostasis, is maintained and serves health, but signs are that perturbation of this equilibrium beyond the limits of resilience can propel the system into an alternative stable state, a pre-disease state, more susceptible to the development of chronic diseases. The microbiota-host equilibrium of a large and growing proportion of individuals in Western society may represent such a pre-disease state and explain the explosive development of chronic diseases such as inflammatory bowel disease, obesity, and other inflammatory diseases. These diseases themselves represent other alternative stable states again and are therefore hard to cure. The holistic view of the microbiota-host association where feedback loops between microbiota and host are thought to maintain the system in a stable state-be it a healthy, pre-disease, or disease state-implies that integrated approaches, addressing host processes and microbiota, should be used to treat or prevent (pre-)disease.

Nucleon matter equation of state, particle number fluctuations, and shear viscosity within UrQMD box calculations

NASA Astrophysics Data System (ADS)

Motornenko, A.; Bravina, L.; Gorenstein, M. I.; Magner, A. G.; Zabrodin, E.

2018-03-01

Properties of equilibrated nucleon system are studied within the ultra-relativistic quantum molecular dynamics (UrQMD) transport model. The UrQMD calculations are done within a finite box with periodic boundary conditions. The system achieves thermal equilibrium due to nucleon-nucleon elastic scattering. For the UrQMD-equilibrium state, nucleon energy spectra, equation of state, particle number fluctuations, and shear viscosity η are calculated. The UrQMD results are compared with both, statistical mechanics and Chapman-Enskog kinetic theory, for a classical system of nucleons with hard-core repulsion.

Water adsorption isotherms of carboxymethyl cellulose, guar, locust bean, tragacanth and xanthan gums.

PubMed

Torres, María D; Moreira, Ramón; Chenlo, Francisco; Vázquez, María J

2012-06-20

Water adsorption isotherms of carboxymethyl cellulose (CMC), guar gum (GG), locust bean gum (LBG), tragacanth gum (TG) and xanthan gum (XG) were determined at different temperatures (20, 35, 50, and 65°C) using a gravimetric method. Several saturated salt solutions were selected to obtain different water activities in the range from 0.09 to 0.91. Water adsorption isotherms of tested hydrocolloids were classified like type II isotherms. In all cases, equilibrium moisture content decreased with increasing temperature at each water activity value. Three-parameter Guggenheim-Anderson-de Boer (GAB) model was employed to fit the experimental data in the water activity range and statistical analysis indicated that this model gave satisfactory results. CMC and GG were the most and the least hygroscopic gums, respectively. Sorption heats decreased with increasing moisture content. Monolayer moisture content evaluated with GAB model was consistent with equilibrium conditions of maximum stability calculated from thermodynamic analysis of net integral entropy. Values of equilibrium relative humidity at 20°C are proposed to storage adequately the tested gums. Copyright © 2012 Elsevier Ltd. All rights reserved.

Motion-Induced Interruptions and Postural Equilibrium in Linear Lateral Accelerations

DTIC Science & Technology

2013-09-01

model. 50 THIS PAGE INTENTIONALLY LEFT BLANK 51 APPENDIX A. PRE- AND POSTTEST QUESTIONNAIRES Pretest ...Screening and Pretest Q. Midtest Q. Posttest Q. Motion Profile/Noldus Video Researchers’ Data 3001 1-2-3-4 √ √ √ √ √ 3102 * 1-2-3-4...parameters and Motion-Induced Interruptions (MIIs) in a controlled environment, and (b) focus on the effect of the frequency (period) of the

On the Convenience of Using the Complete Linearization Method in Modelling the BLR of AGN

NASA Astrophysics Data System (ADS)

Patriarchi, P.; Perinotto, M.

The Complete Linearization Method (Mihalas, 1978) consists in the determination of the radiation field (at a set of frequency points), atomic level populations, temperature, electron density etc., by resolving the system of radiative transfer, thermal equilibrium, statistical equilibrium equations simultaneously and self-consistently. Since the system is not linear, it must be solved by iteration after linearization, using a perturbative method, starting from an initial guess solution. Of course the Complete Linearization Method is more time consuming than the previous one. But how great can this disadvantage be in the age of supercomputers? It is possible to approximately evaluate the CPU time needed to run a model by computing the number of multiplications necessary to solve the system.

Spectrophotometry of comets Giacobini-Zinner and Halley

NASA Technical Reports Server (NTRS)

Tegler, Stephen C.; O'Dell, C. R.

1987-01-01

Optical window spectrophotometry was performed on comets Giacobini-Zinner and Halley over the interval 300-1000 nm. Band and band-sequence fluxes were obtained for the brightest features of OH, CN, NH, and C2, special care having been given to determinations of extinction, instrumental sensitivities, and corrections for Fraunhofer lines. C2 Swan band-sequence flux ratios were determined with unprecedented accuracy and compared with the predictions of the detailed equilibrium models of Krishna Swamy et al. (1977, 1979, 1981, and 1987). It is found that these band sequences do not agree with the predictions, which calls into question the assumptions made in deriving the model, namely resonance fluorescence statistical equilibrium. Suggestions are made as to how to resolve this discrepancy.

Value Added Productivity Indicators: A Statistical Comparison of the Pre-Test/Post-Test Model and Gain Model.

ERIC Educational Resources Information Center

Weerasinghe, Dash; Orsak, Timothy; Mendro, Robert

In an age of student accountability, public school systems must find procedures for identifying effective schools, classrooms, and teachers that help students continue to learn academically. As a result, researchers have been modeling schools and classrooms to calculate productivity indicators that will withstand not only statistical review but…

Air radon equilibrium factor measurement in a Waste Water Pre-Treatment Plant

NASA Astrophysics Data System (ADS)

Martinez, J. E.; Juste, B.; Ortiz, J.; Martorell, S.; Verdu, G.

2017-11-01

We analyze in this paper a Waste Water Pre-Treatment Plant (WWTP) located at the Mediterranean coast with air radon concentration above Spanish action level (600 Bq per cubic meter). This paper presents a method for radon equilibrium determination by gamma spectrometry measuring of the radon progeny concentrations in the air, in order to estimate WWTP workers effective dose more exactly. The method is based on simultaneous sampling of air through a filter paper and alpha spectrometry measurement of radon activity concentration in the air. According to the measured radon activity concentration in the air of 368±45 Bq/m3 the equilibrium factor between radon and progenies is estimated to be F=0.27, which is in good agreement with expected values.

Neutron displacement cross-sections for tantalum and tungsten at energies up to 1 GeV

NASA Astrophysics Data System (ADS)

Broeders, C. H. M.; Konobeyev, A. Yu.; Villagrasa, C.

2005-06-01

The neutron displacement cross-section has been evaluated for tantalum and tungsten at energies from 10 -5 eV up to 1 GeV. The nuclear optical model, the intranuclear cascade model combined with the pre-equilibrium and evaporation models were used for the calculations. The number of defects produced by recoil atoms nuclei in materials was calculated by the Norgett, Robinson, Torrens model and by the approach combining calculations using the binary collision approximation model and the results of the molecular dynamics simulation. The numerical calculations were done using the NJOY code, the ECIS96 code, the MCNPX code and the IOTA code.

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

PubMed

Kobayashi, Michikazu; Cugliandolo, Leticia F

2016-12-01

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

The Equilibrium and Pre-equilibrium Triton Emission Spectra of Some Target Nuclei for ( n, xt) Reactions up to 45 MeV Energy

NASA Astrophysics Data System (ADS)

Tel, E.; Kaplan, A.; Aydın, A.; Özkorucuklu, S.; Büyükuslu, H.; Yıldırım, G.

2010-08-01

Although there have been significant research and development studies on the inertial and magnetic fusion reactor technology, there is still a long way to go to penetrate commercial fusion reactors to the energy market. Tritium self-sufficiency must be maintained for a commercial power plant. For self-sustaining (D-T) fusion driver tritium breeding ratio should be greater than 1.05. So, working out the systematics of ( n,t) reaction cross sections and triton emission differential data are important for the given reaction taking place on various nuclei at different energies. In this study, ( n,xt) reactions for some target nuclei as 16O, 27Al, 59Co and 209Bi have been investigated up to 45 MeV incident neutron energy. In the calculations of the triton emission spectra, the pre-equilibrium and equilibrium effects have been used. The calculated results have been compared with the experimental data taken from the literature.

Quest for consistent modelling of statistical decay of the compound nucleus

NASA Astrophysics Data System (ADS)

Banerjee, Tathagata; Nath, S.; Pal, Santanu

2018-01-01

A statistical model description of heavy ion induced fusion-fission reactions is presented where shell effects, collective enhancement of level density, tilting away effect of compound nuclear spin and dissipation are included. It is shown that the inclusion of all these effects provides a consistent picture of fission where fission hindrance is required to explain the experimental values of both pre-scission neutron multiplicities and evaporation residue cross-sections in contrast to some of the earlier works where a fission hindrance is required for pre-scission neutrons but a fission enhancement for evaporation residue cross-sections.

Calculating phase equilibrium properties of plasma pseudopotential model using hybrid Gibbs statistical ensemble Monte-Carlo technique

NASA Astrophysics Data System (ADS)

Butlitsky, M. A.; Zelener, B. B.; Zelener, B. V.

2015-11-01

Earlier a two-component pseudopotential plasma model, which we called a “shelf Coulomb” model has been developed. A Monte-Carlo study of canonical NVT ensemble with periodic boundary conditions has been undertaken to calculate equations of state, pair distribution functions, internal energies and other thermodynamics properties of the model. In present work, an attempt is made to apply so-called hybrid Gibbs statistical ensemble Monte-Carlo technique to this model. First simulation results data show qualitatively similar results for critical point region for both methods. Gibbs ensemble technique let us to estimate the melting curve position and a triple point of the model (in reduced temperature and specific volume coordinates): T* ≈ 0.0476, v* ≈ 6 × 10-4.

A model of short-lived outbursts on the 67P from fractured terrains

NASA Astrophysics Data System (ADS)

Skorov, Yu. V.; Rezac, L.; Hartogh, P.; Bazilevsky, A. T.; Keller, H. U.

2016-09-01

Aims: We develop a physical model to explain the potent outbursts that occurred in the fractured terrain of comet 67P near perihelion, and predict its temporal characteristics. Methods: The feasibility of the proposed mechanism is studied using a numerical model accounting for the relevant microscopic/macroscopic processes. We rely on the thermophysical, compositional, and geo-morphological data from the published measurements of respective instruments on board Rosetta. Results: The key idea of this novel mechanism is built around observations of fractures/cracks in the region of interest. It is argued that as the stresses on the nucleus increased during the perihelion approach, a crack deepening event occurred reaching the deeper material containing super-volatile ices in equilibrium with the surrounding. This sudden opening lead to a violent sublimation of the super-volatile ices. The time scales and mass release of this process are modeled and reported. In our modeling we pay attention to the question of the existence of super-volatile ices in the deeper interior for a long time, and the thermal equilibrium in the interior. Conclusions: The deepening of pre-existing cracks (fracture) into the material containing highly volatile ices can explain the observed outburst features. The sudden disequilibration of the steady-state reservoir of highly volatile ices results in a violent release of gas and dust. The proposed mechanism also explains the rapid shut down of this activity in accordance with the observations. The proposed mechanism is independent of solar illumination history of a given region, or the pre-existance of large sealed nucleus cavities.

Statistical thermodynamics of a two-dimensional relativistic gas.

PubMed

Montakhab, Afshin; Ghodrat, Malihe; Barati, Mahmood

2009-03-01

In this paper we study a fully relativistic model of a two-dimensional hard-disk gas. This model avoids the general problems associated with relativistic particle collisions and is therefore an ideal system to study relativistic effects in statistical thermodynamics. We study this model using molecular-dynamics simulation, concentrating on the velocity distribution functions. We obtain results for x and y components of velocity in the rest frame (Gamma) as well as the moving frame (Gamma;{'}) . Our results confirm that Jüttner distribution is the correct generalization of Maxwell-Boltzmann distribution. We obtain the same "temperature" parameter beta for both frames consistent with a recent study of a limited one-dimensional model. We also address the controversial topic of temperature transformation. We show that while local thermal equilibrium holds in the moving frame, relying on statistical methods such as distribution functions or equipartition theorem are ultimately inconclusive in deciding on a correct temperature transformation law (if any).

An impaired metabolism of nucleotides underpins a novel mechanism of cardiac remodeling leading to Huntington's disease related cardiomyopathy.

PubMed

Toczek, Marta; Zielonka, Daniel; Zukowska, Paulina; Marcinkowski, Jerzy T; Slominska, Ewa; Isalan, Mark; Smolenski, Ryszard T; Mielcarek, Michal

2016-11-01

Huntington's disease (HD) is mainly thought of as a neurological disease, but multiple epidemiological studies have demonstrated a number of cardiovascular events leading to heart failure in HD patients. Our recent studies showed an increased risk of heart contractile dysfunction and dilated cardiomyopathy in HD pre-clinical models. This could potentially involve metabolic remodeling, that is a typical feature of the failing heart, with reduced activities of high energy phosphate generating pathways. In this study, we sought to identify metabolic abnormalities leading to HD-related cardiomyopathy in pre-clinical and clinical settings. We found that HD mouse models developed a profound deterioration in cardiac energy equilibrium, despite AMP-activated protein kinase hyperphosphorylation. This was accompanied by a reduced glucose usage and a significant deregulation of genes involved in de novo purine biosynthesis, in conversion of adenine nucleotides, and in adenosine metabolism. Consequently, we observed increased levels of nucleotide catabolites such as inosine, hypoxanthine, xanthine and uric acid, in murine and human HD serum. These effects may be caused locally by mutant HTT, via gain or loss of function effects, or distally by a lack of trophic signals from central nerve stimulation. Either may lead to energy equilibrium imbalances in cardiac cells, with activation of nucleotide catabolism plus an inhibition of re-synthesis. Our study suggests that future therapies should target cardiac mitochondrial dysfunction to ameliorate energetic dysfunction. Importantly, we describe the first set of biomarkers related to heart and skeletal muscle dysfunction in both pre-clinical and clinical HD settings. Copyright © 2016 Elsevier B.V. All rights reserved.

Forgetfulness can help you win games.

PubMed

Burridge, James; Gao, Yu; Mao, Yong

2015-09-01

We present a simple game model where agents with different memory lengths compete for finite resources. We show by simulation and analytically that an instability exists at a critical memory length, and as a result, different memory lengths can compete and coexist in a dynamical equilibrium. Our analytical formulation makes a connection to statistical urn models, and we show that temperature is mirrored by the agent's memory. Our simple model of memory may be incorporated into other game models with implications that we briefly discuss.

Perspective: Maximum caliber is a general variational principle for dynamical systems

NASA Astrophysics Data System (ADS)

Dixit, Purushottam D.; Wagoner, Jason; Weistuch, Corey; Pressé, Steve; Ghosh, Kingshuk; Dill, Ken A.

2018-01-01

We review here Maximum Caliber (Max Cal), a general variational principle for inferring distributions of paths in dynamical processes and networks. Max Cal is to dynamical trajectories what the principle of maximum entropy is to equilibrium states or stationary populations. In Max Cal, you maximize a path entropy over all possible pathways, subject to dynamical constraints, in order to predict relative path weights. Many well-known relationships of non-equilibrium statistical physics—such as the Green-Kubo fluctuation-dissipation relations, Onsager's reciprocal relations, and Prigogine's minimum entropy production—are limited to near-equilibrium processes. Max Cal is more general. While it can readily derive these results under those limits, Max Cal is also applicable far from equilibrium. We give examples of Max Cal as a method of inference about trajectory distributions from limited data, finding reaction coordinates in bio-molecular simulations, and modeling the complex dynamics of non-thermal systems such as gene regulatory networks or the collective firing of neurons. We also survey its basis in principle and some limitations.

Perspective: Maximum caliber is a general variational principle for dynamical systems.

PubMed

Dixit, Purushottam D; Wagoner, Jason; Weistuch, Corey; Pressé, Steve; Ghosh, Kingshuk; Dill, Ken A

2018-01-07

We review here Maximum Caliber (Max Cal), a general variational principle for inferring distributions of paths in dynamical processes and networks. Max Cal is to dynamical trajectories what the principle of maximum entropy is to equilibrium states or stationary populations. In Max Cal, you maximize a path entropy over all possible pathways, subject to dynamical constraints, in order to predict relative path weights. Many well-known relationships of non-equilibrium statistical physics-such as the Green-Kubo fluctuation-dissipation relations, Onsager's reciprocal relations, and Prigogine's minimum entropy production-are limited to near-equilibrium processes. Max Cal is more general. While it can readily derive these results under those limits, Max Cal is also applicable far from equilibrium. We give examples of Max Cal as a method of inference about trajectory distributions from limited data, finding reaction coordinates in bio-molecular simulations, and modeling the complex dynamics of non-thermal systems such as gene regulatory networks or the collective firing of neurons. We also survey its basis in principle and some limitations.

Methods for modeling non-equilibrium degenerate statistics and quantum-confined scattering in 3D ensemble Monte Carlo transport simulations

NASA Astrophysics Data System (ADS)

Crum, Dax M.; Valsaraj, Amithraj; David, John K.; Register, Leonard F.; Banerjee, Sanjay K.

2016-12-01

Particle-based ensemble semi-classical Monte Carlo (MC) methods employ quantum corrections (QCs) to address quantum confinement and degenerate carrier populations to model tomorrow's ultra-scaled metal-oxide-semiconductor-field-effect-transistors. Here, we present the most complete treatment of quantum confinement and carrier degeneracy effects in a three-dimensional (3D) MC device simulator to date, and illustrate their significance through simulation of n-channel Si and III-V FinFETs. Original contributions include our treatment of far-from-equilibrium degenerate statistics and QC-based modeling of surface-roughness scattering, as well as considering quantum-confined phonon and ionized-impurity scattering in 3D. Typical MC simulations approximate degenerate carrier populations as Fermi distributions to model the Pauli-blocking (PB) of scattering to occupied final states. To allow for increasingly far-from-equilibrium non-Fermi carrier distributions in ultra-scaled and III-V devices, we instead generate the final-state occupation probabilities used for PB by sampling the local carrier populations as function of energy and energy valley. This process is aided by the use of fractional carriers or sub-carriers, which minimizes classical carrier-carrier scattering intrinsically incompatible with degenerate statistics. Quantum-confinement effects are addressed through quantum-correction potentials (QCPs) generated from coupled Schrödinger-Poisson solvers, as commonly done. However, we use these valley- and orientation-dependent QCPs not just to redistribute carriers in real space, or even among energy valleys, but also to calculate confinement-dependent phonon, ionized-impurity, and surface-roughness scattering rates. FinFET simulations are used to illustrate the contributions of each of these QCs. Collectively, these quantum effects can substantially reduce and even eliminate otherwise expected benefits of considered In0.53Ga0.47 As FinFETs over otherwise identical Si FinFETs despite higher thermal velocities in In0.53Ga0.47 As. It also may be possible to extend these basic uses of QCPs, however calculated, to still more computationally efficient drift-diffusion and hydrodynamic simulations, and the basic concepts even to compact device modeling.

Free energy surfaces from nonequilibrium processes without work measurement

NASA Astrophysics Data System (ADS)

Adib, Artur B.

2006-04-01

Recent developments in statistical mechanics have allowed the estimation of equilibrium free energies from the statistics of work measurements during processes that drive the system out of equilibrium. Here a different class of processes is considered, wherein the system is prepared and released from a nonequilibrium state, and no external work is involved during its observation. For such "clamp-and-release" processes, a simple strategy for the estimation of equilibrium free energies is offered. The method is illustrated with numerical simulations and analyzed in the context of tethered single-molecule experiments.

Collocation of equilibria in gravitational field of triangular body via mass redistribution

NASA Astrophysics Data System (ADS)

Burov, Alexander A.; Guerman, Anna D.; Nikonov, Vasily I.

2018-05-01

We consider a gravitating system with triangular mass distribution that can be used as approximation of gravitational field for small irregular celestial bodies. In such system, the locations of equilibrium points, that is, the points where the gravitational forces are balanced, are analyzed. The goal is to find the mass distribution which provides equilibrium in a pre-assigned location near the triangular system, and to study the stability of this equilibrium.

Numerical solutions of ideal quantum gas dynamical flows governed by semiclassical ellipsoidal-statistical distribution

PubMed Central

Yang, Jaw-Yen; Yan, Chih-Yuan; Diaz, Manuel; Huang, Juan-Chen; Li, Zhihui; Zhang, Hanxin

2014-01-01

The ideal quantum gas dynamics as manifested by the semiclassical ellipsoidal-statistical (ES) equilibrium distribution derived in Wu et al. (Wu et al. 2012 Proc. R. Soc. A 468, 1799–1823 (doi:10.1098/rspa.2011.0673)) is numerically studied for particles of three statistics. This anisotropic ES equilibrium distribution was derived using the maximum entropy principle and conserves the mass, momentum and energy, but differs from the standard Fermi–Dirac or Bose–Einstein distribution. The present numerical method combines the discrete velocity (or momentum) ordinate method in momentum space and the high-resolution shock-capturing method in physical space. A decoding procedure to obtain the necessary parameters for determining the ES distribution is also devised. Computations of two-dimensional Riemann problems are presented, and various contours of the quantities unique to this ES model are illustrated. The main flow features, such as shock waves, expansion waves and slip lines and their complex nonlinear interactions, are depicted and found to be consistent with existing calculations for a classical gas. PMID:24399919

Development and validation of Prediction models for Risks of complications in Early-onset Pre-eclampsia (PREP): a prospective cohort study.

PubMed

Thangaratinam, Shakila; Allotey, John; Marlin, Nadine; Mol, Ben W; Von Dadelszen, Peter; Ganzevoort, Wessel; Akkermans, Joost; Ahmed, Asif; Daniels, Jane; Deeks, Jon; Ismail, Khaled; Barnard, Ann Marie; Dodds, Julie; Kerry, Sally; Moons, Carl; Riley, Richard D; Khan, Khalid S

2017-04-01

The prognosis of early-onset pre-eclampsia (before 34 weeks' gestation) is variable. Accurate prediction of complications is required to plan appropriate management in high-risk women. To develop and validate prediction models for outcomes in early-onset pre-eclampsia. Prospective cohort for model development, with validation in two external data sets. Model development: 53 obstetric units in the UK. Model transportability: PIERS (Pre-eclampsia Integrated Estimate of RiSk for mothers) and PETRA (Pre-Eclampsia TRial Amsterdam) studies. Pregnant women with early-onset pre-eclampsia. Nine hundred and forty-six women in the model development data set and 850 women (634 in PIERS, 216 in PETRA) in the transportability (external validation) data sets. The predictors were identified from systematic reviews of tests to predict complications in pre-eclampsia and were prioritised by Delphi survey. The primary outcome was the composite of adverse maternal outcomes established using Delphi surveys. The secondary outcome was the composite of fetal and neonatal complications. We developed two prediction models: a logistic regression model (PREP-L) to assess the overall risk of any maternal outcome until postnatal discharge and a survival analysis model (PREP-S) to obtain individual risk estimates at daily intervals from diagnosis until 34 weeks. Shrinkage was used to adjust for overoptimism of predictor effects. For internal validation (of the full models in the development data) and external validation (of the reduced models in the transportability data), we computed the ability of the models to discriminate between those with and without poor outcomes ( c -statistic), and the agreement between predicted and observed risk (calibration slope). The PREP-L model included maternal age, gestational age at diagnosis, medical history, systolic blood pressure, urine protein-to-creatinine ratio, platelet count, serum urea concentration, oxygen saturation, baseline treatment with antihypertensive drugs and administration of magnesium sulphate. The PREP-S model additionally included exaggerated tendon reflexes and serum alanine aminotransaminase and creatinine concentration. Both models showed good discrimination for maternal complications, with anoptimism-adjusted c -statistic of 0.82 [95% confidence interval (CI) 0.80 to 0.84] for PREP-L and 0.75 (95% CI 0.73 to 0.78) for the PREP-S model in the internal validation. External validation of the reduced PREP-L model showed good performance with a c -statistic of 0.81 (95% CI 0.77 to 0.85) in PIERS and 0.75 (95% CI 0.64 to 0.86) in PETRA cohorts for maternal complications, and calibrated well with slopes of 0.93 (95% CI 0.72 to 1.10) and 0.90 (95% CI 0.48 to 1.32), respectively. In the PIERS data set, the reduced PREP-S model had a c -statistic of 0.71 (95% CI 0.67 to 0.75) and a calibration slope of 0.67 (95% CI 0.56 to 0.79). Low gestational age at diagnosis, high urine protein-to-creatinine ratio, increased serum urea concentration, treatment with antihypertensive drugs, magnesium sulphate, abnormal uterine artery Doppler scan findings and estimated fetal weight below the 10th centile were associated with fetal complications. The PREP-L model provided individualised risk estimates in early-onset pre-eclampsia to plan management of high- or low-risk individuals. The PREP-S model has the potential to be used as a triage tool for risk assessment. The impacts of the model use on outcomes need further evaluation. Current Controlled Trials ISRCTN40384046. The National Institute for Health Research Health Technology Assessment programme.

Equilibrium Fluctuation Relations for Voltage Coupling in Membrane Proteins

PubMed Central

Kim, Ilsoo; Warshel, Arieh

2015-01-01

A general theoretical framework is developed to account for the effects of an external potential on the energetics of membrane proteins. The framework is based on the free energy relation between two (forward/backward) probability densities, which was recently generalized to non-equilibrium processes, culminating in the work-fluctuation theorem. Starting from the probability densities of the conformational states along the reaction coordinate of “voltage coupling”, we investigate several interconnected free energy relations between these two conformational states, considering voltage activation of ion channels. The free energy difference at zero membrane potential (i.e., between the two “non-equilibrium” conformational states) is shown to be equivalent to the free energy difference between the two “equilibrium” conformational states along the one-dimensional reaction coordinate of voltage coupling. Furthermore, the requirement that the application of linear response approximation to the free energy functions (free energies) of voltage coupling should satisfy the general free energy relations, yields a novel expression for the gating charge in terms of other experimentally measurable quantities. This connection is familiar in statistical mechanics, known as the equilibrium fluctuation-response relation. The theory is illustrated by considering the movement of a unit charge within the membrane under the influence of an external potential, using a coarse-graining (CG) model of membrane proteins, which includes the membrane, the electrolytes and the electrodes. The CG model yields Marcus–type voltage dependent free energy parabolas for the two conformational states, which allow for quantitative estimations of an equilibrium free energy difference, a free energy of barrier, and the voltage dependency of channel activation (Q-V curve) for the unit charge movement. In addition, our analysis offers a quantitative rationale for the correlation between the free energy landscapes (parabolas) and the Q-V curve, upon site-directed mutagenesis or drug binding. Taken together, by introducing the voltage coupling as a reaction coordinate of energy gab, the present theory offers a firm physical foundation from the equilibrium theory of statistical mechanics for the thermodynamic models of voltage activation in voltage-sensitive membrane proteins. This formulation also provides a powerful bridge between the CG model and the conventional macroscopic treatments, offering an intuitive and quantitative framework for a better understating of the structure-function correlations of voltage gating in ion channels as well as electrogenic phenomena in ion pumps and transporters. PMID:26290960

Nonlinear modelling of high-speed catenary based on analytical expressions of cable and truss elements

NASA Astrophysics Data System (ADS)

Song, Yang; Liu, Zhigang; Wang, Hongrui; Lu, Xiaobing; Zhang, Jing

2015-10-01

Due to the intrinsic nonlinear characteristics and complex structure of the high-speed catenary system, a modelling method is proposed based on the analytical expressions of nonlinear cable and truss elements. The calculation procedure for solving the initial equilibrium state is proposed based on the Newton-Raphson iteration method. The deformed configuration of the catenary system as well as the initial length of each wire can be calculated. Its accuracy and validity of computing the initial equilibrium state are verified by comparison with the separate model method, absolute nodal coordinate formulation and other methods in the previous literatures. Then, the proposed model is combined with a lumped pantograph model and a dynamic simulation procedure is proposed. The accuracy is guaranteed by the multiple iterative calculations in each time step. The dynamic performance of the proposed model is validated by comparison with EN 50318, the results of the finite element method software and SIEMENS simulation report, respectively. At last, the influence of the catenary design parameters (such as the reserved sag and pre-tension) on the dynamic performance is preliminarily analysed by using the proposed model.

Simultaneous data pre-processing and SVM classification model selection based on a parallel genetic algorithm applied to spectroscopic data of olive oils.

PubMed

Devos, Olivier; Downey, Gerard; Duponchel, Ludovic

2014-04-01

Classification is an important task in chemometrics. For several years now, support vector machines (SVMs) have proven to be powerful for infrared spectral data classification. However such methods require optimisation of parameters in order to control the risk of overfitting and the complexity of the boundary. Furthermore, it is established that the prediction ability of classification models can be improved using pre-processing in order to remove unwanted variance in the spectra. In this paper we propose a new methodology based on genetic algorithm (GA) for the simultaneous optimisation of SVM parameters and pre-processing (GENOPT-SVM). The method has been tested for the discrimination of the geographical origin of Italian olive oil (Ligurian and non-Ligurian) on the basis of near infrared (NIR) or mid infrared (FTIR) spectra. Different classification models (PLS-DA, SVM with mean centre data, GENOPT-SVM) have been tested and statistically compared using McNemar's statistical test. For the two datasets, SVM with optimised pre-processing give models with higher accuracy than the one obtained with PLS-DA on pre-processed data. In the case of the NIR dataset, most of this accuracy improvement (86.3% compared with 82.8% for PLS-DA) occurred using only a single pre-processing step. For the FTIR dataset, three optimised pre-processing steps are required to obtain SVM model with significant accuracy improvement (82.2%) compared to the one obtained with PLS-DA (78.6%). Furthermore, this study demonstrates that even SVM models have to be developed on the basis of well-corrected spectral data in order to obtain higher classification rates. Copyright © 2013 Elsevier Ltd. All rights reserved.

Selective gas capture via kinetic trapping

DOE PAGES

Kundu, Joyjit; Pascal, Tod; Prendergast, David; ...

2016-07-13

Conventional approaches to the capture of CO 2 by metal-organic frameworks focus on equilibrium conditions, and frameworks that contain little CO 2 in equilibrium are often rejected as carbon-capture materials. Here we use a statistical mechanical model, parameterized by quantum mechanical data, to suggest that metal-organic frameworks can be used to separate CO 2 from a typical flue gas mixture when used under nonequilibrium conditions. The origin of this selectivity is an emergent gas-separation mechanism that results from the acquisition by different gas types of different mobilities within a crowded framework. The resulting distribution of gas types within the frameworkmore » is in general spatially and dynamically heterogeneous. Our results suggest that relaxing the requirement of equilibrium can substantially increase the parameter space of conditions and materials for which selective gas capture can be effected.« less

Equilibrium statistical mechanics of self-consistent wave-particle system

NASA Astrophysics Data System (ADS)

Elskens, Yves

2005-10-01

The equilibrium distribution of N particles and M waves (e.g. Langmuir) is analysed in the weak-coupling limit for the self-consistent hamiltonian model H = ∑rpr^2 /(2m) + ∑jφjIj+ ɛ∑r,j(βj/ kj) (kjxr- θj) [1]. In the canonical ensemble, with temperature T and reservoir velocity v < jφj/kj, the wave intensities are almost independent and exponentially distributed, with expectation = kBT / (φj- kjv). These equilibrium predictions are in agreement with Monte Carlo samplings [2] and with direct simulations of the dynamics, indicating equivalence between canonical and microcanonical ensembles. [1] Y. Elskens and D.F. Escande, Microscopic dynamics of plasmas and chaos (IoP publishing, Bristol, 2003). [2] M-C. Firpo and F. Leyvraz, 30th EPS conf. contr. fusion and plasma phys., P-2.8 (2003).

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

NASA Astrophysics Data System (ADS)

Bina, C. R.

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

Statistical Mechanics of Coherent Ising Machine — The Case of Ferromagnetic and Finite-Loading Hopfield Models —

NASA Astrophysics Data System (ADS)

Aonishi, Toru; Mimura, Kazushi; Utsunomiya, Shoko; Okada, Masato; Yamamoto, Yoshihisa

2017-10-01

The coherent Ising machine (CIM) has attracted attention as one of the most effective Ising computing architectures for solving large scale optimization problems because of its scalability and high-speed computational ability. However, it is difficult to implement the Ising computation in the CIM because the theories and techniques of classical thermodynamic equilibrium Ising spin systems cannot be directly applied to the CIM. This means we have to adapt these theories and techniques to the CIM. Here we focus on a ferromagnetic model and a finite loading Hopfield model, which are canonical models sharing a common mathematical structure with almost all other Ising models. We derive macroscopic equations to capture nonequilibrium phase transitions in these models. The statistical mechanical methods developed here constitute a basis for constructing evaluation methods for other Ising computation models.

The Statistical Basis of Chemical Equilibria.

ERIC Educational Resources Information Center

Hauptmann, Siegfried; Menger, Eva

1978-01-01

Describes a machine which demonstrates the statistical bases of chemical equilibrium, and in doing so conveys insight into the connections among statistical mechanics, quantum mechanics, Maxwell Boltzmann statistics, statistical thermodynamics, and transition state theory. (GA)

Entropy Production and Fluctuation Theorems for Active Matter

NASA Astrophysics Data System (ADS)

Mandal, Dibyendu; Klymko, Katherine; DeWeese, Michael R.

2017-12-01

Active biological systems reside far from equilibrium, dissipating heat even in their steady state, thus requiring an extension of conventional equilibrium thermodynamics and statistical mechanics. In this Letter, we have extended the emerging framework of stochastic thermodynamics to active matter. In particular, for the active Ornstein-Uhlenbeck model, we have provided consistent definitions of thermodynamic quantities such as work, energy, heat, entropy, and entropy production at the level of single, stochastic trajectories and derived related fluctuation relations. We have developed a generalization of the Clausius inequality, which is valid even in the presence of the non-Hamiltonian dynamics underlying active matter systems. We have illustrated our results with explicit numerical studies.

Statistical Analysis of the Uncertainty in Pre-Flight Aerodynamic Database of a Hypersonic Vehicle

NASA Astrophysics Data System (ADS)

Huh, Lynn

The objective of the present research was to develop a new method to derive the aerodynamic coefficients and the associated uncertainties for flight vehicles via post- flight inertial navigation analysis using data from the inertial measurement unit. Statistical estimates of vehicle state and aerodynamic coefficients are derived using Monte Carlo simulation. Trajectory reconstruction using the inertial navigation system (INS) is a simple and well used method. However, deriving realistic uncertainties in the reconstructed state and any associated parameters is not so straight forward. Extended Kalman filters, batch minimum variance estimation and other approaches have been used. However, these methods generally depend on assumed physical models, assumed statistical distributions (usually Gaussian) or have convergence issues for non-linear problems. The approach here assumes no physical models, is applicable to any statistical distribution, and does not have any convergence issues. The new approach obtains the statistics directly from a sufficient number of Monte Carlo samples using only the generally well known gyro and accelerometer specifications and could be applied to the systems of non-linear form and non-Gaussian distribution. When redundant data are available, the set of Monte Carlo simulations are constrained to satisfy the redundant data within the uncertainties specified for the additional data. The proposed method was applied to validate the uncertainty in the pre-flight aerodynamic database of the X-43A Hyper-X research vehicle. In addition to gyro and acceleration data, the actual flight data include redundant measurements of position and velocity from the global positioning system (GPS). The criteria derived from the blend of the GPS and INS accuracy was used to select valid trajectories for statistical analysis. The aerodynamic coefficients were derived from the selected trajectories by either direct extraction method based on the equations in dynamics, or by the inquiry of the pre-flight aerodynamic database. After the application of the proposed method to the case of the X-43A Hyper-X research vehicle, it was found that 1) there were consistent differences in the aerodynamic coefficients from the pre-flight aerodynamic database and post-flight analysis, 2) the pre-flight estimation of the pitching moment coefficients was significantly different from the post-flight analysis, 3) the type of distribution of the states from the Monte Carlo simulation were affected by that of the perturbation parameters, 4) the uncertainties in the pre-flight model were overestimated, 5) the range where the aerodynamic coefficients from the pre-flight aerodynamic database and post-flight analysis are in closest agreement is between Mach *.* and *.* and more data points may be needed between Mach * and ** in the pre-flight aerodynamic database, 6) selection criterion for valid trajectories from the Monte Carlo simulations was mostly driven by the horizontal velocity error, 7) the selection criterion must be based on reasonable model to ensure the validity of the statistics from the proposed method, and 8) the results from the proposed method applied to the two different flights with the identical geometry and similar flight profile were consistent.

A Bayesian test for Hardy–Weinberg equilibrium of biallelic X-chromosomal markers

PubMed Central

Puig, X; Ginebra, J; Graffelman, J

2017-01-01

The X chromosome is a relatively large chromosome, harboring a lot of genetic information. Much of the statistical analysis of X-chromosomal information is complicated by the fact that males only have one copy. Recently, frequentist statistical tests for Hardy–Weinberg equilibrium have been proposed specifically for dealing with markers on the X chromosome. Bayesian test procedures for Hardy–Weinberg equilibrium for the autosomes have been described, but Bayesian work on the X chromosome in this context is lacking. This paper gives the first Bayesian approach for testing Hardy–Weinberg equilibrium with biallelic markers at the X chromosome. Marginal and joint posterior distributions for the inbreeding coefficient in females and the male to female allele frequency ratio are computed, and used for statistical inference. The paper gives a detailed account of the proposed Bayesian test, and illustrates it with data from the 1000 Genomes project. In that implementation, a novel approach to tackle multiple testing from a Bayesian perspective through posterior predictive checks is used. PMID:28900292

Computing Models of M-type Host Stars and their Panchromatic Spectral Output

NASA Astrophysics Data System (ADS)

Linsky, Jeffrey; Tilipman, Dennis; France, Kevin

2018-06-01

We have begun a program of computing state-of-the-art model atmospheres from the photospheres to the coronae of M stars that are the host stars of known exoplanets. For each model we are computing the emergent radiation at all wavelengths that are critical for assessingphotochemistry and mass-loss from exoplanet atmospheres. In particular, we are computing the stellar extreme ultraviolet radiation that drives hydrodynamic mass loss from exoplanet atmospheres and is essential for determing whether an exoplanet is habitable. The model atmospheres are computed with the SSRPM radiative transfer/statistical equilibrium code developed by Dr. Juan Fontenla. The code solves for the non-LTE statistical equilibrium populations of 18,538 levels of 52 atomic and ion species and computes the radiation from all species (435,986 spectral lines) and about 20,000,000 spectral lines of 20 diatomic species.The first model computed in this program was for the modestly active M1.5 V star GJ 832 by Fontenla et al. (ApJ 830, 152 (2016)). We will report on a preliminary model for the more active M5 V star GJ 876 and compare this model and its emergent spectrum with GJ 832. In the future, we will compute and intercompare semi-empirical models and spectra for all of the stars observed with the HST MUSCLES Treasury Survey, the Mega-MUSCLES Treasury Survey, and additional stars including Proxima Cen and Trappist-1.This multiyear theory program is supported by a grant from the Space Telescope Science Institute.

Far-from-Equilibrium Route to Superthermal Light in Bimodal Nanolasers

NASA Astrophysics Data System (ADS)

Marconi, Mathias; Javaloyes, Julien; Hamel, Philippe; Raineri, Fabrice; Levenson, Ariel; Yacomotti, Alejandro M.

2018-02-01

Microscale and nanoscale lasers inherently exhibit rich photon statistics due to complex light-matter interaction in a strong spontaneous emission noise background. It is well known that they may display superthermal fluctuations—photon superbunching—in specific situations due to either gain competition, leading to mode-switching instabilities, or carrier-carrier coupling in superradiant microcavities. Here we show a generic route to superbunching in bimodal nanolasers by preparing the system far from equilibrium through a parameter quench. We demonstrate, both theoretically and experimentally, that transient dynamics after a short-pump-pulse-induced quench leads to heavy-tailed superthermal statistics when projected onto the weak mode. We implement a simple experimental technique to access the probability density functions that further enables quantifying the distance from thermal equilibrium via the thermodynamic entropy. The universality of this mechanism relies on the far-from-equilibrium dynamical scenario, which can be mapped to a fast cooling process of a suspension of Brownian particles in a liquid. Our results open up new avenues to mold photon statistics in multimode optical systems and may constitute a test bed to investigate out-of-equilibrium thermodynamics using micro or nanocavity arrays.

VizieR Online Data Catalog: Supernova matter EOS (Buyukcizmeci+, 2014)

NASA Astrophysics Data System (ADS)

Buyukcizmeci, N.; Botvina, A. S.; Mishustin, I. N.

2017-03-01

The Statistical Model for Supernova Matter (SMSM) was developed in Botvina & Mishustin (2004, PhLB, 584, 233 ; 2010, NuPhA, 843, 98) as a direct generalization of the Statistical Multifragmentation Model (SMM; Bondorf et al. 1995, PhR, 257, 133). We treat supernova matter as a mixture of nuclear species, electrons, and photons in statistical equilibrium. The SMSM EOS tables cover the following ranges of control parameters: 1. Temperature: T = 0.2-25 MeV; for 35 T values. 2. Electron fraction Ye: 0.02-0.56; linear mesh of Ye = 0.02, giving 28 Ye values. It is equal to the total proton fraction Xp, due to charge neutrality. 3. Baryon number density fraction {rho}/{rho}0 = (10-8-0.32), giving 31 {rho}/{rho}0 values. (2 data files).

Generation of Strategies for Environmental Deception in Two-Player Normal-Form Games

DTIC Science & Technology

2015-06-18

found in the literature is pre- sented by Kohlberg and Mertens [23]. A stable equilibrium by their definition is an equi- librium in an extensive-form...the equilibrium in this state provides them with an increased payoff. While interesting, Kohlberg and Mertens’ defi- 13 nition of equilibrium...stability used by Kohlberg and Mertens. Arsham’s work focuses on determining the amount by which a mixed-strategy Nash equilibrium’s payoff values can

Viscoelastic effects on the actuation performance of a dielectric elastomer actuator under different equal, un-equal biaxial pre-stretches

NASA Astrophysics Data System (ADS)

Quang Tran, Danh; Li, Jin; Xuan, Fuzhen; Xiao, Ting

2018-06-01

Dielectric elastomers (DEs) are belonged to a group of polymers which cause a time-dependence deformation due to the effect of viscoelastic. In recent years, viscoelasticity has been accounted in the modeling in order to understand the complete electromechanical behavior of dielectric elastomer actuators (DEAs). In this paper, we investigate the actuation performance of a circular DEA under different equal, un-equal biaxial pre-stretches, based on a nonlinear rheological model. The theoretical results are validated by experiments, which verify the electromechanical constitutive equation of the DEs. The viscoelastic mechanical characteristic is analyzed by modeling simulation analysis and experimental to describe the influence of frequency, voltage, pre-stretch, and waveform on the actuation response of the actuator. Our study indicates that: The DEA with different equal or un-equal biaxial pre-stretches undergoes different actuation performance when subject to high voltage. Under an un-equal biaxial pre-stretch, the DEA deforms unequally and shows different deformation abilities in two directions. The relative creep strain behavior of the DEA due to the effect of viscoelasticity can be reduced by increasing pre-stretch ratio. Higher equal biaxial pre-stretch obtains larger deformation strain, improves actuation response time, and reduces the drifting of the equilibrium position in the dynamic response of the DEA when activated by step and period voltage, while increasing the frequency will inhibit the output stretch amplitude. The results in this paper can provide theoretical guidance and application reference for design and control of the viscoelastic DEAs.

The chromospheres of late-type stars. I - Eridani as a test case of multiline modelling

NASA Technical Reports Server (NTRS)

Thatcher, John D.; Robinson, Richard D.; Rees, David E.

1991-01-01

A new model of the lower chromosphere of the dwarf K2 star Epsilon Eridani is derived by matching flux profiles of the Ca IR triplet lines 8498 and 8542 A H-alpha and H-beta lines and the Na D lines (all observed simultaneously at the AAT), and the Ca II K line. The coupled non-LTE equations of statistical equilibrium and radiative transfer are solved under the constraint of hydrostatic equilibrium using the Carlsson (1986) code. Within the framework of the model, the Na D lines are an important photospheric diagnostic, and the Ca IR triplet lines can be used to locate the temperature minimum. The computed H-alpha and H-beta depths are highly sensitive constraints on the transition zone gradients and base pressures allowing us to derive a pressure at the base of the transition zone of 0.9 dyn/cm.

Developing Teachers' Reasoning about Comparing Distributions: A Cross-Institutional Effort

ERIC Educational Resources Information Center

Tran, Dung; Lee, Hollylynne; Doerr, Helen

2016-01-01

The research reported here uses a pre/post-test model and stimulated recall interviews to assess teachers' statistical reasoning about comparing distributions, when enrolled in a graduate-level statistics education course. We discuss key aspects of the course design aimed at improving teachers' learning and teaching of statistics, and the…

Ballistic and diffusive dynamics in a two-dimensional ideal gas of macroscopic chaotic Faraday waves.

PubMed

Welch, Kyle J; Hastings-Hauss, Isaac; Parthasarathy, Raghuveer; Corwin, Eric I

2014-04-01

We have constructed a macroscopic driven system of chaotic Faraday waves whose statistical mechanics, we find, are surprisingly simple, mimicking those of a thermal gas. We use real-time tracking of a single floating probe, energy equipartition, and the Stokes-Einstein relation to define and measure a pseudotemperature and diffusion constant and then self-consistently determine a coefficient of viscous friction for a test particle in this pseudothermal gas. Because of its simplicity, this system can serve as a model for direct experimental investigation of nonequilibrium statistical mechanics, much as the ideal gas epitomizes equilibrium statistical mechanics.

Statistical effects related to low numbers of reacting molecules analyzed for a reversible association reaction A + B = C in ideally dispersed systems: An apparent violation of the law of mass action

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

Szymanski, R., E-mail: rszymans@cbmm.lodz.pl; Sosnowski, S.; Maślanka, Ł.

2016-03-28

Theoretical analysis and computer simulations (Monte Carlo and numerical integration of differential equations) show that the statistical effect of a small number of reacting molecules depends on a way the molecules are distributed among the small volume nano-reactors (droplets in this study). A simple reversible association A + B = C was chosen as a model reaction, enabling to observe both thermodynamic (apparent equilibrium constant) and kinetic effects of a small number of reactant molecules. When substrates are distributed uniformly among droplets, all containing the same equal number of substrate molecules, the apparent equilibrium constant of the association is highermore » than the chemical one (observed in a macroscopic—large volume system). The average rate of the association, being initially independent of the numbers of molecules, becomes (at higher conversions) higher than that in a macroscopic system: the lower the number of substrate molecules in a droplet, the higher is the rate. This results in the correspondingly higher apparent equilibrium constant. A quite opposite behavior is observed when reactant molecules are distributed randomly among droplets: the apparent association rate and equilibrium constants are lower than those observed in large volume systems, being the lower, the lower is the average number of reacting molecules in a droplet. The random distribution of reactant molecules corresponds to ideal (equal sizes of droplets) dispersing of a reaction mixture. Our simulations have shown that when the equilibrated large volume system is dispersed, the resulting droplet system is already at equilibrium and no changes of proportions of droplets differing in reactant compositions can be observed upon prolongation of the reaction time.« less

Non-Equilibrium Properties from Equilibrium Free Energy Calculations

NASA Technical Reports Server (NTRS)

Pohorille, Andrew; Wilson, Michael A.

2012-01-01

Calculating free energy in computer simulations is of central importance in statistical mechanics of condensed media and its applications to chemistry and biology not only because it is the most comprehensive and informative quantity that characterizes the eqUilibrium state, but also because it often provides an efficient route to access dynamic and kinetic properties of a system. Most of applications of equilibrium free energy calculations to non-equilibrium processes rely on a description in which a molecule or an ion diffuses in the potential of mean force. In general case this description is a simplification, but it might be satisfactorily accurate in many instances of practical interest. This hypothesis has been tested in the example of the electrodiffusion equation . Conductance of model ion channels has been calculated directly through counting the number of ion crossing events observed during long molecular dynamics simulations and has been compared with the conductance obtained from solving the generalized Nernst-Plank equation. It has been shown that under relatively modest conditions the agreement between these two approaches is excellent, thus demonstrating the assumptions underlying the diffusion equation are fulfilled. Under these conditions the electrodiffusion equation provides an efficient approach to calculating the full voltage-current dependence routinely measured in electrophysiological experiments.

Conformal field theory out of equilibrium: a review

NASA Astrophysics Data System (ADS)

Bernard, Denis; Doyon, Benjamin

2016-06-01

We provide a pedagogical review of the main ideas and results in non-equilibrium conformal field theory and connected subjects. These concern the understanding of quantum transport and its statistics at and near critical points. Starting with phenomenological considerations, we explain the general framework, illustrated by the example of the Heisenberg quantum chain. We then introduce the main concepts underlying conformal field theory (CFT), the emergence of critical ballistic transport, and the CFT scattering construction of non-equilibrium steady states. Using this we review the theory for energy transport in homogeneous one-dimensional critical systems, including the complete description of its large deviations and the resulting (extended) fluctuation relations. We generalize some of these ideas to one-dimensional critical charge transport and to the presence of defects, as well as beyond one-dimensional criticality. We describe non-equilibrium transport in free-particle models, where connections are made with generalized Gibbs ensembles, and in higher-dimensional and non-integrable quantum field theories, where the use of the powerful hydrodynamic ideas for non-equilibrium steady states is explained. We finish with a list of open questions. The review does not assume any advanced prior knowledge of conformal field theory, large-deviation theory or hydrodynamics.

Modular reweighting software for statistical mechanical analysis of biased equilibrium data

NASA Astrophysics Data System (ADS)

Sindhikara, Daniel J.

2012-07-01

Here a simple, useful, modular approach and software suite designed for statistical reweighting and analysis of equilibrium ensembles is presented. Statistical reweighting is useful and sometimes necessary for analysis of equilibrium enhanced sampling methods, such as umbrella sampling or replica exchange, and also in experimental cases where biasing factors are explicitly known. Essentially, statistical reweighting allows extrapolation of data from one or more equilibrium ensembles to another. Here, the fundamental separable steps of statistical reweighting are broken up into modules - allowing for application to the general case and avoiding the black-box nature of some “all-inclusive” reweighting programs. Additionally, the programs included are, by-design, written with little dependencies. The compilers required are either pre-installed on most systems, or freely available for download with minimal trouble. Examples of the use of this suite applied to umbrella sampling and replica exchange molecular dynamics simulations will be shown along with advice on how to apply it in the general case. New version program summaryProgram title: Modular reweighting version 2 Catalogue identifier: AEJH_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJH_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 179 118 No. of bytes in distributed program, including test data, etc.: 8 518 178 Distribution format: tar.gz Programming language: C++, Python 2.6+, Perl 5+ Computer: Any Operating system: Any RAM: 50-500 MB Supplementary material: An updated version of the original manuscript (Comput. Phys. Commun. 182 (2011) 2227) is available Classification: 4.13 Catalogue identifier of previous version: AEJH_v1_0 Journal reference of previous version: Comput. Phys. Commun. 182 (2011) 2227 Does the new version supersede the previous version?: Yes Nature of problem: While equilibrium reweighting is ubiquitous, there are no public programs available to perform the reweighting in the general case. Further, specific programs often suffer from many library dependencies and numerical instability. Solution method: This package is written in a modular format that allows for easy applicability of reweighting in the general case. Modules are small, numerically stable, and require minimal libraries. Reasons for new version: Some minor bugs, some upgrades needed, error analysis added. analyzeweight.py/analyzeweight.py2 has been replaced by “multihist.py”. This new program performs all the functions of its predecessor while being versatile enough to handle other types of histograms and probability analysis. “bootstrap.py” was added. This script performs basic bootstrap resampling allowing for error analysis of data. “avg_dev_distribution.py” was added. This program computes the averages and standard deviations of multiple distributions, making error analysis (e.g. from bootstrap resampling) easier to visualize. WRE.cpp was slightly modified purely for cosmetic reasons. The manual was updated for clarity and to reflect version updates. Examples were removed from the manual in favor of online tutorials (packaged examples remain). Examples were updated to reflect the new format. An additional example is included to demonstrate error analysis. Running time: Preprocessing scripts 1-5 minutes, WHAM engine <1 minute, postprocess script ∼1-5 minutes.

The intermediate-age pre-cataclysmic variables SDSS J172406+562003 and RE J2013+4002

NASA Astrophysics Data System (ADS)

Shimansky, V. V.; Borisov, N. V.; Nurtdinova, D. N.; Mitrofanova, A. A.; Vlasyuk, V. V.; Spiridonova, O. I.

2012-06-01

We have analyzed the physical status of the pre-cataclysmic variables SDSSJ172406+562003 and RE J2013+4002, which have evolved after their common-envelope stage a time t = 106-107 years. Spectroscopy and photometry of these systems were performed with the 6-m and 1-m telescopes of the Special Astrophysical Observatory. We demonstrate that emission lines in the spectra were formed solely by the reflection of radiation emitted by the white dwarfs on the surfaces of their cool companions, under conditions close to local thermodynamic equilibrium. These effects are also responsible for most of the objects' photometric variability amplitude. However, comparing the light curves of SDSS 172406 from different epochs, we find aperiodic brightness variations, probably due to spottedness of the surface of the secondary. Jointly analyzing the spectra, radial-velocity curves, and light curves of the pre-cataclysmic variables and modeling the reflection effects, we have derived their fundamental parameters. We demonstrate that the secondaries in these systems are consistent with evolutionary models for main-sequence stars and do not have the luminosity excesses characteristic of cool stars in young pre-cataclysmic variables.

Towards a statistical mechanical theory of active fluids.

PubMed

Marini Bettolo Marconi, Umberto; Maggi, Claudio

2015-12-07

We present a stochastic description of a model of N mutually interacting active particles in the presence of external fields and characterize its steady state behavior in the absence of currents. To reproduce the effects of the experimentally observed persistence of the trajectories of the active particles we consider a Gaussian force having a non-vanishing correlation time τ, whose finiteness is a measure of the activity of the system. With these ingredients we show that it is possible to develop a statistical mechanical approach similar to the one employed in the study of equilibrium liquids and to obtain the explicit form of the many-particle distribution function by means of the multidimensional unified colored noise approximation. Such a distribution plays a role analogous to the Gibbs distribution in equilibrium statistical mechanics and provides complete information about the microscopic state of the system. From here we develop a method to determine the one- and two-particle distribution functions in the spirit of the Born-Green-Yvon (BGY) equations of equilibrium statistical mechanics. The resulting equations which contain extra-correlations induced by the activity allow us to determine the stationary density profiles in the presence of external fields, the pair correlations and the pressure of active fluids. In the low density regime we obtained the effective pair potential ϕ(r) acting between two isolated particles separated by a distance, r, showing the existence of an effective attraction between them induced by activity. Based on these results, in the second half of the paper we propose a mean field theory as an approach simpler than the BGY hierarchy and use it to derive a van der Waals expression of the equation of state.

Direct and Large Eddy Simulation of non-equilibrium wall-bounded turbulent flows

NASA Astrophysics Data System (ADS)

Park, Hee-Jun

2005-11-01

The performance of several existing SGS models in non-equilibrium wall-bounded turbulent flows is investigated through comparisons of LES and DNS. The test problem is a shear-driven three-dimensional turbulent channel flow at base Reτ˜210 established by impulsive motion of one of the channel walls in the spanwise direction with a spanwise velocity equal to 3/4 of the bulk mean velocity in the channel. The DNS and LES are performed using pseudo-spectral methods with resolutions of 128x128x129 and 32x64x65, respectively. The SGS models tested include the nonlinear Interactions Approximation model (NIA) [Haliloglu and Akhavan (2004)], the Dynamic Smagorinsky model (DSM) [Germano et al. (1991)], and the Dynamic Mixed Model (DMM) [Zang et al. (1993)]. The results show that NIA gives the best overall agreement with DNS. Both DMM and DSM over-predict the decay of the mean streamwise wall shear stress on the moving wall, while NIA gives results in close agreements with DNS. Similarly, NIA gives the best agreement with DNS in the prediction of the mean velocity, the higher-order turbulence statistics, and the lag angle between the mean shear and the turbulent shear stress. These results suggest that non-equilibrium wall-bounded turbulent flows can be accurately computed by LES with NIA as the SGS model.

Folding of a transcriptionally acting PreQ1 riboswitch

PubMed Central

Rieder, Ulrike; Kreutz, Christoph; Micura, Ronald

2010-01-01

7-Aminomethyl-7-deazaguanine (preQ1) sensitive mRNA domains belong to the smallest riboswitches known to date. Although recent efforts have revealed the three-dimensional architecture of the ligand–aptamer complex less is known about the molecular details of the ligand-induced response mechanism that modulates gene expression. We present an in vitro investigation on the ligand-induced folding process of the preQ1 responsive RNA element from Fusobacterium nucleatum using biophysical methods, including fluorescence and NMR spectroscopy of site-specifically labeled riboswitch variants. We provide evidence that the full-length riboswitch domain adopts two different coexisting stem-loop structures in the expression platform. Upon addition of preQ1, the equilibrium of the competing hairpins is significantly shifted. This system therefore, represents a finely tunable antiterminator/terminator interplay that impacts the in vivo cellular response mechanism. A model is presented how a riboswitch that provides no obvious overlap between aptamer and terminator stem-loop solves this communication problem by involving bistable sequence determinants. PMID:20534493

Stochastic and equilibrium pictures of the ultracold Fano-Feshbach-resonance molecular conversion rate

NASA Astrophysics Data System (ADS)

Yamakoshi, Tomotake; Watanabe, Shinichi; Zhang, Chen; Greene, Chris H.

2013-05-01

The ultracold molecular conversion rate occurring in an adiabatic ramp through a Fano-Feshbach resonance is studied and compared in two statistical models. One model, the so-called stochastic phase-space sampling (SPSS) [Hodby , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.94.120402 94, 120402 (2005)] evaluates the overlap of two atomic distributions in phase space by sampling atomic pairs according to a phase-space criterion. The other model, the chemical equilibrium theory (ChET) [Watabe and Nikuni, Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.77.013616 77, 013616 (2008)] considers atomic and molecular distributions in the limit of the chemical and thermal equilibrium. The present study applies SPSS and ChET to a prototypical system of K+K→ K2 in all the symmetry combinations, namely Fermi-Fermi, Bose-Bose, and Bose-Fermi cases. To examine implications of the phase-space criterion for SPSS, the behavior of molecular conversion is analyzed using four distinct geometrical constraints. Our comparison of the results of SPSS with those of ChET shows that while they appear similar in most situations, the two models give rise to rather dissimilar behaviors when the presence of a Bose-Einstein condensate strongly affects the molecule formation.

Effect of Na+ impregnated activated carbon on the adsorption of NH4(+)-N from aqueous solution.

PubMed

Shi, Mo; Wang, Zhengfang; Zheng, Zheng

2013-08-01

Two kinds of activated carbons modified by Na+ impregnation after pre-treatments involving oxidation by nitric acid or acidification by hydrochloric acid (denoted as AC/N-Na and AC/HCl-Na, respectively), were used as adsorbents to remove NH4(+)-N. The surface features of samples were investigated by BET, SEM, XRD and FT-IR. The adsorption experiments were conducted in equilibrium and kinetic conditions. Influencing factors such as initial solution pH and initial concentration were investigated. A possible mechanism was proposed. Results showed that optimal NH4(+)-N removal efficiency was achieved at a neutral pH condition for the modified ACs. The Langmuir isotherm adsorption equation provided a better fit than other models for the equilibrium study. The adsorption kinetics followed both the pseudo second-order kinetics model and intra-particle kinetic model. Chemical surface analysis indicated that Na+ ions form ionic bonds with available surface functional groups created by pre-treatment, especially oxidation by nitric acid, thus increasing the removal efficiency of the modified ACs for NH4(+)-N. Na(+)-impregnated ACs had a higher removal capability in removing NH4(+)-N than unmodified AC, possibly resulting from higher numbers of surface functional groups and better intra-particle diffusion. The good fit of Langmuir isotherm adsorption to the data indicated the presence of monolayer NH4(+)-N adsorption on the active homogenous sites within the adsorbents. The applicability of pseudo second-order and intra-particle kinetic models revealed the complex nature of the adsorption mechanism. The intra-particle diffusion model revealed that the adsorption process consisted not only of surface adsorption but also intra-particle diffusion.

Effect of dissolved organic matter on pre-equilibrium passive sampling: A predictive QSAR modeling study.

PubMed

Lin, Wei; Jiang, Ruifen; Shen, Yong; Xiong, Yaxin; Hu, Sizi; Xu, Jianqiao; Ouyang, Gangfeng

2018-04-13

Pre-equilibrium passive sampling is a simple and promising technique for studying sampling kinetics, which is crucial to determine the distribution, transfer and fate of hydrophobic organic compounds (HOCs) in environmental water and organisms. Environmental water samples contain complex matrices that complicate the traditional calibration process for obtaining the accurate rate constants. This study proposed a QSAR model to predict the sampling rate constants of HOCs (polycyclic aromatic hydrocarbons (PAHs), polychlorinated biphenyls (PCBs) and pesticides) in aqueous systems containing complex matrices. A homemade flow-through system was established to simulate an actual aqueous environment containing dissolved organic matter (DOM) i.e. humic acid (HA) and (2-Hydroxypropyl)-β-cyclodextrin (β-HPCD)), and to obtain the experimental rate constants. Then, a quantitative structure-activity relationship (QSAR) model using Genetic Algorithm-Multiple Linear Regression (GA-MLR) was found to correlate the experimental rate constants to the system state including physicochemical parameters of the HOCs and DOM which were calculated and selected as descriptors by Density Functional Theory (DFT) and Chem 3D. The experimental results showed that the rate constants significantly increased as the concentration of DOM increased, and the enhancement factors of 70-fold and 34-fold were observed for the HOCs in HA and β-HPCD, respectively. The established QSAR model was validated as credible (R Adj. 2 =0.862) and predictable (Q 2 =0.835) in estimating the rate constants of HOCs for complex aqueous sampling, and a probable mechanism was developed by comparison to the reported theoretical study. The present study established a QSAR model of passive sampling rate constants and calibrated the effect of DOM on the sampling kinetics. Copyright © 2018 Elsevier B.V. All rights reserved.

Long-ranged Fermi-Pasta-Ulam systems in thermal contact: Crossover from q-statistics to Boltzmann-Gibbs statistics

NASA Astrophysics Data System (ADS)

Bagchi, Debarshee; Tsallis, Constantino

2017-04-01

The relaxation to equilibrium of two long-range-interacting Fermi-Pasta-Ulam-like models (β type) in thermal contact is numerically studied. These systems, with different sizes and energy densities, are coupled to each other by a few thermal contacts which are short-range harmonic springs. By using the kinetic definition of temperature, we compute the time evolution of temperature and energy density of the two systems. Eventually, for some time t >teq, the temperature and energy density of the coupled system equilibrate to values consistent with standard Boltzmann-Gibbs thermostatistics. The equilibration time teq depends on the system size N as teq ∼Nγ where γ ≃ 1.8. We compute the velocity distribution P (v) of the oscillators of the two systems during the relaxation process. We find that P (v) is non-Gaussian and is remarkably close to a q-Gaussian distribution for all times before thermal equilibrium is reached. During the relaxation process we observe q > 1 while close to t =teq the value of q converges to unity and P (v) approaches a Gaussian. Thus the relaxation phenomenon in long-ranged systems connected by a thermal contact can be generically described as a crossover from q-statistics to Boltzmann-Gibbs statistics.

Detecting changes in dynamic and complex acoustic environments

PubMed Central

Boubenec, Yves; Lawlor, Jennifer; Górska, Urszula; Shamma, Shihab; Englitz, Bernhard

2017-01-01

Natural sounds such as wind or rain, are characterized by the statistical occurrence of their constituents. Despite their complexity, listeners readily detect changes in these contexts. We here address the neural basis of statistical decision-making using a combination of psychophysics, EEG and modelling. In a texture-based, change-detection paradigm, human performance and reaction times improved with longer pre-change exposure, consistent with improved estimation of baseline statistics. Change-locked and decision-related EEG responses were found in a centro-parietal scalp location, whose slope depended on change size, consistent with sensory evidence accumulation. The potential's amplitude scaled with the duration of pre-change exposure, suggesting a time-dependent decision threshold. Auditory cortex-related potentials showed no response to the change. A dual timescale, statistical estimation model accounted for subjects' performance. Furthermore, a decision-augmented auditory cortex model accounted for performance and reaction times, suggesting that the primary cortical representation requires little post-processing to enable change-detection in complex acoustic environments. DOI: http://dx.doi.org/10.7554/eLife.24910.001 PMID:28262095

Uncertainty Quantification of Equilibrium Climate Sensitivity in CCSM4

NASA Astrophysics Data System (ADS)

Covey, C. C.; Lucas, D. D.; Tannahill, J.; Klein, R.

2013-12-01

Uncertainty in the global mean equilibrium surface warming due to doubled atmospheric CO2, as computed by a "slab ocean" configuration of the Community Climate System Model version 4 (CCSM4), is quantified using 1,039 perturbed-input-parameter simulations. The slab ocean configuration reduces the model's e-folding time when approaching an equilibrium state to ~5 years. This time is much less than for the full ocean configuration, consistent with the shallow depth of the upper well-mixed layer of the ocean represented by the "slab." Adoption of the slab ocean configuration requires the assumption of preset values for the convergence of ocean heat transport beneath the upper well-mixed layer. A standard procedure for choosing these values maximizes agreement with the full ocean version's simulation of the present-day climate when input parameters assume their default values. For each new set of input parameter values, we computed the change in ocean heat transport implied by a "Phase 1" model run in which sea surface temperatures and sea ice concentrations were set equal to present-day values. The resulting total ocean heat transport (= standard value + change implied by Phase 1 run) was then input into "Phase 2" slab ocean runs with varying values of atmospheric CO2. Our uncertainty estimate is based on Latin Hypercube sampling over expert-provided uncertainty ranges of N = 36 adjustable parameters in the atmosphere (CAM4) and sea ice (CICE4) components of CCSM4. Two-dimensional projections of our sampling distribution for the N(N-1)/2 possible pairs of input parameters indicate full coverage of the N-dimensional parameter space, including edges. We used a machine learning-based support vector regression (SVR) statistical model to estimate the probability density function (PDF) of equilibrium warming. This fitting procedure produces a PDF that is qualitatively consistent with the raw histogram of our CCSM4 results. Most of the values from the SVR statistical model are within ~0.1 K of the raw results, well below the inter-decile range inferred below. Independent validation of the fit indicates residual errors that are distributed about zero with a standard deviation of 0.17 K. Analysis of variance shows that the equilibrium warming in CCSM4 is mainly linear in parameter changes. Thus, in accord with the Central Limit Theorem of statistics, the PDF of the warming is approximately Gaussian, i.e. symmetric about its mean value (3.0 K). Since SVR allows for highly nonlinear fits, the symmetry is not an artifact of the fitting procedure. The 10-90 percentile range of the PDF is 2.6-3.4 K, consistent with earlier estimates from CCSM4 but narrower than estimates from other models, which sometimes produce a high-temperature asymmetric tail in the PDF. This work was performed under auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344, and was funded by LLNL's Uncertainty Quantification Strategic Initiative (Laboratory Directed Research and Development Project 10-SI-013).

Energy spectrum of 208Pb(n,x) reactions

NASA Astrophysics Data System (ADS)

Tel, E.; Kavun, Y.; Özdoǧan, H.; Kaplan, A.

2018-02-01

Fission and fusion reactor technologies have been investigated since 1950's on the world. For reactor technology, fission and fusion reaction investigations are play important role for improve new generation technologies. Especially, neutron reaction studies have an important place in the development of nuclear materials. So neutron effects on materials should study as theoretically and experimentally for improve reactor design. For this reason, Nuclear reaction codes are very useful tools when experimental data are unavailable. For such circumstances scientists created many nuclear reaction codes such as ALICE/ASH, CEM95, PCROSS, TALYS, GEANT, FLUKA. In this study we used ALICE/ASH, PCROSS and CEM95 codes for energy spectrum calculation of outgoing particles from Pb bombardment by neutron. While Weisskopf-Ewing model has been used for the equilibrium process in the calculations, full exciton, hybrid and geometry dependent hybrid nuclear reaction models have been used for the pre-equilibrium process. The calculated results have been discussed and compared with the experimental data taken from EXFOR.

Biosorption of Cu(II) by powdered anaerobic granular sludge from aqueous medium.

PubMed

Zhou, Xu; Chen, Chuan; Wang, Aijie; Jiang, Guangming; Liu, Lihong; Xu, Xijun; Yuan, Ye; Lee, Duu-Jung; Ren, Nanqi

2013-01-01

Copper(II) biosorption processes by two pre-treated powdered anaerobic granular sludges (PAGS) (original sludges were methanogenic anaerobic granules and denitrifying sulfide removal (DSR) anaerobic granules) were investigated through batch tests. Factors affecting the biosorption process, such as pH, temperature and initial copper concentrations, were examined. Also, the physico-chemical characteristics of the anaerobic sludge were analyzed by Fourier transform infrared spectroscopy, scanning electron microscopy image, surface area and elemental analysis. A second-order kinetic model was applied to describe the biosorption process, and the model could fit the biosorption process. The Freundlich model was used for describing the adsorption equilibrium data and could fit the equilibrium data well. It was found that the methanogenic PAGS was more effective in Copper(II) biosorption process than the DSR PAGS, whose maximum biosorption capacity was 39.6% lower. The mechanisms of the biosorption capacities for different PAGS were discussed, and the conclusion suggested that the environment and biochemical reactions during the growth of biomass may have affected the structure of the PAGS. The methanogenic PAGS had larger specific surface area and more biosorption capacity than the DSR PAGS.

The Impact of Credit on Village Economies

PubMed Central

Kaboski, Joseph P.; Townsend, Robert M.

2011-01-01

This paper evaluates the short-term impact of Thailand’s ‘Million Baht Village Fund’program, among the largest scale government microfinance iniative in the world, using pre- and post-program panel data and quasi-experimental cross-village variation in credit-per-household. We find that the village funds have increased total short-term credit, consumption, agricultural investment, income growth (from business and labor), but decreased overall asset growth. We also find a positive impact on wages, an important general equilibrium effect. The findings are broadly consistent qualitatively with models of credit-constrained household behavior and models of intermediation and growth. PMID:22844546

Detection and characterization of nonspecific, sparsely-populated binding modes in the early stages of complexation

PubMed Central

Cardone, A.; Bornstein, A.; Pant, H. C.; Brady, M.; Sriram, R.; Hassan, S. A.

2015-01-01

A method is proposed to study protein-ligand binding in a system governed by specific and non-specific interactions. Strong associations lead to narrow distributions in the proteins configuration space; weak and ultra-weak associations lead instead to broader distributions, a manifestation of non-specific, sparsely-populated binding modes with multiple interfaces. The method is based on the notion that a discrete set of preferential first-encounter modes are metastable states from which stable (pre-relaxation) complexes at equilibrium evolve. The method can be used to explore alternative pathways of complexation with statistical significance and can be integrated into a general algorithm to study protein interaction networks. The method is applied to a peptide-protein complex. The peptide adopts several low-population conformers and binds in a variety of modes with a broad range of affinities. The system is thus well suited to analyze general features of binding, including conformational selection, multiplicity of binding modes, and nonspecific interactions, and to illustrate how the method can be applied to study these problems systematically. The equilibrium distributions can be used to generate biasing functions for simulations of multiprotein systems from which bulk thermodynamic quantities can be calculated. PMID:25782918

Validation of chemistry models employed in a particle simulation method

NASA Technical Reports Server (NTRS)

Haas, Brian L.; Mcdonald, Jeffrey D.

1991-01-01

The chemistry models employed in a statistical particle simulation method, as implemented in the Intel iPSC/860 multiprocessor computer, are validated and applied. Chemical relaxation of five-species air in these reservoirs involves 34 simultaneous dissociation, recombination, and atomic-exchange reactions. The reaction rates employed in the analytic solutions are obtained from Arrhenius experimental correlations as functions of temperature for adiabatic gas reservoirs in thermal equilibrium. Favorable agreement with the analytic solutions validates the simulation when applied to relaxation of O2 toward equilibrium in reservoirs dominated by dissociation and recombination, respectively, and when applied to relaxation of air in the temperature range 5000 to 30,000 K. A flow of O2 over a circular cylinder at high Mach number is simulated to demonstrate application of the method to multidimensional reactive flows.

Current Trends in Modeling Research for Turbulent Aerodynamic Flows

NASA Technical Reports Server (NTRS)

Gatski, Thomas B.; Rumsey, Christopher L.; Manceau, Remi

2007-01-01

The engineering tools of choice for the computation of practical engineering flows have begun to migrate from those based on the traditional Reynolds-averaged Navier-Stokes approach to methodologies capable, in theory if not in practice, of accurately predicting some instantaneous scales of motion in the flow. The migration has largely been driven by both the success of Reynolds-averaged methods over a wide variety of flows as well as the inherent limitations of the method itself. Practitioners, emboldened by their ability to predict a wide-variety of statistically steady, equilibrium turbulent flows, have now turned their attention to flow control and non-equilibrium flows, that is, separation control. This review gives some current priorities in traditional Reynolds-averaged modeling research as well as some methodologies being applied to a new class of turbulent flow control problems.

Controlling reactivity of nanoporous catalyst materials by tuning reaction product-pore interior interactions: Statistical mechanical modeling

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

Wang, Jing; Ackerman, David M.; Lin, Victor S.-Y.

2013-04-02

Statistical mechanical modeling is performed of a catalytic conversion reaction within a functionalized nanoporous material to assess the effect of varying the reaction product-pore interior interaction from attractive to repulsive. A strong enhancement in reactivity is observed not just due to the shift in reaction equilibrium towards completion but also due to enhanced transport within the pore resulting from reduced loading. The latter effect is strongest for highly restricted transport (single-file diffusion), and applies even for irreversible reactions. The analysis is performed utilizing a generalized hydrodynamic formulation of the reaction-diffusion equations which can reliably capture the complex interplay between reactionmore » and restricted transport.« less

A nonlinear dynamic age-structured model of e-commerce in spain: Stability analysis of the equilibrium by delay and stochastic perturbations

NASA Astrophysics Data System (ADS)

Burgos, C.; Cortés, J.-C.; Shaikhet, L.; Villanueva, R.-J.

2018-11-01

First, we propose a deterministic age-structured epidemiological model to study the diffusion of e-commerce in Spain. Afterwards, we determine the parameters (death, birth and growth rates) of the underlying demographic model as well as the parameters (transmission of the use of e-commerce rates) of the proposed epidemiological model that best fit real data retrieved from the Spanish National Statistical Institute. Motivated by the two following facts: first the dynamics of acquiring the use of a new technology as e-commerce is mainly driven by the feedback after interacting with our peers (family, friends, mates, mass media, etc.), hence having a certain delay, and second the inherent uncertainty of sampled real data and the social complexity of the phenomena under analysis, we introduce aftereffect and stochastic perturbations in the initial deterministic model. This leads to a delayed stochastic model for e-commerce. We then investigate sufficient conditions in order to guarantee the stability in probability of the equilibrium point of the dynamic e-commerce delayed stochastic model. Our theoretical findings are numerically illustrated using real data.

The non-equilibrium statistical mechanics of a simple geophysical fluid dynamics model

NASA Astrophysics Data System (ADS)

Verkley, Wim; Severijns, Camiel

2014-05-01

Lorenz [1] has devised a dynamical system that has proved to be very useful as a benchmark system in geophysical fluid dynamics. The system in its simplest form consists of a periodic array of variables that can be associated with an atmospheric field on a latitude circle. The system is driven by a constant forcing, is damped by linear friction and has a simple advection term that causes the model to behave chaotically if the forcing is large enough. Our aim is to predict the statistics of Lorenz' model on the basis of a given average value of its total energy - obtained from a numerical integration - and the assumption of statistical stationarity. Our method is the principle of maximum entropy [2] which in this case reads: the information entropy of the system's probability density function shall be maximal under the constraints of normalization, a given value of the average total energy and statistical stationarity. Statistical stationarity is incorporated approximately by using `stationarity constraints', i.e., by requiring that the average first and possibly higher-order time-derivatives of the energy are zero in the maximization of entropy. The analysis [3] reveals that, if the first stationarity constraint is used, the resulting probability density function rather accurately reproduces the statistics of the individual variables. If the second stationarity constraint is used as well, the correlations between the variables are also reproduced quite adequately. The method can be generalized straightforwardly and holds the promise of a viable non-equilibrium statistical mechanics of the forced-dissipative systems of geophysical fluid dynamics. [1] E.N. Lorenz, 1996: Predictability - A problem partly solved, in Proc. Seminar on Predictability (ECMWF, Reading, Berkshire, UK), Vol. 1, pp. 1-18. [2] E.T. Jaynes, 2003: Probability Theory - The Logic of Science (Cambridge University Press, Cambridge). [3] W.T.M. Verkley and C.A. Severijns, 2014: The maximum entropy principle applied to a dynamical system proposed by Lorenz, Eur. Phys. J. B, 87:7, http://dx.doi.org/10.1140/epjb/e2013-40681-2 (open access).

Fishery consequences of marine reserves: short-term pain for longer-term gain.

PubMed

Hopf, Jess K; Jones, Geoffrey P; Williamson, David H; Connolly, Sean R

2016-04-01

Marine reserves are often established in areas that support fisheries. Larval export from reserves is argued to help compensate for the loss of fishable habitat; however, previous modeling studies have focused on long-term equilibrium outcomes. We examined the transient consequences of reserve establishment for fished metapopulations, considering both a well-mixed larval pool and a spatially explicit model based on a coral trout (Plectropomus spp.) metapopulation. When fishing pressure was reallocated relative to the area protected, yields decreased initially, then recovered, and ultimately exceeded pre-reserve levels. However, recovery time was on the order of several years to decades. If fishing pressure intensified to maintain pre-reserve yields, reserves were sometimes unable to support the increased mortality and the metapopulation collapsed. This was more likely when reserves were small, or located peripherally within the metapopulation. Overall, reserves can achieve positive conservation and fishery benefits, but fisheries management complementary to reserve implementation is essential.

Long-range interacting systems in the unconstrained ensemble.

PubMed

Latella, Ivan; Pérez-Madrid, Agustín; Campa, Alessandro; Casetti, Lapo; Ruffo, Stefano

2017-01-01

Completely open systems can exchange heat, work, and matter with the environment. While energy, volume, and number of particles fluctuate under completely open conditions, the equilibrium states of the system, if they exist, can be specified using the temperature, pressure, and chemical potential as control parameters. The unconstrained ensemble is the statistical ensemble describing completely open systems and the replica energy is the appropriate free energy for these control parameters from which the thermodynamics must be derived. It turns out that macroscopic systems with short-range interactions cannot attain equilibrium configurations in the unconstrained ensemble, since temperature, pressure, and chemical potential cannot be taken as a set of independent variables in this case. In contrast, we show that systems with long-range interactions can reach states of thermodynamic equilibrium in the unconstrained ensemble. To illustrate this fact, we consider a modification of the Thirring model and compare the unconstrained ensemble with the canonical and grand-canonical ones: The more the ensemble is constrained by fixing the volume or number of particles, the larger the space of parameters defining the equilibrium configurations.

Space-time models based on random fields with local interactions

NASA Astrophysics Data System (ADS)

Hristopulos, Dionissios T.; Tsantili, Ivi C.

2016-08-01

The analysis of space-time data from complex, real-life phenomena requires the use of flexible and physically motivated covariance functions. In most cases, it is not possible to explicitly solve the equations of motion for the fields or the respective covariance functions. In the statistical literature, covariance functions are often based on mathematical constructions. In this paper, we propose deriving space-time covariance functions by solving “effective equations of motion”, which can be used as statistical representations of systems with diffusive behavior. In particular, we propose to formulate space-time covariance functions based on an equilibrium effective Hamiltonian using the linear response theory. The effective space-time dynamics is then generated by a stochastic perturbation around the equilibrium point of the classical field Hamiltonian leading to an associated Langevin equation. We employ a Hamiltonian which extends the classical Gaussian field theory by including a curvature term and leads to a diffusive Langevin equation. Finally, we derive new forms of space-time covariance functions.

A systematic investigation of the (α, 2nγ) reaction on medium-heavy nuclei

NASA Astrophysics Data System (ADS)

Fields, C. A.; De Boer, F. W. N.; Ristinen, R. A.; Smith, P. A.; Sugarbaker, E.

1982-03-01

Exclusive neutron spectra and angular distributions have been measured for 28-35 MeV (α, 2nγ) reactions on various nuclei in the 80 ≦ A ≦ 210 region. Pre-equilibrium processes dominate the 35 MeV (α, 2nγ) reaction mechanism in much of this region. Analysis of systematic variation in the neutron spectrum parameters shows that the reaction mechanism is strongly correlated with the target neutron excess parameter ( N- Z/ A. Analysis of the γ-decay of the entry states shows that well-defined incident angular momentum windows exist for the pre-etjuilibrium (α, 2nγ) reaction. These features are discussed in terms of various models for the reaction mechanism.

Multivariate space - time analysis of PRE-STORM precipitation

NASA Technical Reports Server (NTRS)

Polyak, Ilya; North, Gerald R.; Valdes, Juan B.

1994-01-01

This paper presents the methodologies and results of the multivariate modeling and two-dimensional spectral and correlation analysis of PRE-STORM rainfall gauge data. Estimated parameters of the models for the specific spatial averages clearly indicate the eastward and southeastward wave propagation of rainfall fluctuations. A relationship between the coefficients of the diffusion equation and the parameters of the stochastic model of rainfall fluctuations is derived that leads directly to the exclusive use of rainfall data to estimate advection speed (about 12 m/s) as well as other coefficients of the diffusion equation of the corresponding fields. The statistical methodology developed here can be used for confirmation of physical models by comparison of the corresponding second-moment statistics of the observed and simulated data, for generating multiple samples of any size, for solving the inverse problem of the hydrodynamic equations, and for application in some other areas of meteorological and climatological data analysis and modeling.

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.

The free energies of partially open coronal magnetic fields

NASA Technical Reports Server (NTRS)

Low, B. C.; Smith, D. F.

1993-01-01

A simple model of the low corona is examined in terms of a static polytropic atmosphere in equilibrium with a global magnetic field. The question posed is whether magnetostatic states with partially open magnetic fields may contain magnetic energies in excess of those in fully open magnetic fields. Based on the analysis presented here, it is concluded that the cross-field electric currents in the pre-eruption corona are a viable source of the bulk of the energies in a mass ejection and its associated flare.

On information, negentropy and H-theorem

NASA Astrophysics Data System (ADS)

Chakrabarti, C. G.; Sarker, N. G.

1983-09-01

The paper deals with the imprtance of the Kullback descrimination information in the statistical characterization of negentropy of non-equilibrium state and the irreversibility of a classical dynamical system. The theory based on the Kullback discrimination information as the H-function gives new insight into the interrelation between the concepts of coarse-graining and the principle of sufficiency leading to important statistical characterization of thermal equilibrium of a closed system.

Fixation, transient landscape, and diffusion dilemma in stochastic evolutionary game dynamics

NASA Astrophysics Data System (ADS)

Zhou, Da; Qian, Hong

2011-09-01

Agent-based stochastic models for finite populations have recently received much attention in the game theory of evolutionary dynamics. Both the ultimate fixation and the pre-fixation transient behavior are important to a full understanding of the dynamics. In this paper, we study the transient dynamics of the well-mixed Moran process through constructing a landscape function. It is shown that the landscape playing a central theoretical “device” that integrates several lines of inquiries: the stable behavior of the replicator dynamics, the long-time fixation, and continuous diffusion approximation associated with asymptotically large population. Several issues relating to the transient dynamics are discussed: (i) multiple time scales phenomenon associated with intra- and inter-attractoral dynamics; (ii) discontinuous transition in stochastically stationary process akin to Maxwell construction in equilibrium statistical physics; and (iii) the dilemma diffusion approximation facing as a continuous approximation of the discrete evolutionary dynamics. It is found that rare events with exponentially small probabilities, corresponding to the uphill movements and barrier crossing in the landscape with multiple wells that are made possible by strong nonlinear dynamics, plays an important role in understanding the origin of the complexity in evolutionary, nonlinear biological systems.

Maternal pre-pregnancy obesity and neuropsychological development in pre-school children: a prospective cohort study.

PubMed

Casas, Maribel; Forns, Joan; Martínez, David; Guxens, Mònica; Fernandez-Somoano, Ana; Ibarluzea, Jesus; Lertxundi, Nerea; Murcia, Mario; Rebagliato, Marisa; Tardon, Adonina; Sunyer, Jordi; Vrijheid, Martine

2017-10-01

BackgroundMaternal pre-pregnancy obesity may impair infant neuropsychological development, but it is unclear whether intrauterine or confounding factors drive this association.MethodsWe assessed whether maternal pre-pregnancy obesity was associated with neuropsychological development in 1,827 Spanish children. At 5 years, cognitive and psychomotor development was assessed using McCarthy Scales of Children's Abilities, attention deficit hyperactivity disorder (ADHD) symptoms using the Criteria of Diagnostic and Statistical Manual of Mental Disorders, and autism spectrum disorder symptoms using the Childhood Asperger Syndrome Test. Models were adjusted for sociodemographic factors and maternal intelligence quotient. We used paternal obesity as negative control exposure as it involves the same source of confounding than maternal obesity.ResultsThe percentage of obese mothers and fathers was 8% and 12%, respectively. In unadjusted models, children of obese mothers had lower scores than children of normal weight mothers in all McCarthy subscales. After adjustment, only the verbal subscale remained statistically significantly reduced (β: -2.8; 95% confidence interval: -5.3, -0.2). No associations were observed among obese fathers. Maternal and paternal obesity were associated with an increase in ADHD-related symptoms. Parental obesity was not associated with autism symptoms.ConclusionMaternal pre-pregnancy obesity was associated with a reduction in offspring verbal scores at pre-school age.

Theoretical study of gas hydrate decomposition kinetics--model development.

PubMed

Windmeier, Christoph; Oellrich, Lothar R

2013-10-10

In order to provide an estimate of the order of magnitude of intrinsic gas hydrate dissolution and dissociation kinetics, the "Consecutive Desorption and Melting Model" (CDM) is developed by applying only theoretical considerations. The process of gas hydrate decomposition is assumed to comprise two consecutive and repetitive quasi chemical reaction steps. These are desorption of the guest molecule followed by local solid body melting. The individual kinetic steps are modeled according to the "Statistical Rate Theory of Interfacial Transport" and the Wilson-Frenkel approach. All missing required model parameters are directly linked to geometric considerations and a thermodynamic gas hydrate equilibrium model.

Primed infusion with delayed equilibrium of Gd.DTPA for enhanced imaging of small pulmonary metastases.

PubMed

Kalber, Tammy L; Campbell-Washburn, Adrienne E; Siow, Bernard M; Sage, Elizabeth; Price, Anthony N; Ordidge, Katherine L; Walker-Samuel, Simon; Janes, Sam M; Lythgoe, Mark F

2013-01-01

To use primed infusions of the magnetic resonance imaging (MRI) contrast agent Gd.DTPA (Magnevist), to achieve an equilibrium between blood and tissue (eqMRI). This may increase tumor Gd concentrations as a novel cancer imaging methodology for the enhancement of small tumor nodules within the low signal-to-noise background of the lung. A primed infusion with a delay before equilibrium (eqMRI) of the Gd(III) chelator Gd.DTPA, via the intraperitoneal route, was used to evaluate gadolinium tumor enhancement as a function of a bolus injection, which is applied routinely in the clinic, compared to gadolinium maintained at equilibrium. A double gated (respiration and cardiac) spin-echo sequence at 9.4T was used to evaluate whole lungs pre contrast and then at 15 (representative of bolus enhancement), 25 and 35 minutes (representative of eqMRI). This was carried out in two lung metastasis models representative of high and low tumor cell seeding. Lungs containing discrete tumor nodes where inflation fixed and taken for haematoxylin and eosin staining as well as CD34 staining for correlation to MRI. We demonstrate that sustained Gd enhancement, afforded by Gd equilibrium, increases the detection of pulmonary metastases compared to bolus enhancement and those tumors which enhance at equilibrium are sub-millimetre in size (<0.7 mm(2)) with a similar morphology to early bronchoalveolar cell carcinomas. As Gd-chelates are routinely used in the clinic for detecting tumors by MRI, this methodology is readily transferable to the clinic and advances MRI as a methodology for the detection of small pulmonary tumors.

Random dopant fluctuations and statistical variability in n-channel junctionless FETs

NASA Astrophysics Data System (ADS)

Akhavan, N. D.; Umana-Membreno, G. A.; Gu, R.; Antoszewski, J.; Faraone, L.

2018-01-01

The influence of random dopant fluctuations on the statistical variability of the electrical characteristics of n-channel silicon junctionless nanowire transistor (JNT) has been studied using three dimensional quantum simulations based on the non-equilibrium Green’s function (NEGF) formalism. Average randomly distributed body doping densities of 2 × 1019, 6 × 1019 and 1 × 1020 cm-3 have been considered employing an atomistic model for JNTs with gate lengths of 5, 10 and 15 nm. We demonstrate that by properly adjusting the doping density in the JNT, a near ideal statistical variability and electrical performance can be achieved, which can pave the way for the continuation of scaling in silicon CMOS technology.

An application of statistical mechanics for representing equilibrium perimeter distributions of tropical convective clouds

NASA Astrophysics Data System (ADS)

Garrett, T. J.; Alva, S.; Glenn, I. B.; Krueger, S. K.

2015-12-01

There are two possible approaches for parameterizing sub-grid cloud dynamics in a coarser grid model. The most common is to use a fine scale model to explicitly resolve the mechanistic details of clouds to the best extent possible, and then to parameterize these behaviors cloud state for the coarser grid. A second is to invoke physical intuition and some very general theoretical principles from equilibrium statistical mechanics. This approach avoids any requirement to resolve time-dependent processes in order to arrive at a suitable solution. The second approach is widely used elsewhere in the atmospheric sciences: for example the Planck function for blackbody radiation is derived this way, where no mention is made of the complexities of modeling a large ensemble of time-dependent radiation-dipole interactions in order to obtain the "grid-scale" spectrum of thermal emission by the blackbody as a whole. We find that this statistical approach may be equally suitable for modeling convective clouds. Specifically, we make the physical argument that the dissipation of buoyant energy in convective clouds is done through mixing across a cloud perimeter. From thermodynamic reasoning, one might then anticipate that vertically stacked isentropic surfaces are characterized by a power law dlnN/dlnP = -1, where N(P) is the number clouds of perimeter P. In a Giga-LES simulation of convective clouds within a 100 km square domain we find that such a power law does appear to characterize simulated cloud perimeters along isentropes, provided a sufficient cloudy sample. The suggestion is that it may be possible to parameterize certain important aspects of cloud state without appealing to computationally expensive dynamic simulations.

Modelling the CO emission in southern Bok globules

NASA Astrophysics Data System (ADS)

Cecchi-Pestellini, Cesare; Casu, Silvia; Scappini, Flavio

2001-10-01

The analysis of the sample of southern globules investigated by Scappini et al. in the CO (4-3) transition has been extended using a statistical equilibrium-radiative transfer model and making use of the results of Bourke et al. and Henning & Launardt for those globules which are in common among these samples. CO column densities and excitation temperatures have been calculated and the results compared with a chemical model representative of the chemistry of a spherical dark cloud. In a number of cases the gas kinetic temperatures have been constrained.

Sample selection and spatial models of housing price indexes, and, A disequilibrium analysis of the U.S. gasoline market using panel data

NASA Astrophysics Data System (ADS)

Hu, Haixin

This dissertation consists of two parts. The first part studies the sample selection and spatial models of housing price index using transaction data on detached single-family houses of two California metropolitan areas from 1990 through 2008. House prices are often spatially correlated due to shared amenities, or when the properties are viewed as close substitutes in a housing submarket. There have been many studies that address spatial correlation in the context of housing markets. However, none has used spatial models to construct housing price indexes at zip code level for the entire time period analyzed in this dissertation to the best of my knowledge. In this paper, I study a first-order autoregressive spatial model with four different weighing matrix schemes. Four sets of housing price indexes are constructed accordingly. Gatzlaff and Haurin (1997, 1998) study the sample selection problem in housing index by using Heckman's two-step method. This method, however, is generally inefficient and can cause multicollinearity problem. Also, it requires data on unsold houses in order to carry out the first-step probit regression. Maximum likelihood (ML) method can be used to estimate a truncated incidental model which allows one to correct for sample selection based on transaction data only. However, convergence problem is very prevalent in practice. In this paper I adopt Lewbel's (2007) sample selection correction method which does not require one to model or estimate the selection model, except for some very general assumptions. I then extend this method to correct for spatial correlation. In the second part, I analyze the U.S. gasoline market with a disequilibrium model that allows lagged-latent variables, endogenous prices, and panel data with fixed effects. Most existing studies (see the survey of Espey, 1998, Energy Economics) of the gasoline market assume equilibrium. In practice, however, prices do not always adjust fast enough to clear the market. Equilibrium assumptions greatly simplify statistical inference, but are very restrictive and can produce conflicting estimates. For example, econometric models of markets that assume equilibrium often produce more elastic demand price elasticity than their disequilibrium counterparts (Holt and Johnson, 1989, Review of Economics and Statistics, Oczkowski, 1998, Economics Letters). The few studies that allow disequilibrium, however, have been limited to macroeconomic time-series data without lagged-latent variables. While time series data allows one to investigate national trends, it cannot be used to identify and analyze regional differences and the role of local markets. Exclusion of the lagged-latent variables is also undesirable because such variables capture adjustment costs and inter-temporal spillovers. Simulation methods offer tractable solutions to dynamic and panel data disequilibrium models (Lee, 1997, Journal of Econometrics), but assume normally distributed errors. This paper compares estimates of price/income elasticity and excess supply/demand across time periods, regions, and model specifications, using both equilibrium and disequilibrium methods. In the equilibrium model, I compare the within group estimator with Anderson and Hsiao's first-difference 2SLS estimator. In the disequilibrium model, I extend Amemiya's 2SLS by using Newey's efficient estimator with optimal instruments.

A statistical mechanics approach to computing rare transitions in multi-stable turbulent geophysical flows

NASA Astrophysics Data System (ADS)

Laurie, J.; Bouchet, F.

2012-04-01

Many turbulent flows undergo sporadic random transitions, after long periods of apparent statistical stationarity. For instance, paths of the Kuroshio [1], the Earth's magnetic field reversal, atmospheric flows [2], MHD experiments [3], 2D turbulence experiments [4,5], 3D flows [6] show this kind of behavior. The understanding of this phenomena is extremely difficult due to the complexity, the large number of degrees of freedom, and the non-equilibrium nature of these turbulent flows. It is however a key issue for many geophysical problems. A straightforward study of these transitions, through a direct numerical simulation of the governing equations, is nearly always impracticable. This is mainly a complexity problem, due to the large number of degrees of freedom involved for genuine turbulent flows, and the extremely long time between two transitions. In this talk, we consider two-dimensional and geostrophic turbulent models, with stochastic forces. We consider regimes where two or more attractors coexist. As an alternative to direct numerical simulation, we propose a non-equilibrium statistical mechanics approach to the computation of this phenomenon. Our strategy is based on large deviation theory [7], derived from a path integral representation of the stochastic process. Among the trajectories connecting two non-equilibrium attractors, we determine the most probable one. Moreover, we also determine the transition rates, and in which cases this most probable trajectory is a typical one. Interestingly, we prove that in the class of models we consider, a mechanism exists for diffusion over sets of connected attractors. For the type of stochastic forces that allows this diffusion, the transition between attractors is not a rare event. It is then very difficult to characterize the flow as bistable. However for another class of stochastic forces, this diffusion mechanism is prevented, and genuine bistability or multi-stability is observed. We discuss how these results are probably connected to the long debated existence of multi-stability in the atmosphere and oceans.

Saturated and unsaturated salt transport in peat from a constructed fen

NASA Astrophysics Data System (ADS)

Simhayov, Reuven B.; Weber, Tobias K. D.; Price, Jonathan S.

2018-02-01

The underlying processes governing solute transport in peat from an experimentally constructed fen peatland were analyzed by performing saturated and unsaturated solute breakthrough experiments using Na+ and Cl- as reactive and non-reactive solutes, respectively. We tested the performance of three solute transport models, including the classical equilibrium convection-dispersion equation (CDE), a chemical non-equilibrium one-site adsorption model (OSA) and a model to account for physical non-equilibrium, the mobile-immobile (MIM) phases. The selection was motivated by the fact that the applicability of the MIM in peat soils finds a wide consensus. However, results from inverse modeling and a robust statistical evaluation of this peat provide evidence that the measured breakthrough of the conservative tracer, Cl-, could be simulated well using the CDE. Furthermore, the very high Damköhler number (which approaches infinity) suggests instantaneous equilibration between the mobile and immobile phases underscoring the redundancy of the MIM approach for this particular peat. Scanning electron microscope images of the peat show the typical multi-pore size distribution structures have been homogenized sufficiently by decomposition, such that physical non-equilibrium solute transport no longer governs the transport process. This result is corroborated by the fact the soil hydraulic properties were adequately described using a unimodal van Genuchten-Mualem model between saturation and a pressure head of ˜ -1000 cm of water. Hence, MIM was not the most suitable choice, and the long tailing of the Na+ breakthrough curve was caused by chemical non-equilibrium. Successful description was possible using the OSA model. To test our results for the unsaturated case, we conducted an unsaturated steady-state evaporation experiment to drive Na+ and Cl- transport. Using the parameterized transport models from the saturated experiments, we could numerically simulate the unsaturated transport using Hydrus-1-D. The simulation showed a good prediction of observed values, confirming the suitability of the parameters for use in a slightly unsaturated transport simulation. The findings improve the understanding of solute redistribution in the constructed fen and imply that MIM should not be automatically assumed for solute transport in peat but rather should be evidence based.

Gauge invariant lattice quantum field theory: Implications for statistical properties of high frequency financial markets

NASA Astrophysics Data System (ADS)

Dupoyet, B.; Fiebig, H. R.; Musgrove, D. P.

2010-01-01

We report on initial studies of a quantum field theory defined on a lattice with multi-ladder geometry and the dilation group as a local gauge symmetry. The model is relevant in the cross-disciplinary area of econophysics. A corresponding proposal by Ilinski aimed at gauge modeling in non-equilibrium pricing is implemented in a numerical simulation. We arrive at a probability distribution of relative gains which matches the high frequency historical data of the NASDAQ stock exchange index.

Single molecule RNA folding studied with optical trapping

NASA Astrophysics Data System (ADS)

Vieregg, Jeffrey Robert

The RNA folding problem (predicting the equilibrium structure and folding pathway of an RNA molecule from its sequence) is one of the classic problems of biophysics. Recent discoveries of many new functions for RNA have increased its importance, and new instrumental techniques have provided new ways to characterize molecular behavior. In particular, optical trapping (optical tweezers) allows controlled mechanical force to be applied to single RNA molecules while their end-to-end extension is monitored in real time. This enables characterization of RNA folding dynamics at a level unreachable by traditional bulk methods. Furthermore, recent advances in statistical mechanics make it possible to recover equilibrium quantities such as free energy from reactions which occur away from equilibrium. This dissertation describes the application of optical trapping and non-equilibrium statistical mechanics to quantitatively characterize folding of RNA secondary structures. By measuring the folding free energy of several specially designed hairpins in solutions containing various amounts of sodium and potassium, we were able to determine that RNA secondary structure thermodynamics depends not only on monovalent cation concentration but also surprisingly, on species. We also investigated the temperature dependence of hairpin folding thermodynamics and kinetics, which provided a direct measurement of enthalpy and entropy for RNA folding at physiological temperatures. We found that the folding pathway was quite sensitive to both salt and temperature, as measured by the folding success rate of a biologically important hairpin from the HIV-1 viral genome. Finally, I discuss modeling of force-induced RNA folding and unfolding, as well as a series of efforts which have dramatically improved the performance of our optical trapping instrument.

Non-Extensive Statistical Analysis of Magnetic Field and SEPs during the March 2012 ICME event, using a multi-spacecraft approach

NASA Astrophysics Data System (ADS)

Pavlos, George; Malandraki, Olga; Pavlos, Evgenios; Iliopoulos, Aggelos; Karakatsanis, Leonidas

2017-04-01

As the solar plasma lives far from equilibrium it is an excellent laboratory for testing non-equilibrium statistical mechanics. In this study, we present the highlights of Tsallis non-extensive statistical mechanics as concerns their applications at solar plasma dynamics, especially at solar wind phenomena and magnetosphere. In this study we present some new and significant results concerning the dynamics of interplanetary coronal mass ejections (ICMEs) observed in the near Earth at L1 solar wind environment, as well as its effect in Earth's magnetosphere. The results are referred to Tsallis non-extensive statistics and in particular to the estimation of Tsallis q-triplet, (qstat, qsen, qrel) of SEPs time series observed at the interplanetary space and magnetic field time series of the ICME observed at the Earth resulting from the solar eruptive activity on March 7, 2012 at the Sun. For the magnetic field, we used a multi-spacecraft approach based on data experiments from ACE, CLUSTER 4, THEMIS-E and THEMIS-C spacecraft. For the data analysis different time periods were considered, sorted as "quiet", "shock" and "aftershock", while different space domains such as the Interplanetary space (near Earth at L1 and upstream of the Earth's bowshock), the Earth's magnetosheath and magnetotail, were also taken into account. Our results reveal significant differences in statistical and dynamical features, indicating important variations of the SEPs profile in time, and magnetic field dynamics both in time and space domains during the shock event, in terms of rate of entropy production, relaxation dynamics and non-equilibrium meta-stable stationary states. So far, Tsallis non-extensive statistical theory and Tsallis extension of the Boltzmann-Gibbs entropy principle to the q-entropy entropy principle (Tsallis, 1988, 2009) reveal strong universality character concerning non-equilibrium dynamics (Pavlos et al. 2012a,b, 2014, 2015, 2016; Karakatsanis et al. 2013). Tsallis q-entropy principle can explain the emergence of a series of new and significant physical characteristics in distributed systems as well as in space plasmas. Such characteristics are: non-Gaussian statistics and anomalous diffusion processes, strange and fractional dynamics, multifractal, percolating and intermittent turbulence structures, multiscale and long spatio-temporal correlations, fractional acceleration and Non-Equilibrium Stationary States (NESS) or non-equilibrium self-organization process and non-equilibrium phase transition and topological phase transition processes according to Zelenyi and Milovanov (2004). In this direction, our results reveal clearly strong self-organization and development of macroscopic ordering of plasma system related to strengthen of non-extensivity, multifractality and intermittency everywhere in the space plasmas region during the CME event. Acknowledgements: This project has received funding form the European Union's Horizon 2020 research and innovation program under grant agreement No 637324.

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

NASA Astrophysics Data System (ADS)

Keys, Aaron

2013-03-01

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

Capturing the Interaction Potential of Amyloidogenic Proteins

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

Javid, Nadeem; Vogtt, Karsten; Winter, Roland

2007-07-13

Experimentally derived static structure factors obtained for the aggregation-prone protein insulin were analyzed with a statistical mechanical model based on the Derjaguin-Landau-Verwey-Overbeek potential. The data reveal that the protein self-assembles into equilibrium clusters already at low concentrations. Furthermore, striking differences regarding interaction forces between aggregation-prone proteins such as insulin in the preaggregated regime and natively stable globular proteins are found.

Isotherms for Water Adsorption on Molecular Sieve 3A: Influence of Cation Composition

DOE PAGES

Lin, Ronghong; Ladshaw, Austin; Nan, Yue; ...

2015-06-16

This study is part of our continuing efforts to address engineering issues related to the removal of tritiated water from off-gases produced in used nuclear fuel reprocessing facilities. In the current study, adsorption equilibrium of water on molecular sieve 3A beads was investigated. Adsorption isotherms for water on the UOP molecular sieve 3A were measured by a continuous-flow adsorption system at 298, 313, 333, and 353 K. Experimental data collected were analyzed by the Generalized Statistical Thermodynamic Adsorption (GSTA) isotherm model. The K +/Na + molar ratio of this particular type of molecular sieve 3A was ~4:6. Our results showedmore » that the GSTA isotherm model worked very well to describe the equilibrium behavior of water adsorption on molecular sieve 3A. The optimum number of parameters for the current experimental data was determined to be a set of four equilibrium parameters. This result suggests that the adsorbent crystals contain four energetically distinct adsorption sites. In addition, it was found that water adsorption on molecular sieve 3A follows a three-stage adsorption process. This three-stage adsorption process confirmed different water adsorption sites in molecular sieve crystals. In addition, the second adsorption stage is significantly affected by the K +/Na + molar ratio. In this stage, the equilibrium adsorption capacity at a given water vapor pressure increases as the K +/Na + molar ratio increases.« less

A New Methodology for Open Pit Slope Design in Karst-Prone Ground Conditions Based on Integrated Stochastic-Limit Equilibrium Analysis

NASA Astrophysics Data System (ADS)

Zhang, Ke; Cao, Ping; Ma, Guowei; Fan, Wenchen; Meng, Jingjing; Li, Kaihui

2016-07-01

Using the Chengmenshan Copper Mine as a case study, a new methodology for open pit slope design in karst-prone ground conditions is presented based on integrated stochastic-limit equilibrium analysis. The numerical modeling and optimization design procedure contain a collection of drill core data, karst cave stochastic model generation, SLIDE simulation and bisection method optimization. Borehole investigations are performed, and the statistical result shows that the length of the karst cave fits a negative exponential distribution model, but the length of carbonatite does not exactly follow any standard distribution. The inverse transform method and acceptance-rejection method are used to reproduce the length of the karst cave and carbonatite, respectively. A code for karst cave stochastic model generation, named KCSMG, is developed. The stability of the rock slope with the karst cave stochastic model is analyzed by combining the KCSMG code and the SLIDE program. This approach is then applied to study the effect of the karst cave on the stability of the open pit slope, and a procedure to optimize the open pit slope angle is presented.

Collective Behaviors in Spatially Extended Systems with Local Interactions and Synchronous Updating

NASA Astrophysics Data System (ADS)

ChatÉ, H.; Manneville, P.

1992-01-01

Assessing the extent to which dynamical systems with many degrees of freedom can be described within a thermodynamics formalism is a problem that currently attracts much attention. In this context, synchronously updated regular lattices of identical, chaotic elements with local interactions are promising models for which statistical mechanics may be hoped to provide some insights. This article presents a large class of cellular automata rules and coupled map lattices of the above type in space dimensions d = 2 to 6.Such simple models can be approached by a mean-field approximation which usually reduces the dynamics to that of a map governing the evolution of some extensive density. While this approximation is exact in the d = infty limit, where macroscopic variables must display the time-dependent behavior of the mean-field map, basic intuition from equilibrium statistical mechanics rules out any such behavior in a low-dimensional systems, since it would involve the collective motion of locally disordered elements.The models studied are chosen to be as close as possible to mean-field conditions, i.e., rather high space dimension, large connectivity, and equal-weight coupling between sites. While the mean-field evolution is never observed, a new type of non-trivial collective behavior is found, at odds with the predictions of equilibrium statistical mechanics. Both in the cellular automata models and in the coupled map lattices, macroscopic variables frequently display a non-transient, time-dependent, low-dimensional dynamics emerging out of local disorder. Striking examples are period 3 cycles in two-state cellular automata and a Hopf bifurcation for a d = 5 lattice of coupled logistic maps. An extensive account of the phenomenology is given, including a catalog of behaviors, classification tables for the celular automata rules, and bifurcation diagrams for the coupled map lattices.The observed underlying dynamics is accompanied by an intrinsic quasi-Gaussian noise (stemming from the local disorder) which disappears in the infinite-size limit. The collective behaviors constitute a robust phenomenon, resisting external noise, small changes in the local dynamics, and modifications of the initial and boundary conditions. Synchronous updating, high space dimension and the regularity of connections are shown to be crucial ingredients in the subtle build-up of correlations giving rise to the collective motion. The discussion stresses the need for a theoretical understanding that neither equilibrium statistical mechanics nor higher-order mean-field approximations are able to provide.

Statistical physics studies of multilayer adsorption isotherm in food materials and pore size distribution

NASA Astrophysics Data System (ADS)

Aouaini, F.; Knani, S.; Ben Yahia, M.; Ben Lamine, A.

2015-08-01

Water sorption isotherms of foodstuffs are very important in different areas of food science engineering such as for design, modeling and optimization of many processes. The equilibrium moisture content is an important parameter in models used to predict changes in the moisture content of a product during storage. A formulation of multilayer model with two energy levels was based on statistical physics and theoretical considerations. Thanks to the grand canonical ensemble in statistical physics. Some physicochemical parameters related to the adsorption process were introduced in the analytical model expression. The data tabulated in literature of water adsorption at different temperatures on: chickpea seeds, lentil seeds, potato and on green peppers were described applying the most popular models applied in food science. We also extend the study to the newest proposed model. It is concluded that among studied models the proposed model seems to be the best for description of data in the whole range of relative humidity. By using our model, we were able to determine the thermodynamic functions. The measurement of desorption isotherms, in particular a gas over a solid porous, allows access to the distribution of pore size PSD.

Non-equilibrium thermionic electron emission for metals at high temperatures

NASA Astrophysics Data System (ADS)

Domenech-Garret, J. L.; Tierno, S. P.; Conde, L.

2015-08-01

Stationary thermionic electron emission currents from heated metals are compared against an analytical expression derived using a non-equilibrium quantum kappa energy distribution for the electrons. The latter depends on the temperature decreasing parameter κ ( T ) , which decreases with increasing temperature and can be estimated from raw experimental data and characterizes the departure of the electron energy spectrum from equilibrium Fermi-Dirac statistics. The calculations accurately predict the measured thermionic emission currents for both high and moderate temperature ranges. The Richardson-Dushman law governs electron emission for large values of kappa or equivalently, moderate metal temperatures. The high energy tail in the electron energy distribution function that develops at higher temperatures or lower kappa values increases the emission currents well over the predictions of the classical expression. This also permits the quantitative estimation of the departure of the metal electrons from the equilibrium Fermi-Dirac statistics.

Utilization of powdered waste sludge (PWS) for removal of textile dyestuffs from wastewater by adsorption.

PubMed

Ozmihci, Serpil; Kargi, Fikret

2006-11-01

Acid pre-treated powdered waste sludge (PWS) was used for removal of textile dyestuffs from aqueous medium by adsorption as an alternative to the use of powdered activated carbon (PAC). The rate and extent of dysetuff removals were determined for four different dyestuffs at different PWS concentrations varying between 1 and 6 gl(-1). Biosorbed dyestuff concentrations at equilibrium decreased with increasing PWS concentration for all dyestuffs tested. PWS was more effective for adsorption of Remazol red RR and Chrisofonia direct yellow 12 as compared to the other dyestuffs tested. More than 80% percent dyestuff removal was obtained for all dyestuffs at PWS concentrations above 4 gl(-1) after 6h of incubation. Similar to percent dyestuff removal, the rate of adsorption was maximum at a PWS concentration of 4 gl(-1). Kinetics of adsorption of dyestuffs was investigated by using the first- and second-order kinetic models and the kinetic constants were determined. Second-order kinetics was found to fit the experimental data better than the first-order model for all dyestuffs tested. Adsorption isotherms were established for all dyestuffs used and the isotherm constants were determined by using the experimental data. Langmuir and the generalized adsorption isotherms were found to be more suitable than the Freundlich isotherm for correlation of equilibrium adsorption data. Acid pre-treated PWS was proven to be an effective adsorbent for dyestuff removal as compared to the other adsorbents reported in literature studies.

Statistical mechanics of simple models of protein folding and design.

PubMed Central

Pande, V S; Grosberg, A Y; Tanaka, T

1997-01-01

It is now believed that the primary equilibrium aspects of simple models of protein folding are understood theoretically. However, current theories often resort to rather heavy mathematics to overcome some technical difficulties inherent in the problem or start from a phenomenological model. To this end, we take a new approach in this pedagogical review of the statistical mechanics of protein folding. The benefit of our approach is a drastic mathematical simplification of the theory, without resort to any new approximations or phenomenological prescriptions. Indeed, the results we obtain agree precisely with previous calculations. Because of this simplification, we are able to present here a thorough and self contained treatment of the problem. Topics discussed include the statistical mechanics of the random energy model (REM), tests of the validity of REM as a model for heteropolymer freezing, freezing transition of random sequences, phase diagram of designed ("minimally frustrated") sequences, and the degree to which errors in the interactions employed in simulations of either folding and design can still lead to correct folding behavior. Images FIGURE 2 FIGURE 3 FIGURE 4 FIGURE 6 PMID:9414231

Gyrofluid modeling and phenomenology of low-βe Alfvén wave turbulence

NASA Astrophysics Data System (ADS)

Passot, T.; Sulem, P. L.; Tassi, E.

2018-04-01

A two-field reduced gyrofluid model including electron inertia, ion finite Larmor radius corrections, and parallel magnetic field fluctuations is derived from the model of Brizard [Brizard, Phys. Fluids B 4, 1213 (1992)]. It assumes low βe, where βe indicates the ratio between the equilibrium electron pressure and the magnetic pressure exerted by a strong uniform magnetic guide field, but permits an arbitrary ion-to-electron equilibrium temperature ratio. It is shown to have a noncanonical Hamiltonian structure and provides a convenient framework for studying kinetic Alfvén wave turbulence, from magnetohydrodynamics to sub-de scales (where de holds for the electron skin depth). Magnetic energy spectra are phenomenologically determined within energy and generalized cross-helicity cascades in the perpendicular spectral plane. Arguments based on absolute statistical equilibria are used to predict the direction of the transfers, pointing out that, within the sub-ion range, the generalized cross-helicity could display an inverse cascade if injected at small scales, for example by reconnection processes.

Shockley-Read-Hall recombination in pre-filled and photo-filled intermediate band solar cells

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

Mayani, Maryam Gholami; Reenaas, Turid Worren, E-mail: turid.reenaas@ntnu.no

2014-08-18

In this work, we study how Shockley-Read-Hall (SRH) recombination via energy levels in the bandgap, caused by defects or impurities, affects the performance of both photo-filled and pre-filled intermediate band solar cells (IBSCs). For a pre-filled cell, the IB is half-filled in equilibrium, while it is empty for the photo-filled cell in equilibrium. The energy level, density, and capture cross-sections of the defects/impurities are varied systematically. We find that the photo-filled cells are, in general, less efficient than pre-filled cells, except when the defect level is between the conduction band and the IB. In that case, for a range ofmore » light intensities, the photo-filled cell performs better than the pre-filled. When the defect level is at the same energy as the IB, the efficiency is above 82% of the defect-free case, when less than 50% of the states at the IB lead to SRH recombination. This shows that even if SRH recombination via the IB takes place, high efficiencies can be achieved. We also show that band gap optimization can be used to reduce the SRH recombination.« less

Integral Method for the Assessment of U-RANS Effectiveness in Non-Equilibrium Flows and Heat Transfer

NASA Astrophysics Data System (ADS)

Pond, Ian; Edabi, Alireza; Dubief, Yves; White, Christopher

2015-11-01

Reynolds Average Navier Stokes (RANS) modeling has established itself as a critical design tool in many engineering applications, thanks to its superior computational efficiency. The drawbacks of RANS models are well known, but not necessarily well understood: poor prediction of transition, non equilibrium flows, mixing and heat transfer, to name the ones relevant to our study. In the present study, we use a DNS of a reciprocating channel flow driven by an oscillating pressure gradient to test several low- and high-Reynolds RANS models. Temperature is introduced as a passive scalar to study heat transfer modeling. Low-Reynolds models manage to capture the overall physics of wall shear and heat flux well, yet with some phase discrepancies, whereas high Reynolds models fail. Under the microscope of the integral method for wall shear and wall heat flux, the qualitative agreement appears more serendipitous than driven by the ability of the models to capture the correct physics. The integral method is shown to be more insightful in the benchmarking of RANS models than the typical comparisons of statistical quantities. The authors acknowledges the support of NSF and DOE under grant NSF/DOE 1258697 (VT) and 1258702 (NH).

A statistical mechanics approach to Granovetter theory

NASA Astrophysics Data System (ADS)

Barra, Adriano; Agliari, Elena

2012-05-01

In this paper we try to bridge breakthroughs in quantitative sociology/econometrics, pioneered during the last decades by Mac Fadden, Brock-Durlauf, Granovetter and Watts-Strogatz, by introducing a minimal model able to reproduce essentially all the features of social behavior highlighted by these authors. Our model relies on a pairwise Hamiltonian for decision-maker interactions which naturally extends the multi-populations approaches by shifting and biasing the pattern definitions of a Hopfield model of neural networks. Once introduced, the model is investigated through graph theory (to recover Granovetter and Watts-Strogatz results) and statistical mechanics (to recover Mac-Fadden and Brock-Durlauf results). Due to the internal symmetries of our model, the latter is obtained as the relaxation of a proper Markov process, allowing even to study its out-of-equilibrium properties. The method used to solve its equilibrium is an adaptation of the Hamilton-Jacobi technique recently introduced by Guerra in the spin-glass scenario and the picture obtained is the following: shifting the patterns from [-1,+1]→[0.+1] implies that the larger the amount of similarities among decision makers, the stronger their relative influence, and this is enough to explain both the different role of strong and weak ties in the social network as well as its small-world properties. As a result, imitative interaction strengths seem essentially a robust request (enough to break the gauge symmetry in the couplings), furthermore, this naturally leads to a discrete choice modelization when dealing with the external influences and to imitative behavior à la Curie-Weiss as the one introduced by Brock and Durlauf.

Molecular finite-size effects in stochastic models of equilibrium chemical systems.

PubMed

Cianci, Claudia; Smith, Stephen; Grima, Ramon

2016-02-28

The reaction-diffusion master equation (RDME) is a standard modelling approach for understanding stochastic and spatial chemical kinetics. An inherent assumption is that molecules are point-like. Here, we introduce the excluded volume reaction-diffusion master equation (vRDME) which takes into account volume exclusion effects on stochastic kinetics due to a finite molecular radius. We obtain an exact closed form solution of the RDME and of the vRDME for a general chemical system in equilibrium conditions. The difference between the two solutions increases with the ratio of molecular diameter to the compartment length scale. We show that an increase in the fraction of excluded space can (i) lead to deviations from the classical inverse square root law for the noise-strength, (ii) flip the skewness of the probability distribution from right to left-skewed, (iii) shift the equilibrium of bimolecular reactions so that more product molecules are formed, and (iv) strongly modulate the Fano factors and coefficients of variation. These volume exclusion effects are found to be particularly pronounced for chemical species not involved in chemical conservation laws. Finally, we show that statistics obtained using the vRDME are in good agreement with those obtained from Brownian dynamics with excluded volume interactions.

Equilibration of energy in slow–fast systems

PubMed Central

Shah, Kushal; Gelfreich, Vassili; Rom-Kedar, Vered

2017-01-01

Ergodicity is a fundamental requirement for a dynamical system to reach a state of statistical equilibrium. However, in systems with several characteristic timescales, the ergodicity of the fast subsystem impedes the equilibration of the whole system because of the presence of an adiabatic invariant. In this paper, we show that violation of ergodicity in the fast dynamics can drive the whole system to equilibrium. To show this principle, we investigate the dynamics of springy billiards, which are mechanical systems composed of a small particle bouncing elastically in a bounded domain, where one of the boundary walls has finite mass and is attached to a linear spring. Numerical simulations show that the springy billiard systems approach equilibrium at an exponential rate. However, in the limit of vanishing particle-to-wall mass ratio, the equilibration rates remain strictly positive only when the fast particle dynamics reveal two or more ergodic components for a range of wall positions. For this case, we show that the slow dynamics of the moving wall can be modeled by a random process. Numerical simulations of the corresponding springy billiards and their random models show equilibration with similar positive rates. PMID:29183966

Primitive-path statistics of entangled polymers: mapping multi-chain simulations onto single-chain mean-field models

NASA Astrophysics Data System (ADS)

Steenbakkers, Rudi J. A.; Tzoumanekas, Christos; Li, Ying; Liu, Wing Kam; Kröger, Martin; Schieber, Jay D.

2014-01-01

We present a method to map the full equilibrium distribution of the primitive-path (PP) length, obtained from multi-chain simulations of polymer melts, onto a single-chain mean-field ‘target’ model. Most previous works used the Doi-Edwards tube model as a target. However, the average number of monomers per PP segment, obtained from multi-chain PP networks, has consistently shown a discrepancy of a factor of two with respect to tube-model estimates. Part of the problem is that the tube model neglects fluctuations in the lengths of PP segments, the number of entanglements per chain and the distribution of monomers among PP segments, while all these fluctuations are observed in multi-chain simulations. Here we use a recently proposed slip-link model, which includes fluctuations in all these variables as well as in the spatial positions of the entanglements. This turns out to be essential to obtain qualitative and quantitative agreement with the equilibrium PP-length distribution obtained from multi-chain simulations. By fitting this distribution, we are able to determine two of the three parameters of the model, which govern its equilibrium properties. This mapping is executed for four different linear polymers and for different molecular weights. The two parameters are found to depend on chemistry, but not on molecular weight. The model predicts a constant plateau modulus minus a correction inversely proportional to molecular weight. The value for well-entangled chains, with the parameters determined ab initio, lies in the range of experimental data for the materials investigated.

Effective convergence of the two-particle irreducible 1/N expansion for nonequilibrium quantum fields

NASA Astrophysics Data System (ADS)

Aarts, Gert; Laurie, Nathan; Tranberg, Anders

2008-12-01

The 1/N expansion of the two-particle irreducible effective action offers a powerful approach to study quantum field dynamics far from equilibrium. We investigate the effective convergence of the 1/N expansion in the O(N) model by comparing results obtained numerically in 1+1 dimensions at leading, next-to-leading and next-to-next-to-leading order in 1/N as well as in the weak coupling limit. A comparison in classical statistical field theory, where exact numerical results are available, is made as well. We focus on early-time dynamics and quasiparticle properties far from equilibrium and observe rapid effective convergence already for moderate values of 1/N or the coupling.

Turbulence as a Problem in Non-equilibrium Statistical Mechanics

NASA Astrophysics Data System (ADS)

Goldenfeld, Nigel; Shih, Hong-Yan

2017-05-01

The transitional and well-developed regimes of turbulent shear flows exhibit a variety of remarkable scaling laws that are only now beginning to be systematically studied and understood. In the first part of this article, we summarize recent progress in understanding the friction factor of turbulent flows in rough pipes and quasi-two-dimensional soap films, showing how the data obey a two-parameter scaling law known as roughness-induced criticality, and exhibit power-law scaling of friction factor with Reynolds number that depends on the precise form of the nature of the turbulent cascade. These results hint at a non-equilibrium fluctuation-dissipation relation that applies to turbulent flows. The second part of this article concerns the lifetime statistics in smooth pipes around the transition, showing how the remarkable super-exponential scaling with Reynolds number reflects deep connections between large deviation theory, extreme value statistics, directed percolation and the onset of coexistence in predator-prey ecosystems. Both these phenomena reflect the way in which turbulence can be fruitfully approached as a problem in non-equilibrium statistical mechanics.

Integrated fusion simulation with self-consistent core-pedestal coupling

DOE PAGES

Meneghini, O.; Snyder, P. B.; Smith, S. P.; ...

2016-04-20

In this study, accurate prediction of fusion performance in present and future tokamaks requires taking into account the strong interplay between core transport, pedestal structure, current profile and plasma equilibrium. An integrated modeling workflow capable of calculating the steady-state self- consistent solution to this strongly-coupled problem has been developed. The workflow leverages state-of-the-art components for collisional and turbulent core transport, equilibrium and pedestal stability. Validation against DIII-D discharges shows that the workflow is capable of robustly pre- dicting the kinetic profiles (electron and ion temperature and electron density) from the axis to the separatrix in good agreement with the experiments.more » An example application is presented, showing self-consistent optimization for the fusion performance of the 15 MA D-T ITER baseline scenario as functions of the pedestal density and ion effective charge Z eff.« less

Statistical physics of vehicular traffic and some related systems

NASA Astrophysics Data System (ADS)

Chowdhury, Debashish; Santen, Ludger; Schadschneider, Andreas

2000-05-01

In the so-called “microscopic” models of vehicular traffic, attention is paid explicitly to each individual vehicle each of which is represented by a “particle”; the nature of the “interactions” among these particles is determined by the way the vehicles influence each others’ movement. Therefore, vehicular traffic, modeled as a system of interacting “particles” driven far from equilibrium, offers the possibility to study various fundamental aspects of truly nonequilibrium systems which are of current interest in statistical physics. Analytical as well as numerical techniques of statistical physics are being used to study these models to understand rich variety of physical phenomena exhibited by vehicular traffic. Some of these phenomena, observed in vehicular traffic under different circumstances, include transitions from one dynamical phase to another, criticality and self-organized criticality, metastability and hysteresis, phase-segregation, etc. In this critical review, written from the perspective of statistical physics, we explain the guiding principles behind all the main theoretical approaches. But we present detailed discussions on the results obtained mainly from the so-called “particle-hopping” models, particularly emphasizing those which have been formulated in recent years using the language of cellular automata.

Another dimension to metamorphic phase equilibria: the power of interactive movies for understanding complex phase diagram sections

NASA Astrophysics Data System (ADS)

Moulas, E.; Caddick, M. J.; Tisato, N.; Burg, J.-P.

2012-04-01

The investigation of metamorphic phase equilibria, using software packages that perform thermodynamic calculations, involves a series of important assumptions whose validity can often be questioned but are difficult to test. For example, potential influences of deformation on phase relations, and modification of effective reactant composition (X) at successive stages of equilibrium may both introduce significant uncertainty into phase diagram calculations. This is generally difficult to model with currently available techniques, and is typically not well quantified. We present here a method to investigate such phenomena along pre-defined Pressure-Temperature (P-T) paths, calculating local equilibrium via Gibbs energy minimization. An automated strategy to investigate complex changes in the effective equilibration composition has been developed. This demonstrates the consequences of specified X modification and, more importantly, permits automated calculation of X changes that are likely along the requested path if considering several specified processes. Here we describe calculations considering two such processes and show an additional example of a metamorphic texture that is difficult to model with current techniques. Firstly, we explore the assumption that although water saturation and bulk-rock equilibrium are generally considered to be valid assumptions in the calculation of phase equilibria, the saturation of thermodynamic components ignores mechanical effects that the fluid/melt phase can impose on the rock, which in turn can modify the effective equilibrium composition. Secondly, we examine how mass fractionation caused by porphyroblast growth at low temperatures or progressive melt extraction at high temperatures successively modifies X out of the plane of the initial diagram, complicating the process of determining best-fit P-T paths for natural samples. In particular, retrograde processes are poorly modeled without careful consideration of prograde fractionation processes. Finally we show how, although the effective composition of symplectite growth is not easy to determine and quantify, it is possible to successfully model by constructing a series of phase equilibria calculations.

Consistent post-reaction vibrational energy redistribution in DSMC simulations using TCE model

NASA Astrophysics Data System (ADS)

Borges Sebastião, Israel; Alexeenko, Alina

2016-10-01

The direct simulation Monte Carlo (DSMC) method has been widely applied to study shockwaves, hypersonic reentry flows, and other nonequilibrium flow phenomena. Although there is currently active research on high-fidelity models based on ab initio data, the total collision energy (TCE) and Larsen-Borgnakke (LB) models remain the most often used chemistry and relaxation models in DSMC simulations, respectively. The conventional implementation of the discrete LB model, however, may not satisfy detailed balance when recombination and exchange reactions play an important role in the flow energy balance. This issue can become even more critical in reacting mixtures involving polyatomic molecules, such as in combustion. In this work, this important shortcoming is addressed and an empirical approach to consistently specify the post-reaction vibrational states close to thermochemical equilibrium conditions is proposed within the TCE framework. Following Bird's quantum-kinetic (QK) methodology for populating post-reaction states, the new TCE-based approach involves two main steps. The state-specific TCE reaction probabilities for a forward reaction are first pre-computed from equilibrium 0-D simulations. These probabilities are then employed to populate the post-reaction vibrational states of the corresponding reverse reaction. The new approach is illustrated by application to exchange and recombination reactions relevant to H2-O2 combustion processes.

Nonequilibrium critical behavior of model statistical systems and methods for the description of its features

NASA Astrophysics Data System (ADS)

Prudnikov, V. V.; Prudnikov, P. V.; Mamonova, M. V.

2017-11-01

This paper reviews features in critical behavior of far-from-equilibrium macroscopic systems and presents current methods of describing them by referring to some model statistical systems such as the three-dimensional Ising model and the two-dimensional XY model. The paper examines the critical relaxation of homogeneous and structurally disordered systems subjected to abnormally strong fluctuation effects involved in ordering processes in solids at second-order phase transitions. Interest in such systems is due to the aging properties and fluctuation-dissipation theorem violations predicted for and observed in systems slowly evolving from a nonequilibrium initial state. It is shown that these features of nonequilibrium behavior show up in the magnetic properties of magnetic superstructures consisting of alternating nanoscale-thick magnetic and nonmagnetic layers and can be observed not only near the film’s critical ferromagnetic ordering temperature Tc, but also over the wide temperature range T ⩽ Tc.

Adsorption of diclofenac and nimesulide on activated carbon: Statistical physics modeling and effect of adsorbate size

NASA Astrophysics Data System (ADS)

Sellaoui, Lotfi; Mechi, Nesrine; Lima, Éder Cláudio; Dotto, Guilherme Luiz; Ben Lamine, Abdelmottaleb

2017-10-01

Based on statistical physics elements, the equilibrium adsorption of diclofenac (DFC) and nimesulide (NM) on activated carbon was analyzed by a multilayer model with saturation. The paper aimed to describe experimentally and theoretically the adsorption process and study the effect of adsorbate size using the model parameters. From numerical simulation, the number of molecules per site showed that the adsorbate molecules (DFC and NM) were mostly anchored in both sides of the pore walls. The receptor sites density increase suggested that additional sites appeared during the process, to participate in DFC and NM adsorption. The description of the adsorption energy behavior indicated that the process was physisorption. Finally, by a model parameters correlation, the size effect of the adsorbate was deduced indicating that the molecule dimension has a negligible effect on the DFC and NM adsorption.

Microcanonical and resource-theoretic derivations of the thermal state of a quantum system with noncommuting charges

PubMed Central

Yunger Halpern, Nicole; Faist, Philippe; Oppenheim, Jonathan; Winter, Andreas

2016-01-01

The grand canonical ensemble lies at the core of quantum and classical statistical mechanics. A small system thermalizes to this ensemble while exchanging heat and particles with a bath. A quantum system may exchange quantities represented by operators that fail to commute. Whether such a system thermalizes and what form the thermal state has are questions about truly quantum thermodynamics. Here we investigate this thermal state from three perspectives. First, we introduce an approximate microcanonical ensemble. If this ensemble characterizes the system-and-bath composite, tracing out the bath yields the system's thermal state. This state is expected to be the equilibrium point, we argue, of typical dynamics. Finally, we define a resource-theory model for thermodynamic exchanges of noncommuting observables. Complete passivity—the inability to extract work from equilibrium states—implies the thermal state's form, too. Our work opens new avenues into equilibrium in the presence of quantum noncommutation. PMID:27384494

Statistically accurate low-order models for uncertainty quantification in turbulent dynamical systems.

PubMed

Sapsis, Themistoklis P; Majda, Andrew J

2013-08-20

A framework for low-order predictive statistical modeling and uncertainty quantification in turbulent dynamical systems is developed here. These reduced-order, modified quasilinear Gaussian (ROMQG) algorithms apply to turbulent dynamical systems in which there is significant linear instability or linear nonnormal dynamics in the unperturbed system and energy-conserving nonlinear interactions that transfer energy from the unstable modes to the stable modes where dissipation occurs, resulting in a statistical steady state; such turbulent dynamical systems are ubiquitous in geophysical and engineering turbulence. The ROMQG method involves constructing a low-order, nonlinear, dynamical system for the mean and covariance statistics in the reduced subspace that has the unperturbed statistics as a stable fixed point and optimally incorporates the indirect effect of non-Gaussian third-order statistics for the unperturbed system in a systematic calibration stage. This calibration procedure is achieved through information involving only the mean and covariance statistics for the unperturbed equilibrium. The performance of the ROMQG algorithm is assessed on two stringent test cases: the 40-mode Lorenz 96 model mimicking midlatitude atmospheric turbulence and two-layer baroclinic models for high-latitude ocean turbulence with over 125,000 degrees of freedom. In the Lorenz 96 model, the ROMQG algorithm with just a single mode captures the transient response to random or deterministic forcing. For the baroclinic ocean turbulence models, the inexpensive ROMQG algorithm with 252 modes, less than 0.2% of the total, captures the nonlinear response of the energy, the heat flux, and even the one-dimensional energy and heat flux spectra.

Primed Infusion with Delayed Equilibrium of Gd.DTPA for Enhanced Imaging of Small Pulmonary Metastases

PubMed Central

Kalber, Tammy L.; Campbell-Washburn, Adrienne E.; Siow, Bernard M.; Sage, Elizabeth; Price, Anthony N.; Ordidge, Katherine L.; Walker-Samuel, Simon

2013-01-01

Objectives To use primed infusions of the magnetic resonance imaging (MRI) contrast agent Gd.DTPA (Magnevist), to achieve an equilibrium between blood and tissue (eqMRI). This may increase tumor Gd concentrations as a novel cancer imaging methodology for the enhancement of small tumor nodules within the low signal-to-noise background of the lung. Methods A primed infusion with a delay before equilibrium (eqMRI) of the Gd(III) chelator Gd.DTPA, via the intraperitoneal route, was used to evaluate gadolinium tumor enhancement as a function of a bolus injection, which is applied routinely in the clinic, compared to gadolinium maintained at equilibrium. A double gated (respiration and cardiac) spin-echo sequence at 9.4T was used to evaluate whole lungs pre contrast and then at 15 (representative of bolus enhancement), 25 and 35 minutes (representative of eqMRI). This was carried out in two lung metastasis models representative of high and low tumor cell seeding. Lungs containing discrete tumor nodes where inflation fixed and taken for haematoxylin and eosin staining as well as CD34 staining for correlation to MRI. Results We demonstrate that sustained Gd enhancement, afforded by Gd equilibrium, increases the detection of pulmonary metastases compared to bolus enhancement and those tumors which enhance at equilibrium are sub-millimetre in size (<0.7 mm2) with a similar morphology to early bronchoalveolar cell carcinomas. Conclusion As Gd-chelates are routinely used in the clinic for detecting tumors by MRI, this methodology is readily transferable to the clinic and advances MRI as a methodology for the detection of small pulmonary tumors. PMID:23382996

Statistical investigation of simulated intestinal fluid composition on the equilibrium solubility of biopharmaceutics classification system class II drugs.

PubMed

Khadra, Ibrahim; Zhou, Zhou; Dunn, Claire; Wilson, Clive G; Halbert, Gavin

2015-01-25

A drug's solubility and dissolution behaviour within the gastrointestinal tract is a key property for successful administration by the oral route and one of the key factors in the biopharmaceutics classification system. This property can be determined by investigating drug solubility in human intestinal fluid (HIF) but this is difficult to obtain and highly variable, which has led to the development of multiple simulated intestinal fluid (SIF) recipes. Using a statistical design of experiment (DoE) technique this paper has investigated the effects and interactions on equilibrium drug solubility of seven typical SIF components (sodium taurocholate, lecithin, sodium phosphate, sodium chloride, pH, pancreatin and sodium oleate) within concentration ranges relevant to human intestinal fluid values. A range of poorly soluble drugs with acidic (naproxen, indomethacin, phenytoin, and piroxicam), basic (aprepitant, carvedilol, zafirlukast, tadalafil) or neutral (fenofibrate, griseofulvin, felodipine and probucol) properties have been investigated. The equilibrium solubility results determined are comparable with literature studies of the drugs in either HIF or SIF indicating that the DoE is operating in the correct space. With the exception of pancreatin, all of the factors individually had a statistically significant influence on equilibrium solubility with variations in magnitude of effect between the acidic and basic or neutral compounds and drug specific interactions were evident. Interestingly for the neutral compounds pH was the factor with the second largest solubility effect. Around one third of all the possible factor combinations showed a significant influence on equilibrium solubility with variations in interaction significance and magnitude of effect between the acidic and basic or neutral compounds. The least number of significant media component interactions were noted for the acidic compounds with three and the greatest for the neutral compounds at seven, with again drug specific effects evident. This indicates that a drug's equilibrium solubility in SIF is influenced depending upon drug type by between eight to fourteen individual or combinations of media components with some of these drug specific. This illustrates the complex nature of these fluids and provides for individual drugs a visualisation of the possible solubility envelope within the gastrointestinal tract, which may be of importance for modelling in vivo behaviour. In addition the results indicate that the design of experiment approach can be employed to provide greater detail of drug solubility behaviour, possible drug specific interactions and influence of variations in gastrointestinal media components due to disease. The approach is also feasible and amenable to adaptation for high throughput screening of drug candidates. Copyright © 2014 Elsevier B.V. All rights reserved.

Predicting clinical diagnosis in Huntington's disease: An imaging polymarker

PubMed Central

Daws, Richard E.; Soreq, Eyal; Johnson, Eileanoir B.; Scahill, Rachael I.; Tabrizi, Sarah J.; Barker, Roger A.; Hampshire, Adam

2018-01-01

Objective Huntington's disease (HD) gene carriers can be identified before clinical diagnosis; however, statistical models for predicting when overt motor symptoms will manifest are too imprecise to be useful at the level of the individual. Perfecting this prediction is integral to the search for disease modifying therapies. This study aimed to identify an imaging marker capable of reliably predicting real‐life clinical diagnosis in HD. Method A multivariate machine learning approach was applied to resting‐state and structural magnetic resonance imaging scans from 19 premanifest HD gene carriers (preHD, 8 of whom developed clinical disease in the 5 years postscanning) and 21 healthy controls. A classification model was developed using cross‐group comparisons between preHD and controls, and within the preHD group in relation to “estimated” and “actual” proximity to disease onset. Imaging measures were modeled individually, and combined, and permutation modeling robustly tested classification accuracy. Results Classification performance for preHDs versus controls was greatest when all measures were combined. The resulting polymarker predicted converters with high accuracy, including those who were not expected to manifest in that time scale based on the currently adopted statistical models. Interpretation We propose that a holistic multivariate machine learning treatment of brain abnormalities in the premanifest phase can be used to accurately identify those patients within 5 years of developing motor features of HD, with implications for prognostication and preclinical trials. Ann Neurol 2018;83:532–543 PMID:29405351

Teaching at the edge of knowledge: Non-equilibrium statistical physics

NASA Astrophysics Data System (ADS)

Schmittmann, Beate

2007-03-01

As physicists become increasingly interested in biological problems, we frequently find ourselves confronted with complex open systems, involving many interacting constituents and characterized by non-vanishing fluxes of mass or energy. Faced with the task of predicting macroscopic behaviors from microscopic information for these non-equilibrium systems, the familiar Gibbs-Boltzmann framework fails. The development of a comprehensive theoretical characterization of non-equilibrium behavior is one of the key challenges of modern condensed matter physics. In its absence, several approaches have been developed, from master equations to thermostatted molecular dynamics, which provide key insights into the rich and often surprising phenomenology of systems far from equilibrium. In my talk, I will address some of these methods, selecting those that are most relevant for a broad range of interdisciplinary problems from biology to traffic, finance, and sociology. The ``portability'' of these methods makes them valuable for graduate students from a variety of disciplines. To illustrate how different methods can complement each other when probing a problem from, e.g., the life sciences, I will discuss some recent attempts at modeling translation, i.e., the process by which the genetic information encoded on an mRNA is translated into the corresponding protein.

Competitive Abilities in Experimental Microcosms Are Accurately Predicted by a Demographic Index for R*

PubMed Central

Murrell, Ebony G.; Juliano, Steven A.

2012-01-01

Resource competition theory predicts that R*, the equilibrium resource amount yielding zero growth of a consumer population, should predict species' competitive abilities for that resource. This concept has been supported for unicellular organisms, but has not been well-tested for metazoans, probably due to the difficulty of raising experimental populations to equilibrium and measuring population growth rates for species with long or complex life cycles. We developed an index (Rindex) of R* based on demography of one insect cohort, growing from egg to adult in a non-equilibrium setting, and tested whether Rindex yielded accurate predictions of competitive abilities using mosquitoes as a model system. We estimated finite rate of increase (λ′) from demographic data for cohorts of three mosquito species raised with different detritus amounts, and estimated each species' Rindex using nonlinear regressions of λ′ vs. initial detritus amount. All three species' Rindex differed significantly, and accurately predicted competitive hierarchy of the species determined in simultaneous pairwise competition experiments. Our Rindex could provide estimates and rigorous statistical comparisons of competitive ability for organisms for which typical chemostat methods and equilibrium population conditions are impractical. PMID:22970128

The Impacts and Economic Costs of Climate Change in Agriculture and the Costs and Benefits of Adaptation

NASA Astrophysics Data System (ADS)

Iglesias, A.; Quiroga, S.; Garrote, L.; Cunningham, R.

2012-04-01

This paper provides monetary estimates of the effects of agricultural adaptation to climate change in Europe. The model computes spatial crop productivity changes as a response to climate change linking biophysical and socioeconomic components. It combines available data sets of crop productivity changes under climate change (Iglesias et al 2011, Ciscar et al 2011), statistical functions of productivity response to water and nitrogen inputs, catchment level water availability, and environmental policy scenarios. Future global change scenarios are derived from several socio-economic futures of representative concentration pathways and regional climate models. The economic valuation is conducted by using GTAP general equilibrium model. The marginal productivity changes has been used as an input for the economic general equilibrium model in order to analyse the economic impact of the agricultural changes induced by climate change in the world. The study also includes the analysis of an adaptive capacity index computed by using the socio-economic results of GTAP. The results are combined to prioritize agricultural adaptation policy needs in Europe.

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.

Effect of particle- and specimen-level transport on product state in compacted-powder combustion synthesis and thermal debinding of polymers from molded powders

NASA Astrophysics Data System (ADS)

Oliveira, Amir Antonio Martins

The existence of large gradients within particles and fast temporal variations in the temperature and species concentration prevents the use of asymptotic approximations for the closure of the volume-averaged, specimen-level formulations. In this case a solution of the particle-level transport problem is needed to complement the specimen-level volume-averaged equations. Here, the use of combined specimen-level and particle-level models for transport in reactive porous media is demonstrated with two examples. For the gasless compacted-powder combustion synthesis, a three-scale model is developed. The specimen-level model is based on the volume-averaged equations for species and temperature. Local thermal equilibrium is assumed and the macroscopic mass diffusion and convection fluxes are neglected. The particle-level model accounts for the interparticle diffusion (i.e., the liquid migration from liquid-rich to liquid-lean regions) and the intraparticle diffusion (i.e., the species mass diffusion within the product layer formed at the surface of the high melting temperature component). It is found that the interparticle diffusion controls the extent of conversion to the final product, the maximum temperature, and to a smaller degree the propagation velocity. The intraparticle diffusion controls the propagation velocity and to a smaller degree the maximum temperature. The initial stages of thermal degradation of EVA from molded specimens is modeled using volume-averaged equations for the species and empirical models for the kinetics of the thermal degradation, the vapor-liquid equilibrium, and the diffusion coefficient of acetic acid in the molten polymer. It is assumed that a bubble forms when the partial pressure of acetic acid exceeds the external ambient pressure. It is found that the removal of acetic acid is characterized by two regimes, a pre-charge dominated regime and a generation dominated regime. For the development of an optimum debinding schedule, the heating rate is modulated to avoid bubbling, while the concentration and temperature follow the bubble-point line for the mixture. The results show a strong dependence on the presence of a pre-charge. It is shown that isolation of the pre-charge effect by using temporary lower heating rates results in an optimum schedule for which the process time is reduced by over 70% when compared to a constant heating rate schedule.

A Critical Assessment of Ages Derived Using Pre-Main-Sequence Isochrones in Colour-Magnitude Diagrams

NASA Astrophysics Data System (ADS)

Bell, Cameron P. M.

2012-11-01

In this thesis a critical assessment of the ages derived using theoretical pre-main-sequence (pre-MS) stellar evolutionary models is presented by comparing the predictions to the low-mass pre-MS population of 14 young star-forming regions (SFRs) in colour-magnitude diagrams (CMDs). Deriving pre-MS ages requires precise distances and estimates of the reddening. Therefore, the main-sequence (MS) members of the SFRs have been used to derive a self-consistent set of statistically robust ages, distances and reddenings with associated uncertainties using a maximum-likelihood fitting statistic and MS evolutionary models. A photometric method for de-reddening individual stars - known as the Q-method - in regions where the extinction is spatially variable has been updated and is presented. The effects of both the model dependency and the SFR composition on these derived parameters are also discussed. The problem of calibrating photometric observations of red pre-MS stars is examined and it is shown that using observations of MS stars to transform the data into a standard photometric system can introduce significant errors in the position of the pre-MS locus in CMD space. Hence, it is crucial that precise photometric studies - especially of pre-MS objects - be carried out in the natural photometric system of the observations. This therefore requires a robust model of the system responses for the instrument used, and thus the calculated responses for the Wide-Field Camera on the Isaac Newton Telescope are presented. These system responses have been tested using standard star observations and have been shown to be a good representation of the photometric system. A benchmark test for the pre-MS evolutionary models is performed by comparing them to a set of well-calibrated CMDs of the Pleiades in the wavelength regime 0.4-2.5 μm. The masses predicted by these models are also tested against dynamical masses using a sample of MS binaries by calculating the system magnitude in a given photometric bandpass. This analysis shows that for Teff ≤ 4000 K the models systematically overestimate the flux by a factor of 2 at 0.5 μm, though this decreases with wavelength, becoming negligible at 2.2 μm. Thus before the pre-MS models are used to derive ages, a recalibration of the models is performed by incorporating an empirical colour-Teff relation and bolometric corrections based on the Ks-band luminosity of Pleiades members, with theoretical corrections for the dependence on the surface gravity (log g). The recalibrated pre-MS model isochrones are used to derive ages from the pre-MS populations of the SFRs. These ages are then compared with the MS derivations, thus providing a powerful diagnostic tool with which to discriminate between the different pre-MS age scales that arise from a much stronger model dependency in the pre-MS regime. The revised ages assigned to each of the 14 SFRs are up to a factor two older than previous derivations, a result with wide-ranging implications, including that circumstellar discs survive longer and that the average Class II lifetime is greater than currently believed.

Spectroscopic Diagnosis of Arsenic Contamination in Agricultural Soils

PubMed Central

Shi, Tiezhu; Liu, Huizeng; Chen, Yiyun; Fei, Teng; Wang, Junjie; Wu, Guofeng

2017-01-01

This study investigated the abilities of pre-processing, feature selection and machine-learning methods for the spectroscopic diagnosis of soil arsenic contamination. The spectral data were pre-processed by using Savitzky-Golay smoothing, first and second derivatives, multiplicative scatter correction, standard normal variate, and mean centering. Principle component analysis (PCA) and the RELIEF algorithm were used to extract spectral features. Machine-learning methods, including random forests (RF), artificial neural network (ANN), radial basis function- and linear function- based support vector machine (RBF- and LF-SVM) were employed for establishing diagnosis models. The model accuracies were evaluated and compared by using overall accuracies (OAs). The statistical significance of the difference between models was evaluated by using McNemar’s test (Z value). The results showed that the OAs varied with the different combinations of pre-processing, feature selection, and classification methods. Feature selection methods could improve the modeling efficiencies and diagnosis accuracies, and RELIEF often outperformed PCA. The optimal models established by RF (OA = 86%), ANN (OA = 89%), RBF- (OA = 89%) and LF-SVM (OA = 87%) had no statistical difference in diagnosis accuracies (Z < 1.96, p < 0.05). These results indicated that it was feasible to diagnose soil arsenic contamination using reflectance spectroscopy. The appropriate combination of multivariate methods was important to improve diagnosis accuracies. PMID:28471412

Collisional-radiative switching - A powerful technique for converging non-LTE calculations

NASA Technical Reports Server (NTRS)

Hummer, D. G.; Voels, S. A.

1988-01-01

A very simple technique has been developed to converge statistical equilibrium and model atmospheric calculations in extreme non-LTE conditions when the usual iterative methods fail to converge from an LTE starting model. The proposed technique is based on a smooth transition from a collision-dominated LTE situation to the desired non-LTE conditions in which radiation dominates, at least in the most important transitions. The proposed approach was used to successfully compute stellar models with He abundances of 0.20, 0.30, and 0.50; Teff = 30,000 K, and log g = 2.9.

Statistical Equilibrium of Copper in the Solar Atmosphere

NASA Astrophysics Data System (ADS)

Shi, J. R.; Gehren, T.; Zeng, J. L.; Mashonkina, L.; Zhao, G.

2014-02-01

Non-local thermodynamic equilibrium (NLTE) line formation for neutral copper in the one-dimensional solar atmospheres is presented for the atomic model, including 96 terms of Cu I and the ground state of Cu II. The accurate oscillator strengths for all the line transitions in model atom and photoionization cross sections were calculated using the R-matrix method in the Russell-Saunders coupling scheme. The main NLTE mechanism for Cu I is the ultraviolet overionization. We find that NLTE leads to systematically depleted total absorption in the Cu I lines and, accordingly, positive abundance corrections. Inelastic collisions with neutral hydrogen atoms produce minor effects on the statistical equilibrium of Cu I in the solar atmosphere. For the solar Cu I lines, the departures from LTE are found to be small, the mean NLTE abundance correction of ~0.01 dex. It was found that the six low-excitation lines, with excitation energy of the lower level E exc <= 1.64 eV, give a 0.14 dex lower mean solar abundance compared to that from the six E exc > 3.7 eV lines, when applying experimental gf-values of Kock & Richter. Without the two strong resonance transitions, the solar mean NLTE abundance from 10 lines of Cu I is log ɛ⊙(Cu) = 4.19 ± 0.10, which is consistent within the error bars with the meteoritic value 4.25 ± 0.05 of Lodders et al. The discrepancy between E exc = 1.39-1.64 eV and E exc > 3.7 eV lines can be removed when the calculated gf-values are adopted and a mean solar abundance of log ɛ⊙(Cu) = 4.24 ± 0.08 is derived.

Mechanics: Statics; A Syllabus.

ERIC Educational Resources Information Center

Compo, Louis

The instructor's guide presents material for structuring an engineering fundamentals course covering the basic laws of statistics as part of a mechanical technology program. Detailed behavioral objectives are described for the following five areas of course content: principles of mechanics, two-dimensional equilibrium, equilibrium of internal…

Battery-Powered RF Pre-Ionization System for the Caltech Magnetohydrodynamically-Driven Jet Experiment: RF Discharge Properties and MHD-Driven Jet Dynamics

NASA Astrophysics Data System (ADS)

Chaplin, Vernon H.

This thesis describes investigations of two classes of laboratory plasmas with rather different properties: partially ionized low pressure radiofrequency (RF) discharges, and fully ionized high density magnetohydrodynamically (MHD)-driven jets. An RF pre-ionization system was developed to enable neutral gas breakdown at lower pressures and create hotter, faster jets in the Caltech MHD-Driven Jet Experiment. The RF plasma source used a custom pulsed 3 kW 13.56 MHz RF power amplifier that was powered by AA batteries, allowing it to safely float at 4-6 kV with the cathode of the jet experiment. The argon RF discharge equilibrium and transport properties were analyzed, and novel jet dynamics were observed. Although the RF plasma source was conceived as a wave-heated helicon source, scaling measurements and numerical modeling showed that inductive coupling was the dominant energy input mechanism. A one-dimensional time-dependent fluid model was developed to quantitatively explain the expansion of the pre-ionized plasma into the jet experiment chamber. The plasma transitioned from an ionizing phase with depressed neutral emission to a recombining phase with enhanced emission during the course of the experiment, causing fast camera images to be a poor indicator of the density distribution. Under certain conditions, the total visible and infrared brightness and the downstream ion density both increased after the RF power was turned off. The time-dependent emission patterns were used for an indirect measurement of the neutral gas pressure. The low-mass jets formed with the aid of the pre-ionization system were extremely narrow and collimated near the electrodes, with peak density exceeding that of jets created without pre-ionization. The initial neutral gas distribution prior to plasma breakdown was found to be critical in determining the ultimate jet structure. The visible radius of the dense central jet column was several times narrower than the axial current channel radius, suggesting that the outer portion of the jet must have been force free, with the current parallel to the magnetic field. The studies of non-equilibrium flows and plasma self-organization being carried out at Caltech are relevant to astrophysical jets and fusion energy research.

Evaluation of the 235U prompt fission neutron spectrum including a detailed analysis of experimental data and improved model information

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

Neudecker, Denise; Talou, Patrick; Kahler, Albert Comstock III

We present an evaluation of the 235U prompt fission neutron spectrum (PFNS) induced by thermal to 20-MeV neutrons. Experimental data and associated covariances were analyzed in detail. The incident energy dependence of the PFNS was modeled with an extended Los Alamos model combined with the Hauser-Feshbach and the exciton models. These models describe prompt fission, pre-fission compound nucleus and pre-equilibrium neutron emissions. The evaluated PFNS agree well with the experimental data included in this evaluation, preliminary data of the LANL and LLNL Chi-Nu measurement and recent evaluations by Capote et al. and Rising et al. However, they are softer thanmore » the ENDF/B-VII.1 (VII.1) and JENDL-4.0 PFNS for incident neutron energies up to 2 MeV. Simulated effective multiplication factors k eff of the Godiva and Flattop-25 critical assemblies are further from the measured k eff if the current data are used within VII.1 compared to using only VII.1 data. However, if this work is used with ENDF/B-VIII.0β2 data, simulated values of k eff agree well with the measured ones.« less

Evaluation of the 235U prompt fission neutron spectrum including a detailed analysis of experimental data and improved model information

DOE PAGES

Neudecker, Denise; Talou, Patrick; Kahler, Albert Comstock III; ...

2017-09-13

We present an evaluation of the 235U prompt fission neutron spectrum (PFNS) induced by thermal to 20-MeV neutrons. Experimental data and associated covariances were analyzed in detail. The incident energy dependence of the PFNS was modeled with an extended Los Alamos model combined with the Hauser-Feshbach and the exciton models. These models describe prompt fission, pre-fission compound nucleus and pre-equilibrium neutron emissions. The evaluated PFNS agree well with the experimental data included in this evaluation, preliminary data of the LANL and LLNL Chi-Nu measurement and recent evaluations by Capote et al. and Rising et al. However, they are softer thanmore » the ENDF/B-VII.1 (VII.1) and JENDL-4.0 PFNS for incident neutron energies up to 2 MeV. Simulated effective multiplication factors k eff of the Godiva and Flattop-25 critical assemblies are further from the measured k eff if the current data are used within VII.1 compared to using only VII.1 data. However, if this work is used with ENDF/B-VIII.0β2 data, simulated values of k eff agree well with the measured ones.« less

Evaluation of the 235U prompt fission neutron spectrum including a detailed analysis of experimental data and improved model information

NASA Astrophysics Data System (ADS)

Neudecker, Denise; Talou, Patrick; Kahler, Albert C.; White, Morgan C.; Kawano, Toshihiko

2017-09-01

We present an evaluation of the 235U prompt fission neutron spectrum (PFNS) induced by thermal to 20-MeV neutrons. Experimental data and associated covariances were analyzed in detail. The incident energy dependence of the PFNS was modeled with an extended Los Alamos model combined with the Hauser-Feshbach and the exciton models. These models describe prompt fission, pre-fission compound nucleus and pre-equilibrium neutron emissions. The evaluated PFNS agree well with the experimental data included in this evaluation, preliminary data of the LANL and LLNL Chi-Nu measurement and recent evaluations by Capote et al. and Rising et al. However, they are softer than the ENDF/B-VII.1 (VII.1) and JENDL-4.0 PFNS for incident neutron energies up to 2 MeV. Simulated effective multiplication factors keff of the Godiva and Flattop-25 critical assemblies are further from the measured keff if the current data are used within VII.1 compared to using only VII.1 data. However, if this work is used with ENDF/B-VIII.0β2 data, simulated values of keff agree well with the measured ones.

Experimental Determination of Dynamical Lee-Yang Zeros

NASA Astrophysics Data System (ADS)

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

2017-05-01

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

Diffusion-weighted magnetic resonance imaging of extraocular muscles in patients with Grave's ophthalmopathy using turbo field echo with diffusion-sensitized driven-equilibrium preparation.

PubMed

Hiwatashi, A; Togao, O; Yamashita, K; Kikuchi, K; Momosaka, D; Honda, H

2018-03-20

The purpose of this study was to correlate diffusivity of extraocular muscles, measured by three-dimensional turbo field echo (3DTFE) magnetic resonance (MR) imaging using diffusion-sensitized driven-equilibrium preparation, with their size and activity in patients with Grave's ophthalmopathy. Twenty-three patients with Grave's ophthalmopathy were included. There were 17 women and 6 men with a mean age of 55.8±12.6 (SD) years (range: 26-83 years). 3DTFE with diffusion-sensitized driven-equilibrium MR images were obtained with b-values of 0 and 500s/mm 2 . The apparent diffusion coefficient (ADC) of extraocular muscles was measured on coronal reformatted MR images. Signal intensities of extraocular muscles on conventional MR images were compared to those of normal-appearing white matter, and cross-sectional areas of the muscles were also measured. The clinical activity score was also evaluated. Statistical analyses were performed with Pearson correlation and Mann-Whitney U tests. On 3DTFE with diffusion-sensitized driven-equilibrium preparation, the mean ADC of the extraocular muscles was 2.23±0.37 (SD)×10 -3 mm2/s (range: 1.70×10 -3 -3.11×10 -3 mm 2 /s). There was a statistically significant moderate correlation between ADC and the size of the muscles (r=0.61). There were no statistically significant correlations between ADC and signal intensity on conventional MR and the clinical activity score. 3DTFE with diffusion-sensitized driven-equilibrium preparation technique allows quantifying diffusivity of extraocular muscles in patients with Grave's ophthalmopathy. The diffusivity of the extraocular muscles on 3DTFE with diffusion-sensitized driven-equilibrium preparation MR images moderately correlates with their size. Copyright © 2018. Published by Elsevier Masson SAS.

Disaster response team FAST skills training with a portable ultrasound simulator compared to traditional training: pilot study.

PubMed

Paddock, Michael T; Bailitz, John; Horowitz, Russ; Khishfe, Basem; Cosby, Karen; Sergel, Michelle J

2015-03-01

Pre-hospital focused assessment with sonography in trauma (FAST) has been effectively used to improve patient care in multiple mass casualty events throughout the world. Although requisite FAST knowledge may now be learned remotely by disaster response team members, traditional live instructor and model hands-on FAST skills training remains logistically challenging. The objective of this pilot study was to compare the effectiveness of a novel portable ultrasound (US) simulator with traditional FAST skills training for a deployed mixed provider disaster response team. We randomized participants into one of three training groups stratified by provider role: Group A. Traditional Skills Training, Group B. US Simulator Skills Training, and Group C. Traditional Skills Training Plus US Simulator Skills Training. After skills training, we measured participants' FAST image acquisition and interpretation skills using a standardized direct observation tool (SDOT) with healthy models and review of FAST patient images. Pre- and post-course US and FAST knowledge were also assessed using a previously validated multiple-choice evaluation. We used the ANOVA procedure to determine the statistical significance of differences between the means of each group's skills scores. Paired sample t-tests were used to determine the statistical significance of pre- and post-course mean knowledge scores within groups. We enrolled 36 participants, 12 randomized to each training group. Randomization resulted in similar distribution of participants between training groups with respect to provider role, age, sex, and prior US training. For the FAST SDOT image acquisition and interpretation mean skills scores, there was no statistically significant difference between training groups. For US and FAST mean knowledge scores, there was a statistically significant improvement between pre- and post-course scores within each group, but again there was not a statistically significant difference between training groups. This pilot study of a deployed mixed-provider disaster response team suggests that a novel portable US simulator may provide equivalent skills training in comparison to traditional live instructor and model training. Further studies with a larger sample size and other measures of short- and long-term clinical performance are warranted.

Quench dynamics of the spin-imbalanced Fermi-Hubbard model in one dimension

NASA Astrophysics Data System (ADS)

Yin, Xiao; Radzihovsky, Leo

2016-12-01

We study a nonequilibrium dynamics of a one-dimensional spin-imbalanced Fermi-Hubbard model following a quantum quench of on-site interaction, realizable, for example, in Feshbach-resonant atomic Fermi gases. We focus on the post-quench evolution starting from the initial BCS and Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) ground states and analyze the corresponding spin-singlet, spin-triplet, density-density, and magnetization-magnetization correlation functions. We find that beyond a light-cone crossover time, rich post-quench dynamics leads to thermalized and pre-thermalized stationary states that display strong dependence on the initial ground state. For initially gapped BCS state, the long-time stationary state resembles thermalization with the effective temperature set by the initial value of the Hubbard interaction. In contrast, while the initial gapless FFLO state reaches a stationary pre-thermalized form, it remains far from equilibrium. We suggest that such post-quench dynamics can be used as a fingerprint for identification and study of the FFLO phase.

Local conformity induced global oscillation

NASA Astrophysics Data System (ADS)

Li, Dong; Li, Wei; Hu, Gang; Zheng, Zhigang

2009-04-01

The game ‘rock-paper-scissors’ model, with the consideration of the effect of the psychology of conformity, is investigated. The interaction between each two agents is global, but the strategy of the conformity is local for individuals. In the statistical opinion, the probability of the appearance of each strategy is uniform. The dynamical analysis of this model indicates that the equilibrium state may lose its stability at a threshold and is replaced by a globally oscillating state. The global oscillation is induced by the local conformity, which is originated from the synchronization of individual strategies.

Evaluating the 239Pu prompt fission neutron spectrum induced by thermal to 30 MeV neutrons

DOE PAGES

Neudecker, Denise; Talou, Patrick; Kawano, Toshihiko; ...

2016-03-15

We present a new evaluation of the 239Pu prompt fission neutron spectrum (PFNS) induced by thermal to 30 MeV neutrons. Compared to the ENDF/B-VII.1 evaluation, this one includes recently published experimental data as well as an improved and extended model description to predict PFNS. For instance, the pre-equilibrium neutron emission component to the PFNS is considered and the incident energy dependence of model parameters is parametrized more realistically. Experimental and model parameter uncertainties and covariances are estimated in detail. Also, evaluated covariances are provided between all PFNS at different incident neutron energies. In conclusion, selected evaluation results and first benchmarkmore » calculations using this evaluation are briefly discussed.« less

Predicting RNA folding thermodynamics with a reduced chain representation model

PubMed Central

CAO, SONG; CHEN, SHI-JIE

2005-01-01

Based on the virtual bond representation for the nucleotide backbone, we develop a reduced conformational model for RNA. We use the experimentally measured atomic coordinates to model the helices and use the self-avoiding walks in a diamond lattice to model the loop conformations. The atomic coordinates of the helices and the lattice representation for the loops are matched at the loop–helix junction, where steric viability is accounted for. Unlike the previous simplified lattice-based models, the present virtual bond model can account for the atomic details of realistic three-dimensional RNA structures. Based on the model, we develop a statistical mechanical theory for RNA folding energy landscapes and folding thermodynamics. Tests against experiments show that the theory can give much more improved predictions for the native structures, the thermal denaturation curves, and the equilibrium folding/unfolding pathways than the previous models. The application of the model to the P5abc region of Tetrahymena group I ribozyme reveals the misfolded intermediates as well as the native-like intermediates in the equilibrium folding process. Moreover, based on the free energy landscape analysis for each and every loop mutation, the model predicts five lethal mutations that can completely alter the free energy landscape and the folding stability of the molecule. PMID:16251382

Colloquium: Statistical mechanics of money, wealth, and income

NASA Astrophysics Data System (ADS)

Yakovenko, Victor M.; Rosser, J. Barkley, Jr.

2009-10-01

This Colloquium reviews statistical models for money, wealth, and income distributions developed in the econophysics literature since the late 1990s. By analogy with the Boltzmann-Gibbs distribution of energy in physics, it is shown that the probability distribution of money is exponential for certain classes of models with interacting economic agents. Alternative scenarios are also reviewed. Data analysis of the empirical distributions of wealth and income reveals a two-class distribution. The majority of the population belongs to the lower class, characterized by the exponential (“thermal”) distribution, whereas a small fraction of the population in the upper class is characterized by the power-law (“superthermal”) distribution. The lower part is very stable, stationary in time, whereas the upper part is highly dynamical and out of equilibrium.

Ranking nano-enabled hybrid media for simultaneous removal of contaminants with different chemistries: Pseudo-equilibrium sorption tests versus column tests.

PubMed

Custodio, Tomas; Garcia, Jose; Markovski, Jasmina; McKay Gifford, James; Hristovski, Kiril D; Olson, Larry W

2017-12-15

The underlying hypothesis of this study was that pseudo-equilibrium and column testing conditions would provide the same sorbent ranking trends although the values of sorbents' performance descriptors (e.g. sorption capacity) may vary because of different kinetics and competition effects induced by the two testing approaches. To address this hypothesis, nano-enabled hybrid media were fabricated and its removal performances were assessed for two model contaminants under multi-point batch pseudo-equilibrium and continuous-flow conditions. Calculation of simultaneous removal capacity indices (SRC) demonstrated that the more resource demanding continuous-flow tests are able to generate the same performance rankings as the ones obtained by conducing the simpler pseudo-equilibrium tests. Furthermore, continuous overlap between the 98% confidence boundaries for each SRC index trend, not only validated the hypothesis that both testing conditions provide the same ranking trends, but also pointed that SRC indices are statistically the same for each media, regardless of employed method. In scenarios where rapid screening of new media is required to obtain the best performing synthesis formulation, use of pseudo-equilibrium tests proved to be reliable. Considering that kinetics induced effects on sorption capacity must not be neglected, more resource demanding column test could be conducted only with the top performing media that exhibit the highest sorption capacity. Copyright © 2017 Elsevier B.V. All rights reserved.

Master equation theory applied to the redistribution of polarized radiation in the weak radiation field limit. V. The two-term atom

NASA Astrophysics Data System (ADS)

Bommier, Véronique

2017-11-01

Context. In previous papers of this series, we presented a formalism able to account for both statistical equilibrium of a multilevel atom and coherent and incoherent scatterings (partial redistribution). Aims: This paper provides theoretical expressions of the redistribution function for the two-term atom. This redistribution function includes both coherent (RII) and incoherent (RIII) scattering contributions with their branching ratios. Methods: The expressions were derived by applying the formalism outlined above. The statistical equilibrium equation for the atomic density matrix is first formally solved in the case of the two-term atom with unpolarized and infinitely sharp lower levels. Then the redistribution function is derived by substituting this solution for the expression of the emissivity. Results: Expressions are provided for both magnetic and non-magnetic cases. Atomic fine structure is taken into account. Expressions are also separately provided under zero and non-zero hyperfine structure. Conclusions: Redistribution functions are widely used in radiative transfer codes. In our formulation, collisional transitions between Zeeman sublevels within an atomic level (depolarizing collisions effect) are taken into account when possible (I.e., in the non-magnetic case). However, the need for a formal solution of the statistical equilibrium as a preliminary step prevents us from taking into account collisional transfers between the levels of the upper term. Accounting for these collisional transfers could be done via a numerical solution of the statistical equilibrium equation system.

A Comparison of Student Understanding of Seasons Using Inquiry and Didactic Teaching Methods

NASA Astrophysics Data System (ADS)

Ashcraft, Paul G.

2006-02-01

Student performance on open-ended questions concerning seasons in a university physical science content course was examined to note differences between classes that experienced inquiry using a 5-E lesson planning model and those that experienced the same content with a traditional, didactic lesson. The class examined is a required content course for elementary education majors and understanding the seasons is part of the university's state's elementary science standards. The two self-selected groups of students showed no statistically significant differences in pre-test scores, while there were statistically significant differences between the groups' post-test scores with those who participated in inquiry-based activities scoring higher. There were no statistically significant differences between the pre-test and the post-test for the students who experienced didactic teaching, while there were statistically significant improvements for the students who experienced the 5-E lesson.

Elastic and viscoelastic mechanical properties of brain tissues on the implanting trajectory of sub-thalamic nucleus stimulation.

PubMed

Li, Yan; Deng, Jianxin; Zhou, Jun; Li, Xueen

2016-11-01

Corresponding to pre-puncture and post-puncture insertion, elastic and viscoelastic mechanical properties of brain tissues on the implanting trajectory of sub-thalamic nucleus stimulation are investigated, respectively. Elastic mechanical properties in pre-puncture are investigated through pre-puncture needle insertion experiments using whole porcine brains. A linear polynomial and a second order polynomial are fitted to the average insertion force in pre-puncture. The Young's modulus in pre-puncture is calculated from the slope of the two fittings. Viscoelastic mechanical properties of brain tissues in post-puncture insertion are investigated through indentation stress relaxation tests for six interested regions along a planned trajectory. A linear viscoelastic model with a Prony series approximation is fitted to the average load trace of each region using Boltzmann hereditary integral. Shear relaxation moduli of each region are calculated using the parameters of the Prony series approximation. The results show that, in pre-puncture insertion, needle force almost increases linearly with needle displacement. Both fitting lines can perfectly fit the average insertion force. The Young's moduli calculated from the slope of the two fittings are worthy of trust to model linearly or nonlinearly instantaneous elastic responses of brain tissues, respectively. In post-puncture insertion, both region and time significantly affect the viscoelastic behaviors. Six tested regions can be classified into three categories in stiffness. Shear relaxation moduli decay dramatically in short time scales but equilibrium is never truly achieved. The regional and temporal viscoelastic mechanical properties in post-puncture insertion are valuable for guiding probe insertion into each region on the implanting trajectory.

Treatment of Chemical Equilibrium without Using Thermodynamics or Statistical Mechanics.

ERIC Educational Resources Information Center

Nelson, P. G.

1986-01-01

Discusses the conventional approaches to teaching about chemical equilibrium in advanced physical chemistry courses. Presents an alternative approach to the treatment of this concept by using Boltzmann's distribution law. Lists five advantages to using this method as compared with the other approaches. (TW)

Statistical approach to partial equilibrium analysis

NASA Astrophysics Data System (ADS)

Wang, Yougui; Stanley, H. E.

2009-04-01

A statistical approach to market equilibrium and efficiency analysis is proposed in this paper. One factor that governs the exchange decisions of traders in a market, named willingness price, is highlighted and constitutes the whole theory. The supply and demand functions are formulated as the distributions of corresponding willing exchange over the willingness price. The laws of supply and demand can be derived directly from these distributions. The characteristics of excess demand function are analyzed and the necessary conditions for the existence and uniqueness of equilibrium point of the market are specified. The rationing rates of buyers and sellers are introduced to describe the ratio of realized exchange to willing exchange, and their dependence on the market price is studied in the cases of shortage and surplus. The realized market surplus, which is the criterion of market efficiency, can be written as a function of the distributions of willing exchange and the rationing rates. With this approach we can strictly prove that a market is efficient in the state of equilibrium.

Edwards statistical mechanics for jammed granular matter

NASA Astrophysics Data System (ADS)

Baule, Adrian; Morone, Flaviano; Herrmann, Hans J.; Makse, Hernán A.

2018-01-01

In 1989, Sir Sam Edwards made the visionary proposition to treat jammed granular materials using a volume ensemble of equiprobable jammed states in analogy to thermal equilibrium statistical mechanics, despite their inherent athermal features. Since then, the statistical mechanics approach for jammed matter—one of the very few generalizations of Gibbs-Boltzmann statistical mechanics to out-of-equilibrium matter—has garnered an extraordinary amount of attention by both theorists and experimentalists. Its importance stems from the fact that jammed states of matter are ubiquitous in nature appearing in a broad range of granular and soft materials such as colloids, emulsions, glasses, and biomatter. Indeed, despite being one of the simplest states of matter—primarily governed by the steric interactions between the constitutive particles—a theoretical understanding based on first principles has proved exceedingly challenging. Here a systematic approach to jammed matter based on the Edwards statistical mechanical ensemble is reviewed. The construction of microcanonical and canonical ensembles based on the volume function, which replaces the Hamiltonian in jammed systems, is discussed. The importance of approximation schemes at various levels is emphasized leading to quantitative predictions for ensemble averaged quantities such as packing fractions and contact force distributions. An overview of the phenomenology of jammed states and experiments, simulations, and theoretical models scrutinizing the strong assumptions underlying Edwards approach is given including recent results suggesting the validity of Edwards ergodic hypothesis for jammed states. A theoretical framework for packings whose constitutive particles range from spherical to nonspherical shapes such as dimers, polymers, ellipsoids, spherocylinders or tetrahedra, hard and soft, frictional, frictionless and adhesive, monodisperse, and polydisperse particles in any dimensions is discussed providing insight into a unifying phase diagram for all jammed matter. Furthermore, the connection between the Edwards ensemble of metastable jammed states and metastability in spin glasses is established. This highlights the fact that the packing problem can be understood as a constraint satisfaction problem for excluded volume and force and torque balance leading to a unifying framework between the Edwards ensemble of equiprobable jammed states and out-of-equilibrium spin glasses.

DID THE INFANT R136 AND NGC 3603 CLUSTERS UNDERGO RESIDUAL GAS EXPULSION?

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

Banerjee, Sambaran; Kroupa, Pavel, E-mail: sambaran@astro.uni-bonn.de, E-mail: pavel@astro.uni-bonn.de

2013-02-10

Based on kinematic data observed for very young, massive clusters that appear to be in dynamical equilibrium, it has recently been argued that such young systems are examples of where the early residual gas expulsion did not happen or had no dynamical effect. The intriguing scenario of a star cluster forming through a single starburst has thereby been challenged. Choosing the case of the R136 cluster of the Large Magellanic Cloud, the most cited one in this context, we perform direct N-body computations that mimic the early evolution of this cluster including the gas-removal phase (on a thermal timescale). Ourmore » calculations show that under plausible initial conditions which are consistent with observational data, a large fraction (>60%) of a gas-expelled, expanding R136-like cluster is bound to regain dynamical equilibrium by its current age. Therefore, the recent measurements of velocity dispersion in the inner regions of R136, which indicate that the cluster is in dynamical equilibrium, are consistent with an earlier substantial gas expulsion of R136 followed by a rapid re-virialization (in Almost-Equal-To 1 Myr). Additionally, we find that the less massive Galactic NGC 3603 Young Cluster (NYC), with a substantially longer re-virialization time, is likely to be found to have deviated from dynamical equilibrium at its present age ( Almost-Equal-To 1 Myr). The recently obtained stellar proper motions in the central part of the NYC indeed suggest this and are consistent with the computed models. This work significantly extends previous models of the Orion Nebula Cluster which already demonstrated that the re-virialization time of young post-gas-expulsion clusters decreases with increasing pre-expulsion density.« less

Did the Infant R136 and NGC 3603 Clusters Undergo Residual Gas Expulsion?

NASA Astrophysics Data System (ADS)

Banerjee, Sambaran; Kroupa, Pavel

2013-02-01

Based on kinematic data observed for very young, massive clusters that appear to be in dynamical equilibrium, it has recently been argued that such young systems are examples of where the early residual gas expulsion did not happen or had no dynamical effect. The intriguing scenario of a star cluster forming through a single starburst has thereby been challenged. Choosing the case of the R136 cluster of the Large Magellanic Cloud, the most cited one in this context, we perform direct N-body computations that mimic the early evolution of this cluster including the gas-removal phase (on a thermal timescale). Our calculations show that under plausible initial conditions which are consistent with observational data, a large fraction (>60%) of a gas-expelled, expanding R136-like cluster is bound to regain dynamical equilibrium by its current age. Therefore, the recent measurements of velocity dispersion in the inner regions of R136, which indicate that the cluster is in dynamical equilibrium, are consistent with an earlier substantial gas expulsion of R136 followed by a rapid re-virialization (in ≈1 Myr). Additionally, we find that the less massive Galactic NGC 3603 Young Cluster (NYC), with a substantially longer re-virialization time, is likely to be found to have deviated from dynamical equilibrium at its present age (≈1 Myr). The recently obtained stellar proper motions in the central part of the NYC indeed suggest this and are consistent with the computed models. This work significantly extends previous models of the Orion Nebula Cluster which already demonstrated that the re-virialization time of young post-gas-expulsion clusters decreases with increasing pre-expulsion density.

The Fermi-Pasta-Ulam Problem and Its Underlying Integrable Dynamics

NASA Astrophysics Data System (ADS)

Benettin, G.; Christodoulidi, H.; Ponno, A.

2013-07-01

This paper is devoted to a numerical study of the familiar α+ β FPU model. Precisely, we here discuss, revisit and combine together two main ideas on the subject: (i) In the system, at small specific energy ɛ= E/ N, two well separated time-scales are present: in the former one a kind of metastable state is produced, while in the second much larger one, such an intermediate state evolves and reaches statistical equilibrium. (ii) FPU should be interpreted as a perturbed Toda model, rather than (as is typical) as a linear model perturbed by nonlinear terms. In the view we here present and support, the former time scale is the one in which FPU is essentially integrable, its dynamics being almost indistinguishable from the Toda dynamics: the Toda actions stay constant for FPU too (while the usual linear normal modes do not), the angles fill their almost invariant torus, and nothing else happens. The second time scale is instead the one in which the Toda actions significantly evolve, and statistical equilibrium is possible. We study both FPU-like initial states, in which only a few degrees of freedom are excited, and generic initial states extracted randomly from an (approximated) microcanonical distribution. The study is based on a close comparison between the behavior of FPU and Toda in various situations. The main technical novelty is the study of the correlation functions of the Toda constants of motion in the FPU dynamics; such a study allows us to provide a good definition of the equilibrium time τ, i.e. of the second time scale, for generic initial data. Our investigation shows that τ is stable in the thermodynamic limit, i.e. the limit of large N at fixed ɛ, and that by reducing ɛ (ideally, the temperature), τ approximately grows following a power law τ˜ ɛ - a , with a=5/2.

Gyrokinetic Statistical Absolute Equilibrium and Turbulence

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

Jian-Zhou Zhu and Gregory W. Hammett

2011-01-10

A paradigm based on the absolute equilibrium of Galerkin-truncated inviscid systems to aid in understanding turbulence [T.-D. Lee, "On some statistical properties of hydrodynamical and magnetohydrodynamical fields," Q. Appl. Math. 10, 69 (1952)] is taken to study gyrokinetic plasma turbulence: A finite set of Fourier modes of the collisionless gyrokinetic equations are kept and the statistical equilibria are calculated; possible implications for plasma turbulence in various situations are discussed. For the case of two spatial and one velocity dimension, in the calculation with discretization also of velocity v with N grid points (where N + 1 quantities are conserved, correspondingmore » to an energy invariant and N entropy-related invariants), the negative temperature states, corresponding to the condensation of the generalized energy into the lowest modes, are found. This indicates a generic feature of inverse energy cascade. Comparisons are made with some classical results, such as those of Charney-Hasegawa-Mima in the cold-ion limit. There is a universal shape for statistical equilibrium of gyrokinetics in three spatial and two velocity dimensions with just one conserved quantity. Possible physical relevance to turbulence, such as ITG zonal flows, and to a critical balance hypothesis are also discussed.« less

Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces.

PubMed

Spezia, Riccardo; Martínez-Nuñez, Emilio; Vazquez, Saulo; Hase, William L

2017-04-28

In this Introduction, we show the basic problems of non-statistical and non-equilibrium phenomena related to the papers collected in this themed issue. Over the past few years, significant advances in both computing power and development of theories have allowed the study of larger systems, increasing the time length of simulations and improving the quality of potential energy surfaces. In particular, the possibility of using quantum chemistry to calculate energies and forces 'on the fly' has paved the way to directly study chemical reactions. This has provided a valuable tool to explore molecular mechanisms at given temperatures and energies and to see whether these reactive trajectories follow statistical laws and/or minimum energy pathways. This themed issue collects different aspects of the problem and gives an overview of recent works and developments in different contexts, from the gas phase to the condensed phase to excited states.This article is part of the themed issue 'Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces'. © 2017 The Author(s).

Advances in Statistical and Deterministic Modeling of Wind-Driven Seas

DTIC Science & Technology

2011-09-30

Zakharov. Scales of nonlinear relaxation and balance of wind- driven seas. Geophysical Research Abstracts Vol. 13, EGU2011-2042, 2011. EGU General ...Dyachenko A. “On canonical equation for water waves” at General Assembly 2011 of the European Geosciences Union in Vienna, Austria, 03 – 08 April...scattering and equilibrium ranges in wind- generated waves with application to spectrometry, J. Geoph. Res., 92, 49715029, 1987. [3] Hsiao S.V. and

Efficient ECH-assisted plasma start-up using trapped particle configuration in the versatile experiment spherical torus

NASA Astrophysics Data System (ADS)

An, YoungHwa; Lee, Jeongwon; Jo, JongGab; Jung, Bong-Ki; Lee, HyunYeong; Chung, Kyoung-Jae; Na, Yong-Su; Hahm, T. S.; Hwang, Y. S.

2017-01-01

An efficient and robust ECH (electron cyclotron heating)-assisted plasma start-up scheme with a low loop voltage and low volt-second consumption utilizing the trapped particle configuration (TPC) has been developed in the versatile experiment spherical torus (VEST). The TPC is a mirror-like magnetic field configuration providing a vertical magnetic field in the same direction as the equilibrium field. It significantly enhances ECH pre-ionization with enhanced particle confinement due to its mirror effect, and intrinsically provides an equilibrium field with a stable decay index enabling prompt plasma current initiation. Consequently, the formation of TPC before the onset of the loop voltage allows the plasma to start up with a lower loop voltage and lower volt-second consumption as well as a wider operation range in terms of ECH pre-ionization power and H2 filling pressure. The TPC can improve the widely-used field null configuration significantly for more efficient start-up when ECH pre-ionization is used. This can then be utilized in superconducting tokamaks requiring a low loop voltage start-up, such as ITER, or in spherical tori with limited volt-seconds. The TPC can be particularly useful in superconducting tokamaks with a limited current slew-rate of superconducting PF coils, as it can save volt-second consumption before plasma current initiation by providing prompt initiation with an intrinsic stable equilibrium field.

Transport Coefficients from Large Deviation Functions

NASA Astrophysics Data System (ADS)

Gao, Chloe; Limmer, David

2017-10-01

We describe a method for computing transport coefficients from the direct evaluation of large deviation function. This method is general, relying on only equilibrium fluctuations, and is statistically efficient, employing trajectory based importance sampling. Equilibrium fluctuations of molecular currents are characterized by their large deviation functions, which is a scaled cumulant generating function analogous to the free energy. A diffusion Monte Carlo algorithm is used to evaluate the large deviation functions, from which arbitrary transport coefficients are derivable. We find significant statistical improvement over traditional Green-Kubo based calculations. The systematic and statistical errors of this method are analyzed in the context of specific transport coefficient calculations, including the shear viscosity, interfacial friction coefficient, and thermal conductivity.

Graphical tests for Hardy-Weinberg equilibrium based on the ternary plot.

PubMed

Graffelman, Jan; Camarena, Jair Morales

2008-01-01

We design a graphical test for Hardy-Weinberg equilibrium. This can circumvent the calculation of p values and the statistical (non)significance of a large number of bi-allelic markers can be inferred from their position in a graph. By rewriting expressions for the chi(2) statistic (with and without continuity correction) in terms of the heterozygote frequency an acceptance region for Hardy-Weinberg equilibrium is obtained that can be depicted in a ternary plot. We obtain equations for curves in the ternary plot that separate markers that are out of Hardy-Weinberg equilibrium from those that are in equilibrium. The curves depend on the chosen significance level, the sample size and on a continuity correction parameter. Some examples of graphical tests using a set of 106 SNPs on the long arm of human chromosome 22 are described. Significant markers and poor markers with a lot of missing values are easily identified in the proposed plots. R software for making the diagrams is provided. The proposed graphs can be used as control charts for spotting problematic markers in large scale genotyping studies, and constitute an excellent tool for the graphical exploration of bi-allelic marker data. (c) 2007 S. Karger AG, Basel.

Statistical Evaluation of CRM-Simulated Cloud and Precipitation Structures Using Multi- sensor TRMM Measurements and Retrievals

NASA Astrophysics Data System (ADS)

Posselt, D.; L'Ecuyer, T.; Matsui, T.

2009-05-01

Cloud resolving models are typically used to examine the characteristics of clouds and precipitation and their relationship to radiation and the large-scale circulation. As such, they are not required to reproduce the exact location of each observed convective system, much less each individual cloud. Some of the most relevant information about clouds and precipitation is provided by instruments located on polar-orbiting satellite platforms, but these observations are intermittent "snapshots" in time, making assessment of model performance challenging. In contrast to direct comparison, model results can be evaluated statistically. This avoids the requirement for the model to reproduce the observed systems, while returning valuable information on the performance of the model in a climate-relevant sense. The focus of this talk is a model evaluation study, in which updates to the microphysics scheme used in a three-dimensional version of the Goddard Cumulus Ensemble (GCE) model are evaluated using statistics of observed clouds, precipitation, and radiation. We present the results of multiday (non-equilibrium) simulations of organized deep convection using single- and double-moment versions of a the model's cloud microphysical scheme. Statistics of TRMM multi-sensor derived clouds, precipitation, and radiative fluxes are used to evaluate the GCE results, as are simulated TRMM measurements obtained using a sophisticated instrument simulator suite. We present advantages and disadvantages of performing model comparisons in retrieval and measurement space and conclude by motivating the use of data assimilation techniques for analyzing and improving model parameterizations.

Primarily Statistics: Developing an Introductory Statistics Course for Pre-Service Elementary Teachers

ERIC Educational Resources Information Center

Green, Jennifer L.; Blankenship, Erin E.

2013-01-01

We developed an introductory statistics course for pre-service elementary teachers. In this paper, we describe the goals and structure of the course, as well as the assessments we implemented. Additionally, we use example course work to demonstrate pre-service teachers' progress both in learning statistics and as novice teachers. Overall, the…

Stochastic Spatial Models in Ecology: A Statistical Physics Approach

NASA Astrophysics Data System (ADS)

Pigolotti, Simone; Cencini, Massimo; Molina, Daniel; Muñoz, Miguel A.

2018-07-01

Ecosystems display a complex spatial organization. Ecologists have long tried to characterize them by looking at how different measures of biodiversity change across spatial scales. Ecological neutral theory has provided simple predictions accounting for general empirical patterns in communities of competing species. However, while neutral theory in well-mixed ecosystems is mathematically well understood, spatial models still present several open problems, limiting the quantitative understanding of spatial biodiversity. In this review, we discuss the state of the art in spatial neutral theory. We emphasize the connection between spatial ecological models and the physics of non-equilibrium phase transitions and how concepts developed in statistical physics translate in population dynamics, and vice versa. We focus on non-trivial scaling laws arising at the critical dimension D = 2 of spatial neutral models, and their relevance for biological populations inhabiting two-dimensional environments. We conclude by discussing models incorporating non-neutral effects in the form of spatial and temporal disorder, and analyze how their predictions deviate from those of purely neutral theories.

Stochastic Spatial Models in Ecology: A Statistical Physics Approach

NASA Astrophysics Data System (ADS)

Pigolotti, Simone; Cencini, Massimo; Molina, Daniel; Muñoz, Miguel A.

2017-11-01

Ecosystems display a complex spatial organization. Ecologists have long tried to characterize them by looking at how different measures of biodiversity change across spatial scales. Ecological neutral theory has provided simple predictions accounting for general empirical patterns in communities of competing species. However, while neutral theory in well-mixed ecosystems is mathematically well understood, spatial models still present several open problems, limiting the quantitative understanding of spatial biodiversity. In this review, we discuss the state of the art in spatial neutral theory. We emphasize the connection between spatial ecological models and the physics of non-equilibrium phase transitions and how concepts developed in statistical physics translate in population dynamics, and vice versa. We focus on non-trivial scaling laws arising at the critical dimension D = 2 of spatial neutral models, and their relevance for biological populations inhabiting two-dimensional environments. We conclude by discussing models incorporating non-neutral effects in the form of spatial and temporal disorder, and analyze how their predictions deviate from those of purely neutral theories.

Study of (n,2n) reaction on 191,193Ir isotopes and isomeric cross section ratios

NASA Astrophysics Data System (ADS)

Vlastou, R.; Kalamara, A.; Kokkoris, M.; Patronis, N.; Serris, M.; Georgoulakis, M.; Hassapoglou, S.; Kobothanasis, K.; Axiotis, M.; Lagoyannis, A.

2017-09-01

The cross section of 191Ir(n,2n)190Irg+m1 and 191Ir(n,2n)190Irm2 reactions has been measured at 17.1 and 20.9 MeV neutron energies at the 5.5 MV tandem T11/25 Accelerator Laboratory of NCSR "Demokritos", using the activation method. The neutron beams were produced by means of the 3H(d,n)4He reaction at a flux of the order of 2 × 105 n/cm2s. The neutron flux has been deduced implementing the 27Al(n,α) reaction, while the flux variation of the neutron beam was monitored by using a BF3 detector. The 193Ir(n,2n)192Ir reaction cross section has also been determined, taking into account the contribution from the contaminant 191Ir(n,γ)192Ir reaction. The correction method is based on the existing data in ENDF for the contaminant reaction, convoluted with the neutron spectra which have been extensively studied by means of simulations using the NeusDesc and MCNP codes. Statistical model calculations using the code EMPIRE 3.2.2 and taking into account pre-equilibrium emission, have been performed on the data measured in this work as well as on data reported in literature.

a Study on 4 Reactions Forming 46Ti*

NASA Astrophysics Data System (ADS)

Cicerchia, M.; Marchi, T.; Gramegna, F.; Cinausero, M.; Fabris, D.; Mantovani, G.; Degerlier, M.; Morelli, L.; Bruno, M.; DAgostino, M.; Frosin, C.; Barlini, S.; Piantelli, S.; Valdrè, S.; Bini, M.; Pasquali, G.; Casini, G.; Pastore, G.; Gruyer, D.; Ottanelli, P.; Camaiani, A.; Gelli, N.; Olmi, A.; Poggi, G.; Lombardo, I.; Dell'Aquila, D.; Cieplicka-Orynczak, N.

2018-02-01

The NUCL-EX collaboration is carrying out an extensive research program on preequilibrium emission of light charged particles from hot nuclei. The ultimate goal is to study how cluster structures affect nuclear reactions [1,2,3,4]. Indeed, a strong correlation between nuclear structure and reaction dynamics emerges when some nucleons or clusters of nucleons are emitted or captured [5]. At this purpose, the four reactions 16O+30Si, 16O+30Si, 18O+28Si and 19F +27Al have been measured at about 120 MeV projectile energy. Experimental data were collected at Legnaro National Laboratories, using the GARFIELD+RCo array, fully equipped with digital electronics [6]. Following an initial identification of particles and the energy calibration procedures, the complete analysis is being performed on an event-by-event basis. Experimental data are then compared to the theoretical predictions where events are generated by numerical codes based on pre-equilibrium and statistical models and then filtered through a software replica of the setup. Differences between the experimental data and the predicted data put into evidence effects related to the entrance channel and to the cluster nature of the colliding ions. After a general introduction on the experimental campaign, this contribution will focus on the preliminary results obtained so far.

Thermodynamic modeling using BINGO-ANTIDOTE: A new strategy to investigate metamorphic rocks

NASA Astrophysics Data System (ADS)

Lanari, Pierre; Duesterhoeft, Erik

2016-04-01

BINGO-ANTIDOTE is a new program, combing the achievements of the two petrological software packages XMAPTOOLS[1] and THERIAK-DOMINO[2]. XMAPTOOLS affords information about compositional zoning in mineral and local bulk composition of domains at the thin sections scale. THERIAK-DOMINO calculates equilibrium phase assemblages from given bulk rock composition, temperature T and pressure P. Primarily BINGO-ANTIDOTE can be described as an inverse THERIAK-DOMINO, because it uses the information provided by XMAPTOOLS to calculate the probable P-T equilibrium conditions of metamorphic rocks. Consequently, the introduced program combines the strengths of forward Gibbs free energy minimization models with the intuitive output of inverse thermobarometry models. In order to get "best" P-T equilibrium conditions of a metamorphic rock sample and thus estimating the degree of agreement between the observed and calculated mineral assemblage, it is critical to define a reliable scoring strategy. BINGO uses the THERIAKD ADD-ON[3] (Duesterhoeft and de Capitani, 2013) and is a flexible model scorer with 3+1 evaluation criteria. These criteria are the statistical agreement between the observed and calculated mineral-assemblage, -proportions (vol%) and -composition (mol). Additionally, a total likelihood, consisting of the first three criteria, allows the user an evaluation of the most probable equilibrium P-T condition. ANTIDOTE is an interactive user interface, displaying the 3+1 evaluation criteria as probability P-T-maps. It can be used with and without XMAPTOOLS. As a stand-alone program, the user is able to give the program macroscopic observations (i.e., mineral names and proportions), which ANTIDOTE converts to a readable BINGO input. In this manner, the use of BINGO-ANTIDOTE opens up thermodynamics to students and people with only a basic knowledge of phase diagrams and thermodynamic modeling techniques. This presentation introduces BINGO-ANTIDOTE and includes typical examples of its functionality, such as the determination of P-T conditions of high-grade rocks. BINGO-ANTIDOTE is still under development and will soon be freely available online. References: [1] Lanari P., Vidal O., De Andrade V., Dubacq B., Lewin E., Grosch E. G. and Schwartz S. (2013) XMapTools: a MATLAB©-based program for electron microprobe X-ray image processing and geothermobarometry. Comput. Geosci. 62, 227-240. [2] de Capitani C. and Petrakakis K. (2010) The computation of equilibrium assemblage diagrams with Theriak/Domino software. Am. Mineral. 95, 1006-1016. [3] Duesterhoeft E. and de Capitani C. (2013) Theriak_D: An add-on to implement equilibrium computations in geodynamic models. Geochem. Geophys. Geosyst. 14, 4962-4967.

The Effects of Pre-Lecture Quizzes on Test Anxiety and Performance in a Statistics Course

ERIC Educational Resources Information Center

Brown, Michael J.; Tallon, Jennifer

2015-01-01

The purpose of our study was to examine the effects of pre-lecture quizzes in a statistics course. Students (N = 70) from 2 sections of an introductory statistics course served as participants in this study. One section completed pre-lecture quizzes whereas the other section did not. Completing pre-lecture quizzes was associated with improved exam…

What Can Reinforcement Learning Teach Us About Non-Equilibrium Quantum Dynamics

NASA Astrophysics Data System (ADS)

Bukov, Marin; Day, Alexandre; Sels, Dries; Weinberg, Phillip; Polkovnikov, Anatoli; Mehta, Pankaj

Equilibrium thermodynamics and statistical physics are the building blocks of modern science and technology. Yet, our understanding of thermodynamic processes away from equilibrium is largely missing. In this talk, I will reveal the potential of what artificial intelligence can teach us about the complex behaviour of non-equilibrium systems. Specifically, I will discuss the problem of finding optimal drive protocols to prepare a desired target state in quantum mechanical systems by applying ideas from Reinforcement Learning [one can think of Reinforcement Learning as the study of how an agent (e.g. a robot) can learn and perfect a given policy through interactions with an environment.]. The driving protocols learnt by our agent suggest that the non-equilibrium world features possibilities easily defying intuition based on equilibrium physics.

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.

Equilibrium Beach Profiles on the East and West U.S. Coasts

NASA Astrophysics Data System (ADS)

Ludka, B. C.; Guza, R. T.; McNinch, J. E.; O'Reilly, W.

2012-12-01

Beach elevation change observations from the United States west and east coasts are used to identify statistically the dominant cross-shore patterns in sand level fluctuations, and these changes are related to equilibrium beach profile concepts. Three to seven years of observations at four beaches in Southern California include monthly surveys of the subaerial (near MSL) beach, and quarterly surveys from the backbeach to about 8m depth. At Duck, North Carolina, observations include 31 years of monthly surveys from the dunes to about 8m depth. On the Southern California beaches, the dominant seasonal pattern is subaerial erosion in winter and accretion in summer. Seasonal fluctuations of 3m in shoreline vertical sand levels, and 50m in subaerial beach width, are not uncommon. The sand eroded from the shoreline in winter is stored in an offshore sand bar and returns to the beach face in summer. Wave conditions in Southern California also vary seasonally, with energetic waves arriving from the north in winter, and lower energy, longer period southerly swell arriving in summer. A spectral refraction model, initialized with a regional network of directional wave buoys, is used to estimate hourly wave conditions, in 10m water depth. Using an equilibrium hypothesis, that the shoreline (defined as the cross-shore location of the MSL contour) change rate depends on the wave energy and the wave energy disequilibrium, Yates (2009) modeled the time-varying shoreline location at several Southern California beaches with significant skill. The four free model parameters were calibrated to fit observations. Following Yates (2009), we extend the equilibrium shoreline model to include the horizontal displacement of other elevation contours. At the Southern California sites, the modeled contour translation depends on the incident wave energy, the present contour configuration, and observation-based estimates of the contour behavior (based on EOF spatial amplitudes). At Duck, seasonal variations of the wave field (measured immediately offshore) are large, but shoreline changes (usually <30cm) are smaller than in Southern California. Maximum vertical variations occur just seaward of the shoreline and the nearshore bathymetry is often barred. Plant (1999) show that bar crest position at Duck has equilibrium-like behavior. We will present the results of equilibrium shoreline and profile modeling at Duck. At both sites, we diagnose sources (e.g. grain size and incident waves) of the sometimes strong observed alongshore variations in sand level change patterns. Funding was provided by the US Army Corps of Engineers and the California Department of Boating and Waterways. REFERENCES Plant, N. G., R. A. Holman, M. H. Freilich, and W. A. Birkemeier (1999), A simple model for interannual sandbar behavior, J. Geophys. Res., 104(C7), 15,755-15,776. Yates, M. L., R. T. Guza, and W. C. O'Reilly (2009), Equilibrium shoreline response: Observations and modeling, J. Geophys. Res., 114, C09014.

Thermodynamic equilibrium with acceleration and the Unruh effect

NASA Astrophysics Data System (ADS)

Becattini, F.

2018-04-01

We address the problem of thermodynamic equilibrium with constant acceleration along the velocity field lines in a quantum relativistic statistical mechanics framework. We show that for a free scalar quantum field, after vacuum subtraction, all mean values vanish when the local temperature T is as low as the Unruh temperature TU=A /2 π where A is the magnitude of the acceleration four-vector. We argue that the Unruh temperature is an absolute lower bound for the temperature of any accelerated fluid at global thermodynamic equilibrium. We discuss the conditions of this bound to be applicable in a local thermodynamic equilibrium situation.

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.

Occupation times and ergodicity breaking in biased continuous time random walks

NASA Astrophysics Data System (ADS)

Bel, Golan; Barkai, Eli

2005-12-01

Continuous time random walk (CTRW) models are widely used to model diffusion in condensed matter. There are two classes of such models, distinguished by the convergence or divergence of the mean waiting time. Systems with finite average sojourn time are ergodic and thus Boltzmann-Gibbs statistics can be applied. We investigate the statistical properties of CTRW models with infinite average sojourn time; in particular, the occupation time probability density function is obtained. It is shown that in the non-ergodic phase the distribution of the occupation time of the particle on a given lattice point exhibits bimodal U or trimodal W shape, related to the arcsine law. The key points are as follows. (a) In a CTRW with finite or infinite mean waiting time, the distribution of the number of visits on a lattice point is determined by the probability that a member of an ensemble of particles in equilibrium occupies the lattice point. (b) The asymmetry parameter of the probability distribution function of occupation times is related to the Boltzmann probability and to the partition function. (c) The ensemble average is given by Boltzmann-Gibbs statistics for either finite or infinite mean sojourn time, when detailed balance conditions hold. (d) A non-ergodic generalization of the Boltzmann-Gibbs statistical mechanics for systems with infinite mean sojourn time is found.

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

NASA Astrophysics Data System (ADS)

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

2001-05-01

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

Many-Body Localization and Thermalization in Quantum Statistical Mechanics

NASA Astrophysics Data System (ADS)

Nandkishore, Rahul; Huse, David A.

2015-03-01

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

Soil Moisture and the Persistence of North American Drought.

NASA Astrophysics Data System (ADS)

Oglesby, Robert J.; Erickson, David J., III

1989-11-01

We describe numerical sensitivity experiments exploring the effects of soil moisture on North American summertime climate using the NCAR CCMI, a 12-layer global atmospheric general circulation model. In particular. the hypothesis that reduced soil moisture may help induce and amplify warm, dry summers over midlatitude continental interiors is examined. Equilibrium climate statistics are computed for the perpetual July model response to imposed soil moisture anomalies over North America between 36° and 49°N. In addition, the persistence of imposed soil moisture anomalies is examined through use of the seasonal cycle mode of operation with use of various initial atmospheric states both equilibrated and nonequilibrated to the initial soil moisture anomaly.The climate statistics generated by thew model simulations resemble in a general way those of the summer of 1988, when extensive heat and drought occurred over much of North America. A reduction in soil moisture in the model leads to an increase in surface temperature, lower surface pressure, increased ridging aloft, and a northward shift of the jet stream. Low-level moisture advection from the Gulf of Mexico is important in determining where persistent soil moisture deficits can be maintained. In seasonal cycle simulations, it lock longer for an initially unequilibrated atmosphere to respond to the imposed soil moisture anomaly, via moisture transport from the Gulf of Mexico, than when initially the atmosphere was in equilibrium with the imposed anomaly., i.e., the initial state was obtained from the appropriate perpetual July simulation. The results demonstrate the important role of soil moisture in prolonging and/or amplifying North American summertime drought.

Trouble with diffusion: Reassessing hillslope erosion laws with a particle-based model

NASA Astrophysics Data System (ADS)

Tucker, Gregory E.; Bradley, D. Nathan

2010-03-01

Many geomorphic systems involve a broad distribution of grain motion length scales, ranging from a few particle diameters to the length of an entire hillslope or stream. Studies of analogous physical systems have revealed that such broad motion distributions can have a significant impact on macroscale dynamics and can violate the assumptions behind standard, local gradient flux laws. Here, a simple particle-based model of sediment transport on a hillslope is used to study the relationship between grain motion statistics and macroscopic landform evolution. Surface grains are dislodged by random disturbance events with probabilities and distances that depend on local microtopography. Despite its simplicity, the particle model reproduces a surprisingly broad range of slope forms, including asymmetric degrading scarps and cinder cone profiles. At low slope angles the dynamics are diffusion like, with a short-range, thin-tailed hop length distribution, a parabolic, convex upward equilibrium slope form, and a linear relationship between transport rate and gradient. As slope angle steepens, the characteristic grain motion length scale begins to approach the length of the slope, leading to planar equilibrium forms that show a strongly nonlinear correlation between transport rate and gradient. These high-probability, long-distance motions violate the locality assumption embedded in many common gradient-based geomorphic transport laws. The example of a degrading scarp illustrates the potential for grain motion dynamics to vary in space and time as topography evolves. This characteristic renders models based on independent, stationary statistics inapplicable. An accompanying analytical framework based on treating grain motion as a survival process is briefly outlined.

OHD/HL - XEFS

Science.gov Websites

Assimilator Ensemble Post-processor (EnsPost) Hydrologic Model Output Statistics (HMOS) Ensemble Verification capabilities (see diagram below): the Ensemble Pre-processor, the Ensemble Post-processor, the Hydrologic Model (OpenDA, http://www.openda.org/joomla/index.php) to be used within the CHPS environment. Ensemble Post

Helium emission from model flare layers. [of outer solar atmosphere

NASA Technical Reports Server (NTRS)

Kulander, J. I.

1976-01-01

The emission of visible and UV He I and He II line radiation from a plane-parallel model flare layer characterized by electron temperatures of 10,000 to 50,000 K and electron densities of 10 to the 10th power to 10 to the 15th power per cu cm is analyzed by solving the statistical-equilibrium equations for a 30-level He I-II-III system, using parametric representations of the line and continuum radiation fields. The atomic model was chosen to provide accurate solutions for the first two resonance lines of He I and He II as well as for the D3 and 10,830-A lines of He I. Reaction rates are discussed, and sample solutions to the steady-state population equations are given for a generally optically thin gas assumed to be irradiated over 2pi sr by a blackbody spectrum at 6000 K. Specific results are examined for ionization equilibrium, level populations, approximate optical depths of a 1000-km-thick flare layer, line intensities, and upper-level population rates.

On the importance of variable soil depth and process representation in the modeling of shallow landslide initiation

NASA Astrophysics Data System (ADS)

Fatichi, S.; Burlando, P.; Anagnostopoulos, G.

2014-12-01

Sub-surface hydrology has a dominant role on the initiation of rainfall-induced landslides, since changes in the soil water potential affect soil shear strength and thus apparent cohesion. Especially on steep slopes and shallow soils, loss of shear strength can lead to failure even in unsaturated conditions. A process based model, HYDROlisthisis, characterized by high resolution in space and, time is developed to investigate the interactions between surface and subsurface hydrology and shallow landslide initiation. Specifically, 3D variably saturated flow conditions, including soil hydraulic hysteresis and preferential flow, are simulated for the subsurface flow, coupled with a surface runoff routine. Evapotranspiration and specific root water uptake are taken into account for continuous simulations of soil water content during storm and inter-storm periods. The geotechnical component of the model is based on a multidimensional limit equilibrium analysis, which takes into account the basic principles of unsaturated soil mechanics. The model is applied to a small catchment in Switzerland historically prone to rainfall-triggered landslides. A series of numerical simulations were carried out with various boundary conditions (soil depths) and using hydrological and geotechnical components of different complexity. Specifically, the sensitivity to the inclusion of preferential flow and soil hydraulic hysteresis was tested together with the replacement of the infinite slope assumption with a multi-dimensional limit equilibrium analysis. The effect of the different model components on model performance was assessed using accuracy statistics and Receiver Operating Characteristic (ROC) curve. The results show that boundary conditions play a crucial role in the model performance and that the introduced hydrological (preferential flow and soil hydraulic hysteresis) and geotechnical components (multidimensional limit equilibrium analysis) considerably improve predictive capabilities in the presented case study.

Unbiased Rare Event Sampling in Spatial Stochastic Systems Biology Models Using a Weighted Ensemble of Trajectories

PubMed Central

Donovan, Rory M.; Tapia, Jose-Juan; Sullivan, Devin P.; Faeder, James R.; Murphy, Robert F.; Dittrich, Markus; Zuckerman, Daniel M.

2016-01-01

The long-term goal of connecting scales in biological simulation can be facilitated by scale-agnostic methods. We demonstrate that the weighted ensemble (WE) strategy, initially developed for molecular simulations, applies effectively to spatially resolved cell-scale simulations. The WE approach runs an ensemble of parallel trajectories with assigned weights and uses a statistical resampling strategy of replicating and pruning trajectories to focus computational effort on difficult-to-sample regions. The method can also generate unbiased estimates of non-equilibrium and equilibrium observables, sometimes with significantly less aggregate computing time than would be possible using standard parallelization. Here, we use WE to orchestrate particle-based kinetic Monte Carlo simulations, which include spatial geometry (e.g., of organelles, plasma membrane) and biochemical interactions among mobile molecular species. We study a series of models exhibiting spatial, temporal and biochemical complexity and show that although WE has important limitations, it can achieve performance significantly exceeding standard parallel simulation—by orders of magnitude for some observables. PMID:26845334

General response formula and application to topological insulator in quantum open system.

PubMed

Shen, H Z; Qin, M; Shao, X Q; Yi, X X

2015-11-01

It is well-known that the quantum linear response theory is based on the first-order perturbation theory for a system in thermal equilibrium. Hence, this theory breaks down when the system is in a steady state far from thermal equilibrium and the response up to higher order in perturbation is not negligible. In this paper, we develop a nonlinear response theory for such quantum open system. We first formulate this theory in terms of general susceptibility, after which we apply it to the derivation of Hall conductance for open system at finite temperature. As an example, the Hall conductance of the two-band model is derived. Then we calculate the Hall conductance for a two-dimensional ferromagnetic electron gas and a two-dimensional lattice model. The calculations show that the transition points of topological phase are robust against the environment. Our results provide a promising platform for the coherent manipulation of the nonlinear response in quantum open system, which has potential applications for quantum information processing and statistical physics.

Enhancement of low-temperature thermometry by strong coupling

NASA Astrophysics Data System (ADS)

Correa, Luis A.; Perarnau-Llobet, Martí; Hovhannisyan, Karen V.; Hernández-Santana, Senaida; Mehboudi, Mohammad; Sanpera, Anna

2017-12-01

We consider the problem of estimating the temperature T of a very cold equilibrium sample. The temperature estimates are drawn from measurements performed on a quantum Brownian probe strongly coupled to it. We model this scenario by resorting to the canonical Caldeira-Leggett Hamiltonian and find analytically the exact stationary state of the probe for arbitrary coupling strength. In general, the probe does not reach thermal equilibrium with the sample, due to their nonperturbative interaction. We argue that this is advantageous for low-temperature thermometry, as we show in our model that (i) the thermometric precision at low T can be significantly enhanced by strengthening the probe-sampling coupling, (ii) the variance of a suitable quadrature of our Brownian thermometer can yield temperature estimates with nearly minimal statistical uncertainty, and (iii) the spectral density of the probe-sample coupling may be engineered to further improve thermometric performance. These observations may find applications in practical nanoscale thermometry at low temperatures—a regime which is particularly relevant to quantum technologies.

Non-LTE CO, revisited

NASA Technical Reports Server (NTRS)

Ayres, Thomas R.; Wiedemann, Gunter R.

1989-01-01

A more extensive and detailed non-LTE simulation of the Delta v = 1 bands of CO than attempted previously is reported. The equations of statistical equilibrium are formulated for a model molecule containing 10 bound vibrational levels, each split into 121 rotational substates and connected by more than 1000 radiative transitions. Solutions are obtained for self-consistent populations and radiation fields by iterative application of the 'Lambda-operator' to an initial LTE distribution. The formalism is used to illustrate models of the sun and Arcturus. For the sun, negligible departures from LTE are found in either a theoretical radiative-equilibrium photosphere with outwardly falling temperatures in its highest layers or in a semiempirical hot chromosphere that reproduces the spatially averaged emission cores of Ca II H and K. The simulations demonstrate that the puzzling 'cool cores' of the CO Delta V = 1 bands observed in limb spectra of the sun and in flux spectra of Arcturus cannot be explained simply by non-LTE scattering effects.

Galactic evolution of copper in the light of NLTE computations

NASA Astrophysics Data System (ADS)

Andrievsky, S.; Bonifacio, P.; Caffau, E.; Korotin, S.; Spite, M.; Spite, F.; Sbordone, L.; Zhukova, A. V.

2018-01-01

We have developed a model atom for Cu with which we perform statistical equilibrium computations that allow us to compute the line formation of Cu I lines in stellar atmospheres without assuming local thermodynamic equilibrium (LTE). We validate this model atom by reproducing the observed line profiles of the Sun, Procyon and 11 metal-poor stars. Our sample of stars includes both dwarfs and giants. Over a wide range of stellar parameters, we obtain excellent agreement among different Cu I lines. The 11 metal-poor stars have iron abundances in the range - 4.2 ≤ [Fe/H] ≤ -1.4, the weighted mean of the [Cu/Fe] ratios is -0.22 dex, with a scatter of -0.15 dex. This is very different from the results from LTE analysis (the difference between NLTE and LTE abundances reaches 1 dex) and in spite of the small size of our sample, it prompts for a revision of the Galactic evolution of Cu.

Ecological optimality in water-limited natural soil-vegetation systems. I - Theory and hypothesis

NASA Technical Reports Server (NTRS)

Eagleson, P. S.

1982-01-01

The solution space of an approximate statistical-dynamic model of the average annual water balance is explored with respect to the hydrologic parameters of both soil and vegetation. Within the accuracy of this model it is shown that water-limited natural vegetation systems are in stable equilibrium with their climatic and pedologic environments when the canopy density and species act to minimize average water demand stress. Theory shows a climatic limit to this equilibrium above which it is hypothesized that ecological pressure is toward maximization of biomass productivity. It is further hypothesized that natural soil-vegetation systems will develop gradually and synergistically, through vegetation-induced changes in soil structure, toward a set of hydraulic soil properties for which the minimum stress canopy density of a given species is maximum in a given climate. Using these hypotheses, only the soil effective porosity need be known to determine the optimum soil and vegetation parameters in a given climate.

Statistical analysis of modeling error in structural dynamic systems

NASA Technical Reports Server (NTRS)

Hasselman, T. K.; Chrostowski, J. D.

1990-01-01

The paper presents a generic statistical model of the (total) modeling error for conventional space structures in their launch configuration. Modeling error is defined as the difference between analytical prediction and experimental measurement. It is represented by the differences between predicted and measured real eigenvalues and eigenvectors. Comparisons are made between pre-test and post-test models. Total modeling error is then subdivided into measurement error, experimental error and 'pure' modeling error, and comparisons made between measurement error and total modeling error. The generic statistical model presented in this paper is based on the first four global (primary structure) modes of four different structures belonging to the generic category of Conventional Space Structures (specifically excluding large truss-type space structures). As such, it may be used to evaluate the uncertainty of predicted mode shapes and frequencies, sinusoidal response, or the transient response of other structures belonging to the same generic category.

Simulating Metabolism with Statistical Thermodynamics

PubMed Central

Cannon, William R.

2014-01-01

New methods are needed for large scale modeling of metabolism that predict metabolite levels and characterize the thermodynamics of individual reactions and pathways. Current approaches use either kinetic simulations, which are difficult to extend to large networks of reactions because of the need for rate constants, or flux-based methods, which have a large number of feasible solutions because they are unconstrained by the law of mass action. This report presents an alternative modeling approach based on statistical thermodynamics. The principles of this approach are demonstrated using a simple set of coupled reactions, and then the system is characterized with respect to the changes in energy, entropy, free energy, and entropy production. Finally, the physical and biochemical insights that this approach can provide for metabolism are demonstrated by application to the tricarboxylic acid (TCA) cycle of Escherichia coli. The reaction and pathway thermodynamics are evaluated and predictions are made regarding changes in concentration of TCA cycle intermediates due to 10- and 100-fold changes in the ratio of NAD+:NADH concentrations. Finally, the assumptions and caveats regarding the use of statistical thermodynamics to model non-equilibrium reactions are discussed. PMID:25089525

Simulating metabolism with statistical thermodynamics.

PubMed

Cannon, William R

2014-01-01

New methods are needed for large scale modeling of metabolism that predict metabolite levels and characterize the thermodynamics of individual reactions and pathways. Current approaches use either kinetic simulations, which are difficult to extend to large networks of reactions because of the need for rate constants, or flux-based methods, which have a large number of feasible solutions because they are unconstrained by the law of mass action. This report presents an alternative modeling approach based on statistical thermodynamics. The principles of this approach are demonstrated using a simple set of coupled reactions, and then the system is characterized with respect to the changes in energy, entropy, free energy, and entropy production. Finally, the physical and biochemical insights that this approach can provide for metabolism are demonstrated by application to the tricarboxylic acid (TCA) cycle of Escherichia coli. The reaction and pathway thermodynamics are evaluated and predictions are made regarding changes in concentration of TCA cycle intermediates due to 10- and 100-fold changes in the ratio of NAD+:NADH concentrations. Finally, the assumptions and caveats regarding the use of statistical thermodynamics to model non-equilibrium reactions are discussed.

A two-layer composite model of the vocal fold lamina propria for fundamental frequency regulation.

PubMed

Zhang, Kai; Siegmund, Thomas; Chan, Roger W

2007-08-01

The mechanical properties of the vocal fold lamina propria, including the vocal fold cover and the vocal ligament, play an important role in regulating the fundamental frequency of human phonation. This study examines the equilibrium hyperelastic tensile deformation behavior of cover and ligament specimens isolated from excised human larynges. Ogden's hyperelastic model is used to characterize the tensile stress-stretch behaviors at equilibrium. Several statistically significant differences in the mechanical response differentiating cover and ligament, as well as gender are found. Fundamental frequencies are predicted from a string model and a beam model, both accounting for the cover and the ligament. The beam model predicts nonzero F(0) for the unstretched state of the vocal fold. It is demonstrated that bending stiffness significantly contributes to the predicted F(0), with the ligament contributing to a higher F(0), especially in females. Despite the availability of only a small data set, the model predicts an age dependence of F(0) in males in agreement with experimental findings. Accounting for two mechanisms of fundamental frequency regulation--vocal fold posturing (stretching) and extended clamping--brings predicted F(0) close to the lower bound of the human phonatory range. Advantages and limitations of the current model are discussed.

The Fermi-Pasta-Ulam System as a Model for Glasses

NASA Astrophysics Data System (ADS)

Carati, A.; Maiocchi, A.; Galgani, L.; Amati, G.

2015-12-01

We show that the standard Fermi-Pasta-Ulam system, with a suitable choice for the interparticle potential, constitutes a model for glasses, and indeed an extremely simple and manageable one. Indeed, it allows one to describe the landscape of the minima of the potential energy and to deal concretely with any one of them, determining the spectrum of frequencies and the normal modes. A relevant role is played by the harmonic energy {E} relative to a given minimum, i.e., the expansion of the Hamiltonian about the minimum up to second order. Indeed we find that there exists an energy threshold in {E} such that below it the harmonic energy {E} appears to be an approximate integral of motion for the whole observation time. Consequently, the system remains trapped near the minimum, in what may be called a vitreous or glassy state. Instead, for larger values of {E} the system rather quickly relaxes to a final equilibrium state. Moreover we find that the vitreous states present peculiar statistical behaviors, still involving the harmonic energy {E}. Indeed, the vitreous states are described by a Gibbs distribution with an effective Hamiltonian close to {E} and with a suitable effective inverse temperature. The final equilibrium state presents instead statistical properties which are in very good agreement with the Gibbs distribution relative to the full Hamiltonian of the system.

Equation of state of detonation products based on statistical mechanical theory

NASA Astrophysics Data System (ADS)

Zhao, Yanhong; Liu, Haifeng; Zhang, Gongmu; Song, Haifeng

2015-06-01

The equation of state (EOS) of gaseous detonation products is calculated using Ross's modification of hard-sphere variation theory and the improved one-fluid van der Waals mixture model. The condensed phase of carbon is a mixture of graphite, diamond, graphite-like liquid and diamond-like liquid. For a mixed system of detonation products, the free energy minimization principle is used to calculate the equilibrium compositions of detonation products by solving chemical equilibrium equations. Meanwhile, a chemical equilibrium code is developed base on the theory proposed in this article, and then it is used in the three typical calculations as follow: (i) Calculation for detonation parameters of explosive, the calculated values of detonation velocity, the detonation pressure and the detonation temperature are in good agreement with experimental ones. (ii) Calculation for isentropic unloading line of RDX explosive, whose starting points is the CJ point. Comparison with the results of JWL EOS it is found that the calculated value of gamma is monotonically decreasing using the presented theory in this paper, while double peaks phenomenon appears using JWL EOS.

Equation of state of detonation products based on statistical mechanical theory

NASA Astrophysics Data System (ADS)

Zhao, Yanhong; Liu, Haifeng; Zhang, Gongmu; Song, Haifeng; Iapcm Team

2013-06-01

The equation of state (EOS) of gaseous detonation products is calculated using Ross's modification of hard-sphere variation theory and the improved one-fluid van der Waals mixture model. The condensed phase of carbon is a mixture of graphite, diamond, graphite-like liquid and diamond-like liquid. For a mixed system of detonation products, the free energy minimization principle is used to calculate the equilibrium compositions of detonation products by solving chemical equilibrium equations. Meanwhile, a chemical equilibrium code is developed base on the theory proposed in this article, and then it is used in the three typical calculations as follow: (i) Calculation for detonation parameters of explosive, the calculated values of detonation velocity, the detonation pressure and the detonation temperature are in good agreement with experimental ones. (ii) Calculation for isentropic unloading line of RDX explosive, whose starting points is the CJ point. Comparison with the results of JWL EOS it is found that the calculated value of gamma is monotonically decreasing using the presented theory in this paper, while double peaks phenomenon appears using JWL EOS.

Dynamics of climate-based malaria transmission model with age-structured human population

NASA Astrophysics Data System (ADS)

Addawe, Joel; Pajimola, Aprimelle Kris

2016-10-01

In this paper, we proposed to study the dynamics of malaria transmission with periodic birth rate of the vector and an age-structure for the human population. The human population is divided into two compartments: pre-school (0-5 years) and the rest of the human population. We showed the existence of a disease-free equilibrium point. Using published epidemiological parameters, we use numerical simulations to show potential effect of climate change in the dynamics of age-structured malaria transmission. Numerical simulations suggest that there exists an asymptotically attractive solution that is positive and periodic.

A Study of The Effect of Preschool Children's Participation in Sensorimotor Activities on Their Understanding of the Mechanical Equilibrium of a Balance Beam

NASA Astrophysics Data System (ADS)

Hadzigeorgiou, Yannis; Anastasiou, Leonidas; Konsolas, Manos; Prevezanou, Barbara

2009-01-01

The purpose of this study was to investigate whether participation in sensorimotor activities by preschool children involving their own bodily balance while walking on a beam over the floor has an effect on their understanding of the mechanical equilibrium of a balance beam. The balance beam consisted of a horizontal stick balancing around its center of mass (middle point), while carrying equal-weight objects on either side of it. The study utilized a two-group design, and was conducted in three phases (pre-test, treatment and post-test). The results of the study provide evidence that there was such an effect, since the children (who participated in the sensorimotor activities) could select out of a number of objects those two with the same weight regardless of their shape, size or colour, in order to balance the stick. This effect also can be seen when a comparison is made with a second group of children, which had previously participated in a hands-on activity regarding the equilibrium of a similar balance beam, and which (children), therefore, had a definite advantage over the other children who had participated in the sensorimotor activity. A Chi Square Test showed no significant differences between the two groups on both an immediate and a delayed post-test, while the McNemar Test for the Significance of Change showed a statistically significant difference (that is, a negative change in performance between the first and the second post-test) only within the hands-on group. This difference represents evidence that the children from the sensorimotor group remembered better the rule they were applying (i.e., selecting equal-weight objects) in order to balance the beam.

Statistical analysis of experimental multifragmentation events in 64Zn+112Sn at 40 MeV/nucleon

NASA Astrophysics Data System (ADS)

Lin, W.; Zheng, H.; Ren, P.; Liu, X.; Huang, M.; Wada, R.; Chen, Z.; Wang, J.; Xiao, G. Q.; Qu, G.

2018-04-01

A statistical multifragmentation model (SMM) is applied to the experimentally observed multifragmentation events in an intermediate heavy-ion reaction. Using the temperature and symmetry energy extracted from the isobaric yield ratio (IYR) method based on the modified Fisher model (MFM), SMM is applied to the reaction 64Zn+112Sn at 40 MeV/nucleon. The experimental isotope distribution and mass distribution of the primary reconstructed fragments are compared without afterburner and they are well reproduced. The extracted temperature T and symmetry energy coefficient asym from SMM simulated events, using the IYR method, are also consistent with those from the experiment. These results strongly suggest that in the multifragmentation process there is a freezeout volume, in which the thermal and chemical equilibrium is established before or at the time of the intermediate-mass fragments emission.

Evaluating the precision of passive sampling methods using ...

EPA Pesticide Factsheets

To assess these models, four different thicknesses of low-density polyethylene (LDPE) passive samplers were co-deployed for 28 days in the water column at three sites in New Bedford Harbor, MA, USA. Each sampler was pre-loaded with six PCB performance reference compounds (PRCs) to assess equilibrium status, such that the percent of PRC lost would range depending on PRC and LDPE thickness. These data allow subsequent Cfree comparisons to be made in two ways: (1) comparing Cfree derived from one thickness using different models and (2) comparing Cfree derived from the same model using different thicknesses of LDPE. Following the deployments, the percent of PRC lost ranged from 0-100%. As expected, fractional equilibrium decreased with increasing PRC molecular weight as well as sampler thickness. Overall, a total of 27 PCBs (log KOW ranging from 5.07 – 8.09) were measured at Cfree concentrations varying from 0.05 pg/L (PCB 206) to about 200 ng/L (PCB 28) on a single LDPE sampler. Relative standard deviations (RSDs) for total PCB measurements using the same thickness and varying model types range from 0.04-12% and increased with sampler thickness. Total PCB RSD for measurements using the same model and varying thickness ranged from: 6 – 30%. No RSD trends between models were observed but RSD did increase as Cfree decreased. These findings indicate that existing models yield precise and reproducible results when using LDPE and PRCs to measure Cfree. This work in

Gyrokinetic statistical absolute equilibrium and turbulence

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

Zhu Jianzhou; Hammett, Gregory W.

2010-12-15

A paradigm based on the absolute equilibrium of Galerkin-truncated inviscid systems to aid in understanding turbulence [T.-D. Lee, Q. Appl. Math. 10, 69 (1952)] is taken to study gyrokinetic plasma turbulence: a finite set of Fourier modes of the collisionless gyrokinetic equations are kept and the statistical equilibria are calculated; possible implications for plasma turbulence in various situations are discussed. For the case of two spatial and one velocity dimension, in the calculation with discretization also of velocity v with N grid points (where N+1 quantities are conserved, corresponding to an energy invariant and N entropy-related invariants), the negative temperaturemore » states, corresponding to the condensation of the generalized energy into the lowest modes, are found. This indicates a generic feature of inverse energy cascade. Comparisons are made with some classical results, such as those of Charney-Hasegawa-Mima in the cold-ion limit. There is a universal shape for statistical equilibrium of gyrokinetics in three spatial and two velocity dimensions with just one conserved quantity. Possible physical relevance to turbulence, such as ITG zonal flows, and to a critical balance hypothesis are also discussed.« less

Dynamics of traffic flow with real-time traffic information

NASA Astrophysics Data System (ADS)

Yokoya, Yasushi

2004-01-01

We studied dynamics of traffic flow with real-time information provided. Provision of the real-time traffic information based on advancements in telecommunication technology is expected to facilitate the efficient utilization of available road capacity. This system has a potentiality of not only engineering for road usage but also the science of complexity series. In the system, the information plays a role of feedback connecting microscopic and macroscopic phenomena beyond the hierarchical structure of statistical physics. In this paper, we tried to clarify how the information works in a network of traffic flow from the perspective of statistical physics. The dynamical feature of the traffic flow is abstracted by a contrastive study between the nonequilibrium statistical physics and a computer simulation based on cellular automaton. We found that the information disrupts the local equilibrium of traffic flow by a characteristic dissipation process due to interaction between the information and individual vehicles. The dissipative structure was observed in the time evolution of traffic flow driven far from equilibrium as a consequence of the breakdown of the local-equilibrium hypothesis.

Developing QSPR model of gas/particle partition coefficients of neutral poly-/perfluoroalkyl substances

NASA Astrophysics Data System (ADS)

Yuan, Quan; Ma, Guangcai; Xu, Ting; Serge, Bakire; Yu, Haiying; Chen, Jianrong; Lin, Hongjun

2016-10-01

Poly-/perfluoroalkyl substances (PFASs) are a class of synthetic fluorinated organic substances that raise increasing concern because of their environmental persistence, bioaccumulation and widespread presence in various environment media and organisms. PFASs can be released into the atmosphere through both direct and indirect sources, and the gas/particle partition coefficient (KP) is an important parameter that helps us to understand their atmospheric behavior. In this study, we developed a temperature-dependent predictive model for log KP of PFASs and analyzed the molecular mechanism that governs their partitioning equilibrium between gas phase and particle phase. All theoretical computation was carried out at B3LYP/6-31G (d, p) level based on neutral molecular structures by Gaussian 09 program package. The regression model has a good statistical performance and robustness. The application domain has also been defined according to OECD guidance. The mechanism analysis shows that electrostatic interaction and dispersion interaction play the most important role in the partitioning equilibrium. The developed model can be used to predict log KP values of neutral fluorotelomer alcohols and perfluor sulfonamides/sulfonamidoethanols with different substitutions at nitrogen atoms, providing basic data for their ecological risk assessment.

Light clusters and pasta phases in warm and dense nuclear matter

NASA Astrophysics Data System (ADS)

Avancini, Sidney S.; Ferreira, Márcio; Pais, Helena; Providência, Constança; Röpke, Gerd

2017-04-01

The pasta phases are calculated for warm stellar matter in a framework of relativistic mean-field models, including the possibility of light cluster formation. Results from three different semiclassical approaches are compared with a quantum statistical calculation. Light clusters are considered as point-like particles, and their abundances are determined from the minimization of the free energy. The couplings of the light clusters to mesons are determined from experimental chemical equilibrium constants and many-body quantum statistical calculations. The effect of these light clusters on the chemical potentials is also discussed. It is shown that, by including heavy clusters, light clusters are present up to larger nucleonic densities, although with smaller mass fractions.

Biosorption of metal ions using a low cost modified adsorbent (Mauritia flexuosa): experimental design and mathematical modeling.

PubMed

Melo, Diego de Quadros; Vidal, Carla Bastos; Medeiros, Thiago Coutinho; Raulino, Giselle Santiago Cabral; Dervanoski, Adriana; Pinheiro, Márcio do Carmo; Nascimento, Ronaldo Ferreira do

2016-09-01

Buriti fibers were subjected to an alkaline pre-treatment and tested as an adsorbent to investigate the adsorption of copper, cadmium, lead and nickel in mono- and multi-element aqueous solutions, the results showed an increase in the adsorption capacity compared to the unmodified Buriti fiber. The effects of pH, adsorbent mass, agitation rate and initial metal ions concentration on the efficiency of the adsorption process were studied using a fractional 2(4-1) factorial design, and the results showed that all four parameters influenced metal adsorption differently. Fourier transform infrared spectrometry and X-ray fluorescence analysis were used to identify the groups that participated in the adsorption process and suggest its mechanisms and they indicated the probable mechanisms involved in the adsorption process are mainly ion exchange. Kinetic and thermodynamic equilibrium parameters were determined. The adsorption kinetics were adjusted to the homogeneous diffusion model. The adsorption equilibrium was reached in 30 min for Cu(2+) and Pb(2+), 20 min for Ni(2+) and instantaneously for Cd(2+). The results showed a significant difference was found in the competitiveness for the adsorption sites. A mathematical model was used to simulate the breakthrough curves in multi-element column adsorption considering the influences of external mass transfer and intraparticle diffusion resistance.

Efecto de la difusión y la velocidad en la ionización del átomo de Carbono

NASA Astrophysics Data System (ADS)

Rovira, M. G.; Fontenla, J. M.

The equations of statistical equilibrium for all ionization states of the atom are solved. The effects of diffusion and center of mass velocity are included. In order to estimate the modifications of the ionization curves, they were applied to the Carbon atom. To solve these equations, solar prominences' models obtained in a previous paper were adopted. They were extended to reach a temperature of 1.5 × 106 K and the complete model of the prominence was calculated. Ionization curves for different values of velocity, diffusion and medium models were obtained. The different models represent structures with different densities. Considerable modifications due to these effects are found.

Agent-based model to rural urban migration analysis

NASA Astrophysics Data System (ADS)

Silveira, Jaylson J.; Espíndola, Aquino L.; Penna, T. J. P.

2006-05-01

In this paper, we analyze the rural-urban migration phenomenon as it is usually observed in economies which are in the early stages of industrialization. The analysis is conducted by means of a statistical mechanics approach which builds a computational agent-based model. Agents are placed on a lattice and the connections among them are described via an Ising-like model. Simulations on this computational model show some emergent properties that are common in developing economies, such as a transitional dynamics characterized by continuous growth of urban population, followed by the equalization of expected wages between rural and urban sectors (Harris-Todaro equilibrium condition), urban concentration and increasing of per capita income.

Photoionization Modeling

NASA Technical Reports Server (NTRS)

Kallman, T.

2010-01-01

Warm absorber spectra are characterized by the many lines from partially ionized intermediate-Z elements, and iron, detected with the grating instruments on Chandra and XMM-Newton. If these ions are formed in a gas which is in photoionization equilibrium, they correspond to a broad range of ionization parameters, although there is evidence for certain preferred values. A test for any dynamical model for these outflows is to reproduce these properties, at some level of detail. In this paper we present a statistical analysis of the ionization distribution which can be applied both the observed spectra and to theoretical models. As an example, we apply it to our dynamical models for warm absorber outflows, based on evaporation from the molecular torus.

Equilibrium and Non-Equilibrium Condensation Phenomena in Tuneable 3D and 2D Bose Gases

DTIC Science & Technology

2016-04-01

condensed gas " which remains condensed above the expected critical temperature, and performed one of the first studies of the strongly-interacting "unitary...34 Bose gas . With the 2d harmonic trap we showed how the interaction-driven BKT phase is connected with purely statistical theory, and with the 3d...box trap we created the world’s first atomic BEC in a quasi-uniform potential. 15. SUBJECT TERMS EOARD, Bose gas , ultracold, condensation, equilibrium

Nonlocal thermodynamic equilibrium processes in ozone - Implications for the energy budget of the mesosphere and lower thermosphere

NASA Technical Reports Server (NTRS)

Milynczak, Martin G.

1991-01-01

The conversion of chemical potential energy and infrared radiative energy to kinetic energy by non-LTE processes involving ozone is a potentially significant source of heat in the terrestrial upper mesosphere and lower thermosphere. Heating rates are calculated and compared using two different statistical equilibrium models previously applied in the analysis of measurements of limb emission from ozone. The calculated heating depends strongly on the assumed distribution and relaxation of energy in the quasi-nascent ozone molecule. Finally, in the absence of a detailed data base of rate coefficients it may be possible to estimate the heating rate due to non-LTE processes in ozone from appropriate satellite measurements of the ozone concentration and of the infrared emission from ozone in the 9-12 micron spectral interval.

Final excitation energy of fission fragments

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

Schmidt, Karl-Heinz; Jurado, Beatriz

We study how the excitation energy of the fully accelerated fission fragments is built up. It is stressed that only the intrinsic excitation energy available before scission can be exchanged between the fission fragments to achieve thermal equilibrium. This is in contradiction with most models used to calculate prompt neutron emission, where it is assumed that the total excitation energy of the final fragments is shared between the fragments by the condition of equal temperatures. We also study the intrinsic excitation-energy partition in statistical equilibrium for different level-density descriptions as a function of the total intrinsic excitation energy of themore » fissioning system. Excitation energies are found to be strongly enhanced in the heavy fragment, if the level density follows a constant-temperature behavior at low energies, e.g., in the composed Gilbert-Cameron description.« less

Effects of rotational symmetry breaking in polymer-coated nanopores

NASA Astrophysics Data System (ADS)

Osmanović, D.; Kerr-Winter, M.; Eccleston, R. C.; Hoogenboom, B. W.; Ford, I. J.

2015-01-01

The statistical theory of polymers tethered around the inner surface of a cylindrical channel has traditionally employed the assumption that the equilibrium density of the polymers is independent of the azimuthal coordinate. However, simulations have shown that this rotational symmetry can be broken when there are attractive interactions between the polymers. We investigate the phases that emerge in these circumstances, and we quantify the effect of the symmetry assumption on the phase behavior of the system. In the absence of this assumption, one can observe large differences in the equilibrium densities between the rotationally symmetric case and the non-rotationally symmetric case. A simple analytical model is developed that illustrates the driving thermodynamic forces responsible for this symmetry breaking. Our results have implications for the current understanding of the behavior of polymers in cylindrical nanopores.

Investigation of fast ion pressure effects in ASDEX Upgrade by spectral MSE measurements

NASA Astrophysics Data System (ADS)

Reimer, René; Dinklage, Andreas; Wolf, Robert; Dunne, Mike; Geiger, Benedikt; Hobirk, Jörg; Reich, Matthias; ASDEX Upgrade Team; McCarthy, Patrick J.

2017-04-01

High precision measurements of fast ion effects on the magnetic equilibrium in the ASDEX Upgrade tokamak have been conducted in a high-power (10 MW) neutral-beam injection discharge. An improved analysis of the spectral motional Stark effect data based on forward-modeling, including the Zeeman effect, fine-structure and non-statistical sub-level distribution, revealed changes in the order of 1% in |B| . The results were found to be consistent with results from the equilibrium solver CLISTE. The measurements allowed us to derive the fast ion pressure fraction to be Δ {{p}\\text{FI}}/{{p}\\text{mhd}}≈ 10 % and variations of the fast ion pressure are consistent with calculations of the transport code TRANSP. The results advance the understanding of fast ion confinement and magneto-hydrodynamic stability in the presence of fast ions.

The ideas behind self-consistent expansion

NASA Astrophysics Data System (ADS)

Schwartz, Moshe; Katzav, Eytan

2008-04-01

In recent years we have witnessed a growing interest in various non-equilibrium systems described in terms of stochastic nonlinear field theories. In some of those systems, like KPZ and related models, the interesting behavior is in the strong coupling regime, which is inaccessible by traditional perturbative treatments such as dynamical renormalization group (DRG). A useful tool in the study of such systems is the self-consistent expansion (SCE), which might be said to generate its own 'small parameter'. The self-consistent expansion (SCE) has the advantage that its structure is just that of a regular expansion, the only difference is that the simple system around which the expansion is performed is adjustable. The purpose of this paper is to present the method in a simple and understandable way that hopefully will make it accessible to a wider public working on non-equilibrium statistical physics.

Anharmonic effects in the quantum cluster equilibrium method

NASA Astrophysics Data System (ADS)

von Domaros, Michael; Perlt, Eva

2017-03-01

The well-established quantum cluster equilibrium (QCE) model provides a statistical thermodynamic framework to apply high-level ab initio calculations of finite cluster structures to macroscopic liquid phases using the partition function. So far, the harmonic approximation has been applied throughout the calculations. In this article, we apply an important correction in the evaluation of the one-particle partition function and account for anharmonicity. Therefore, we implemented an analytical approximation to the Morse partition function and the derivatives of its logarithm with respect to temperature, which are required for the evaluation of thermodynamic quantities. This anharmonic QCE approach has been applied to liquid hydrogen chloride and cluster distributions, and the molar volume, the volumetric thermal expansion coefficient, and the isobaric heat capacity have been calculated. An improved description for all properties is observed if anharmonic effects are considered.

Effects of rotational symmetry breaking in polymer-coated nanopores

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

Osmanović, D.; Hoogenboom, B. W.; Ford, I. J.

2015-01-21

The statistical theory of polymers tethered around the inner surface of a cylindrical channel has traditionally employed the assumption that the equilibrium density of the polymers is independent of the azimuthal coordinate. However, simulations have shown that this rotational symmetry can be broken when there are attractive interactions between the polymers. We investigate the phases that emerge in these circumstances, and we quantify the effect of the symmetry assumption on the phase behavior of the system. In the absence of this assumption, one can observe large differences in the equilibrium densities between the rotationally symmetric case and the non-rotationally symmetricmore » case. A simple analytical model is developed that illustrates the driving thermodynamic forces responsible for this symmetry breaking. Our results have implications for the current understanding of the behavior of polymers in cylindrical nanopores.« less

Zone clearance in an infinite TASEP with a step initial condition

NASA Astrophysics Data System (ADS)

Cividini, Julien; Appert-Rolland, Cécile

2017-06-01

The TASEP is a paradigmatic model of out-of-equilibrium statistical physics, for which many quantities have been computed, either exactly or by approximate methods. In this work we study two new kinds of observables that have some relevance in biological or traffic models. They represent the probability for a given clearance zone of the lattice to be empty (for the first time) at a given time, starting from a step density profile. Exact expressions are obtained for single-time quantities, while more involved history-dependent observables are studied by Monte Carlo simulation, and partially predicted by a phenomenological approach.

Nanoscale Correlated Disorder in Out-of-Equilibrium Myelin Ultrastructure.

PubMed

Campi, Gaetano; Di Gioacchino, Michael; Poccia, Nicola; Ricci, Alessandro; Burghammer, Manfred; Ciasca, Gabriele; Bianconi, Antonio

2018-01-23

Ultrastructural fluctuations at nanoscale are fundamental to assess properties and functionalities of advanced out-of-equilibrium materials. We have taken myelin as a model of supramolecular assembly in out-of-equilibrium living matter. Myelin sheath is a simple stable multilamellar structure of high relevance and impact in biomedicine. Although it is known that myelin has a quasi-crystalline ultrastructure, there is no information on its fluctuations at nanoscale in different states due to limitations of the available standard techniques. To overcome these limitations, we have used scanning micro X-ray diffraction, which is a unique non-invasive probe of both reciprocal and real space to visualize statistical fluctuations of myelin order of the sciatic nerve of Xenopus laevis. The results show that the ultrastructure period of the myelin is stabilized by large anticorrelated fluctuations at nanoscale, between hydrophobic and hydrophilic layers. The ratio between the total thickness of hydrophilic and hydrophobic layers defines the conformational parameter, which describes the different states of myelin. Our key result is that myelin in its out-of-equilibrium functional state fluctuates point-to-point between different conformations showing a correlated disorder described by a Levy distribution. As the system approaches the thermodynamic equilibrium in an aged state, the disorder loses its correlation degree and the structural fluctuation distribution changes to Gaussian. In a denatured state at low pH, it changes to a completely disordered stage. Our results aim to clarify the degradation mechanism in biological systems by associating these states with ultrastructural dynamic fluctuations at nanoscale.

Toward a Parastatistics in Quantum Nonextensive Statistical Mechanics

NASA Astrophysics Data System (ADS)

Zaripov, R. G.

2018-05-01

On the basis of Bose quantum states in parastatistics the equations for the equilibrium distribution of quantum additive and nonextensive systems are determined. The fluctuations and variances of physical quantities for the equilibrium system are found. The Abelian group of microscopic entropies is determined for the composition law with a quadratic nonlinearity.

Earthquake nucleation in a stochastic fault model of globally coupled units with interaction delays

NASA Astrophysics Data System (ADS)

Vasović, Nebojša; Kostić, Srđan; Franović, Igor; Todorović, Kristina

2016-09-01

In present paper we analyze dynamics of fault motion by considering delayed interaction of 100 all-to-all coupled blocks with rate-dependent friction law in presence of random seismic noise. Such a model sufficiently well describes a real fault motion, whose prevailing stochastic nature is implied by surrogate data analysis of available GPS measurements of active fault movement. Interaction of blocks in an analyzed model is studied as a function of time delay, observed both for dynamics of individual faults and phenomenological models. Analyzed model is examined as a system of all-to-all coupled blocks according to typical assumption of compound faults as complex of globally coupled segments. We apply numerical methods to show that there are local bifurcations from equilibrium state to periodic oscillations, with an occurrence of irregular aperiodic behavior when initial conditions are set away from the equilibrium point. Such a behavior indicates a possible existence of a bi-stable dynamical regime, due to effect of the introduced seismic noise or the existence of global attractor. The latter assumption is additionally confirmed by analyzing the corresponding mean-field approximated model. In this bi-stable regime, distribution of event magnitudes follows Gutenberg-Richter power law with satisfying statistical accuracy, including the b-value within the real observed range.

Improving Robustness of Hydrologic Ensemble Predictions Through Probabilistic Pre- and Post-Processing in Sequential Data Assimilation

NASA Astrophysics Data System (ADS)

Wang, S.; Ancell, B. C.; Huang, G. H.; Baetz, B. W.

2018-03-01

Data assimilation using the ensemble Kalman filter (EnKF) has been increasingly recognized as a promising tool for probabilistic hydrologic predictions. However, little effort has been made to conduct the pre- and post-processing of assimilation experiments, posing a significant challenge in achieving the best performance of hydrologic predictions. This paper presents a unified data assimilation framework for improving the robustness of hydrologic ensemble predictions. Statistical pre-processing of assimilation experiments is conducted through the factorial design and analysis to identify the best EnKF settings with maximized performance. After the data assimilation operation, statistical post-processing analysis is also performed through the factorial polynomial chaos expansion to efficiently address uncertainties in hydrologic predictions, as well as to explicitly reveal potential interactions among model parameters and their contributions to the predictive accuracy. In addition, the Gaussian anamorphosis is used to establish a seamless bridge between data assimilation and uncertainty quantification of hydrologic predictions. Both synthetic and real data assimilation experiments are carried out to demonstrate feasibility and applicability of the proposed methodology in the Guadalupe River basin, Texas. Results suggest that statistical pre- and post-processing of data assimilation experiments provide meaningful insights into the dynamic behavior of hydrologic systems and enhance robustness of hydrologic ensemble predictions.

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.

Towards scaling interannual ecohydrological responses of conifer forests to bark beetle infestations from individuals to landscapes

NASA Astrophysics Data System (ADS)

Mackay, D. S.; Ewers, B. E.; Peckham, S. D.; Savoy, P.; Reed, D. E.; Frank, J. M.

2013-12-01

Widespread epidemics of forest-damaging insects have severe implications for the interconnections between water and ecosystem processes under present-day climate. How these systems respond to future climates is highly uncertain, and so there is a need for a better understanding of the effects of such disturbances on plant hydraulics, and the consequent effects on ecosystem processes. Moreover, large-scale manifestations of such disturbances require scaling knowledge obtained from individual trees or stands up to a regional extent. This requires a conceptual framework that integrates physical and biological processes that are immutable and scalable. Indeed, in Western North America multiple conifer species have been impacted by the bark beetle epidemic, but the prediction of such widespread outbreaks under changing environmental conditions must be generalized from a relatively small number of ground-based observations. Using model-data fusion we examine the fundamental principles that drive ecological and hydrological responses to bark beetles infestation from individuals to regions. The study includes a mid-elevation (2750 m a.s.l) lodgepole pine forest and higher (3190 m a.s.l.) elevation Engelmann spruce - fir forest in southern Wyoming. The study included a suite of observations, comprising leaf gas exchange, non-structural carbon (NSC), plant hydraulics, including sap flux transpiration (E), vulnerability to cavitation, leaf water potentials, and eddy covariance, were made pre-, during-, and post-disturbance, as the bark beetle infestation moved through these areas. Numerous observations tested hypotheses generated by the Terrestrial Regional Ecosystem Exchange Simulator (TREES), which integrates soil hydraulics and dynamic tree hydraulics (cavitation) with canopy energy and gas exchange, and operates at scales from individuals to landscapes. TREES accurately predicted E and NSC dynamics among individuals spanning pre- and post-disturbance periods, with the 95% prediction bounds of the model capturing 95% of observations. Based on support from our model-data fusion we advance a conceptual framework, grounded on the idea of plant hydraulic traits shifting from equilibrium to non-equilibrium states between soil and vegetation, with some traits that forms a key interconnection between water and ecosystem responses to bark beetle disturbance shifting back to equilibrium within five years. Implications of future climate conditions are then examined using our conceptual framework, by exploring the water and carbon responses to insect outbreaks with and without co-occurring drought and heat stress.

High chance that current atmospheric greenhouse concentrations commit to warmings greater than 1.5 °C over land

PubMed Central

Huntingford, Chris; Mercado, Lina M.

2016-01-01

The recent Paris UNFCCC climate meeting discussed the possibility of limiting global warming to 2 °C since pre-industrial times, or possibly even 1.5 °C, which would require major future emissions reductions. However, even if climate is stabilised at current atmospheric greenhouse gas (GHG) concentrations, those warming targets would almost certainly be surpassed in the context of mean temperature increases over land only. The reason for this is two-fold. First, current transient warming lags significantly below equilibrium or “committed” warming. Second, almost all climate models indicate warming rates over land are much higher than those for the oceans. We demonstrate this potential for high eventual temperatures over land, even for contemporary GHG levels, using a large set of climate models and for which climate sensitivities are known. Such additional land warming has implications for impacts on terrestrial ecosystems and human well-being. This suggests that even if massive and near-immediate emissions reductions occur such that atmospheric GHGs increase further by only small amounts, careful planning is needed by society to prepare for higher land temperatures in an eventual equilibrium climatic state. PMID:27461560

Secondary neutron-production cross sections from heavy-ioninteractions in composite targets.

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

Heilbronn, L.; Iwata, Y.; Iwase,H.

Secondary neutron-production cross-sections have been measured from interactions of 290 MeV/nucleon C and 600 MeV/nucleon Ne in a target composed of simulated Martian regolith and polyethylene, and from 400 MeV/nucleon Ne interactions in wall material from the International Space Station. The data were measured between 5 and 80 deg in the laboratory. We report the double-differential cross sections, angular distributions, and total neutron-production cross sections from all three systems. The spectra from all three systems exhibit behavior previously reported in other heavy-ion, neutron production experiments; namely, a peak at forward angles near the energy corresponding to the beam velocity, withmore » the remaining spectra generated by pre-equilibrium and equilibrium processes. The double differential cross sections are fitted with a moving-source parameterization. Also reported are the data without corrections for neutron flux attenuation in the target and other intervening materials, and for neutron production in non-target materials near the target position. These uncorrected spectra are compared with SHIELD-HIT and PHITS transport model calculations. The transport model calculations reproduce the spectral shapes well, but, on average, underestimate the magnitudes of the cross sections.« less

Secondary neutron-production cross sections from heavy-ion interactions in composite targets

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

Heilbronn, L.; Iwata, Y.; Murakami, T.

Secondary neutron-production cross sections have been measured from interactions of 290 MeV/nucleon C and 600 MeV/nucleon Ne in a target composed of simulated Martian regolith and polyethylene, and from 400 MeV/nucleon Ne interactions in wall material from the International Space Station. The data were measured between 5 deg. and 80 deg. in the laboratory. We report the double-differential cross sections, angular distributions, and total neutron-production cross sections from all three systems. The spectra from all three systems exhibit behavior previously reported in other heavy-ion neutron-production experiments, namely, a peak at forward angles near the energy corresponding to the beam velocity,more » with the remaining spectra generated by pre-equilibrium and equilibrium processes. The double-differential cross sections are fitted with a moving-source parametrization. Also reported are the data without corrections for neutron flux attenuation in the target and other intervening materials and for neutron production in nontarget materials near the target position. These uncorrected spectra are compared with SHIELD-HIT and PHITS transport model calculations. The transport model calculations reproduce the spectral shapes well but, on average, underestimate the magnitudes of the cross sections.« less

High chance that current atmospheric greenhouse concentrations commit to warmings greater than 1.5 °C over land

NASA Astrophysics Data System (ADS)

Huntingford, Chris; Mercado, Lina M.

2016-07-01

The recent Paris UNFCCC climate meeting discussed the possibility of limiting global warming to 2 °C since pre-industrial times, or possibly even 1.5 °C, which would require major future emissions reductions. However, even if climate is stabilised at current atmospheric greenhouse gas (GHG) concentrations, those warming targets would almost certainly be surpassed in the context of mean temperature increases over land only. The reason for this is two-fold. First, current transient warming lags significantly below equilibrium or “committed” warming. Second, almost all climate models indicate warming rates over land are much higher than those for the oceans. We demonstrate this potential for high eventual temperatures over land, even for contemporary GHG levels, using a large set of climate models and for which climate sensitivities are known. Such additional land warming has implications for impacts on terrestrial ecosystems and human well-being. This suggests that even if massive and near-immediate emissions reductions occur such that atmospheric GHGs increase further by only small amounts, careful planning is needed by society to prepare for higher land temperatures in an eventual equilibrium climatic state.

High chance that current atmospheric greenhouse concentrations commit to warmings greater than 1.5 °C over land.

PubMed

Huntingford, Chris; Mercado, Lina M

2016-07-27

The recent Paris UNFCCC climate meeting discussed the possibility of limiting global warming to 2 °C since pre-industrial times, or possibly even 1.5 °C, which would require major future emissions reductions. However, even if climate is stabilised at current atmospheric greenhouse gas (GHG) concentrations, those warming targets would almost certainly be surpassed in the context of mean temperature increases over land only. The reason for this is two-fold. First, current transient warming lags significantly below equilibrium or "committed" warming. Second, almost all climate models indicate warming rates over land are much higher than those for the oceans. We demonstrate this potential for high eventual temperatures over land, even for contemporary GHG levels, using a large set of climate models and for which climate sensitivities are known. Such additional land warming has implications for impacts on terrestrial ecosystems and human well-being. This suggests that even if massive and near-immediate emissions reductions occur such that atmospheric GHGs increase further by only small amounts, careful planning is needed by society to prepare for higher land temperatures in an eventual equilibrium climatic state.

Quantum statistical mechanics of dense partially ionized hydrogen

NASA Technical Reports Server (NTRS)

Dewitt, H. E.; Rogers, F. J.

1972-01-01

The theory of dense hydrogen plasmas beginning with the two component quantum grand partition function is reviewed. It is shown that ionization equilibrium and molecular dissociation equilibrium can be treated in the same manner with proper consideration of all two-body states. A quantum perturbation expansion is used to give an accurate calculation of the equation of state of the gas for any degree of dissociation and ionization. The statistical mechanical calculation of the plasma equation of state is intended for stellar interiors. The general approach is extended to the calculation of the equation of state of the outer layers of large planets.

Thermal equilibrium and statistical thermometers in special relativity.

PubMed

Cubero, David; Casado-Pascual, Jesús; Dunkel, Jörn; Talkner, Peter; Hänggi, Peter

2007-10-26

There is an intense debate in the recent literature about the correct generalization of Maxwell's velocity distribution in special relativity. The most frequently discussed candidate distributions include the Jüttner function as well as modifications thereof. Here we report results from fully relativistic one-dimensional molecular dynamics simulations that resolve the ambiguity. The numerical evidence unequivocally favors the Jüttner distribution. Moreover, our simulations illustrate that the concept of "thermal equilibrium" extends naturally to special relativity only if a many-particle system is spatially confined. They make evident that "temperature" can be statistically defined and measured in an observer frame independent way.

Stress-induced electric current fluctuations in rocks: a superstatistical model

NASA Astrophysics Data System (ADS)

Cartwright-Taylor, Alexis; Vallianatos, Filippos; Sammonds, Peter

2017-04-01

We recorded spontaneous electric current flow in non-piezoelectric Carrara marble samples during triaxial deformation. Mechanical data, ultrasonic velocities and acoustic emissions were acquired simultaneously with electric current to constrain the relationship between electric current flow, differential stress and damage. Under strain-controlled loading, spontaneous electric current signals (nA) were generated and sustained under all conditions tested. In dry samples, a detectable electric current arises only during dilatancy and the overall signal is correlated with the damage induced by microcracking. Our results show that fracture plays a key role in the generation of electric currents in deforming rocks (Cartwright-Taylor et al., in prep). We also analysed the high-frequency fluctuations of these electric current signals and found that they are not normally distributed - they exhibit power-law tails (Cartwright-Taylor et al., 2014). We modelled these distributions with q-Gaussian statistics, derived by maximising the Tsallis entropy. This definition of entropy is particularly applicable to systems which are strongly correlated and far from equilibrium. Good agreement, at all experimental conditions, between the distributions of electric current fluctuations and the q-Gaussian function with q-values far from one, illustrates the highly correlated, fractal nature of the electric source network within the samples and provides further evidence that the source of the electric signals is the developing fractal network of cracks. It has been shown (Beck, 2001) that q-Gaussian distributions can arise from the superposition of local relaxations in the presence of a slowly varying driving force, thus providing a dynamic reason for the appearance of Tsallis statistics in systems with a fluctuating energy dissipation rate. So, the probability distribution for a dynamic variable, u under some external slow forcing, β, can be obtained as a superposition of temporary local equilibrium processes whose variance fluctuates over time. The appearance of q-Gaussian statistics are caused by the fluctuating β parameter, which effectively models the fluctuating energy dissipation rate in the system. This concept is known as superstatistics and is physically relevant for modelling driven non-equilibrium systems where the environmental conditions fluctuate on a large scale. The idea is that the environmental variable, such as temperature or pressure, changes so slowly that a rapidly fluctuating variable within that environment has time to relax back to equilibrium between each change in the environment. The application of superstatistical techniques to our experimental electric current fluctuations show that they can indeed be described, to good approximation, by the superposition of local Gaussian processes with fluctuating variance. We conclude, then, that the measured electric current fluctuates in response to intermittent energy dissipation and is driven to varying temporary local equilibria during deformation by the variations in stress intensity. The advantage of this technique is that, once the model has been established to be a good description of the system in question, the average β parameter (a measure of the average energy dissipation rate) for the system can be obtained simply from the macroscopic q-Gaussian distribution parameters.

Equilibrium fractionation of H and O isotopes in water from path integral molecular dynamics

NASA Astrophysics Data System (ADS)

Pinilla, Carlos; Blanchard, Marc; Balan, Etienne; Ferlat, Guillaume; Vuilleumier, Rodolphe; Mauri, Francesco

2014-06-01

The equilibrium fractionation factor between two phases is of importance for the understanding of many planetary and environmental processes. Although thermodynamic equilibrium can be achieved between minerals at high temperature, many natural processes involve reactions between liquids or aqueous solutions and solids. For crystals, the fractionation factor α can be theoretically determined using a statistical thermodynamic approach based on the vibrational properties of the phases. These calculations are mostly performed in the harmonic approximation, using empirical or ab-initio force fields. In the case of aperiodic and dynamic systems such as liquids or solutions, similar calculations can be done using finite-size molecular clusters or snapshots obtained from molecular dynamics (MD) runs. It is however difficult to assess the effect of these approximate models on the isotopic fractionation properties. In this work we present a systematic study of the calculation of the D/H and 18O/16O equilibrium fractionation factors in water for the liquid/vapour and ice/vapour phases using several levels of theory within the simulations. Namely, we use a thermodynamic integration approach based on Path Integral MD calculations (PIMD) and an empirical potential model of water. Compared with standard MD, PIMD takes into account quantum effects in the thermodynamic modeling of systems and the exact fractionation factor for a given potential can be obtained. We compare these exact results with those of modeling strategies usually used, which involve the mapping of the quantum system on its harmonic counterpart. The results show the importance of including configurational disorder for the estimation of isotope fractionation in liquid phases. In addition, the convergence of the fractionation factor as a function of parameters such as the size of the simulated system and multiple isotope substitution is analyzed, showing that isotope fractionation is essentially a local effect in the investigated system.

Optimal control of predator-prey mathematical model with infection and harvesting on prey

NASA Astrophysics Data System (ADS)

Diva Amalia, R. U.; Fatmawati; Windarto; Khusnul Arif, Didik

2018-03-01

This paper presents a predator-prey mathematical model with infection and harvesting on prey. The infection and harvesting only occur on the prey population and it assumed that the prey infection would not infect predator population. We analysed the mathematical model of predator-prey with infection and harvesting in prey. Optimal control, which is a prevention of the prey infection, also applied in the model and denoted as U. The purpose of the control is to increase the susceptible prey. The analytical result showed that the model has five equilibriums, namely the extinction equilibrium (E 0), the infection free and predator extinction equilibrium (E 1), the infection free equilibrium (E 2), the predator extinction equilibrium (E 3), and the coexistence equilibrium (E 4). The extinction equilibrium (E 0) is not stable. The infection free and predator extinction equilibrium (E 1), the infection free equilibrium (E 2), also the predator extinction equilibrium (E 3), are locally asymptotically stable with some certain conditions. The coexistence equilibrium (E 4) tends to be locally asymptotically stable. Afterwards, by using the Maximum Pontryagin Principle, we obtained the existence of optimal control U. From numerical simulation, we can conclude that the control could increase the population of susceptible prey and decrease the infected prey.

Editorial: Focus on Dynamics and Thermalization in Isolated Quantum Many-Body Systems

NASA Astrophysics Data System (ADS)

Cazalilla, M. A.; Rigol, M.

2010-05-01

The dynamics and thermalization of classical systems have been extensively studied in the past. However, the corresponding quantum phenomena remain, to a large extent, uncharted territory. Recent experiments with ultracold quantum gases have at last allowed exploration of the coherent dynamics of isolated quantum systems, as well as observation of non-equilibrium phenomena that challenge our current understanding of the dynamics of quantum many-body systems. These experiments have also posed many new questions. How can we control the dynamics to engineer new states of matter? Given that quantum dynamics is unitary, under which conditions can we expect observables of the system to reach equilibrium values that can be predicted by conventional statistical mechanics? And, how do the observables dynamically approach their statistical equilibrium values? Could the approach to equilibrium be hampered if the system is trapped in long-lived metastable states characterized, for example, by a certain distribution of topological defects? How does the dynamics depend on the way the system is perturbed, such as changing, as a function of time and at a given rate, a parameter across a quantum critical point? What if, conversely, after relaxing to a steady state, the observables cannot be described by the standard equilibrium ensembles of statistical mechanics? How would they depend on the initial conditions in addition to the other properties of the system, such as the existence of conserved quantities? The search for answers to questions like these is fundamental to a new research field that is only beginning to be explored, and to which researchers with different backgrounds, such as nuclear, atomic, and condensed-matter physics, as well as quantum optics, can make, and are making, important contributions. This body of knowledge has an immediate application to experiments in the field of ultracold atomic gases, but can also fundamentally change the way we approach and understand many-body quantum systems. This focus issue of New Journal Physics brings together both experimentalists and theoreticians working on these problems to provide a comprehensive picture of the state of the field. Focus on Dynamics and Thermalization in Isolated Quantum Many-Body Systems Contents Spin squeezing of high-spin, spatially extended quantum fields Jay D Sau, Sabrina R Leslie, Marvin L Cohen and Dan M Stamper-Kurn Thermodynamic entropy of a many-body energy eigenstate J M Deutsch Ground states and dynamics of population-imbalanced Fermi condensates in one dimension Masaki Tezuka and Masahito Ueda Relaxation dynamics in the gapped XXZ spin-1/2 chain Jorn Mossel and Jean-Sébastien Caux Canonical thermalization Peter Reimann Minimally entangled typical thermal state algorithms E M Stoudenmire and Steven R White Manipulation of the dynamics of many-body systems via quantum control methods Julie Dinerman and Lea F Santos Multimode analysis of non-classical correlations in double-well Bose-Einstein condensates Andrew J Ferris and Matthew J Davis Thermalization in a quasi-one-dimensional ultracold bosonic gas I E Mazets and J Schmiedmayer Two simple systems with cold atoms: quantum chaos tests and non-equilibrium dynamics Cavan Stone, Yassine Ait El Aoud, Vladimir A Yurovsky and Maxim Olshanii On the speed of fluctuations around thermodynamic equilibrium Noah Linden, Sandu Popescu, Anthony J Short and Andreas Winter A quantum central limit theorem for non-equilibrium systems: exact local relaxation of correlated states M Cramer and J Eisert Quantum quench dynamics of the sine-Gordon model in some solvable limits A Iucci and M A Cazalilla Nonequilibrium quantum dynamics of atomic dark solitons A D Martin and J Ruostekoski Quantum quenches in the anisotropic spin-1⁄2 Heisenberg chain: different approaches to many-body dynamics far from equilibrium Peter Barmettler, Matthias Punk, Vladimir Gritsev, Eugene Demler and Ehud Altman Crossover from adiabatic to sudden interaction quenches in the Hubbard model: prethermalization and non-equilibrium dynamics Michael Moeckel and Stefan Kehrein Quantum quenches in integrable field theories Davide Fioretto and Giuseppe Mussardo Dynamical delocalization of Majorana edge states by sweeping across a quantum critical point A Bermudez, L Amico and M A Martin-Delgado Thermometry with spin-dependent lattices D McKay and B DeMarco Near-adiabatic parameter changes in correlated systems: influence of the ramp protocol on the excitation energy Martin Eckstein and Marcus Kollar Sudden change of the thermal contact between two quantum systems J Restrepo and S Camalet Reflection of a Lieb-Liniger wave packet from the hard-wall potential D Jukić and H Buljan Probing interaction-induced ferromagnetism in optical superlattices J von Stecher, E Demler, M D Lukin and A M Rey Sudden interaction quench in the quantum sine-Gordon model Javier Sabio and Stefan Kehrein Dynamics of an inhomogeneous quantum phase transition Jacek Dziarmaga and Marek M Rams

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

NASA Astrophysics Data System (ADS)

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

2017-08-01

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

Calculation of individual isotope equilibrium constants for implementation in geochemical models

USGS Publications Warehouse

Thorstenson, Donald C.; Parkhurst, David L.

2002-01-01

Theory is derived from the work of Urey to calculate equilibrium constants commonly used in geochemical equilibrium and reaction-transport models for reactions of individual isotopic species. Urey showed that equilibrium constants of isotope exchange reactions for molecules that contain two or more atoms of the same element in equivalent positions are related to isotope fractionation factors by , where is n the number of atoms exchanged. This relation is extended to include species containing multiple isotopes, for example and , and to include the effects of nonideality. The equilibrium constants of the isotope exchange reactions provide a basis for calculating the individual isotope equilibrium constants for the geochemical modeling reactions. The temperature dependence of the individual isotope equilibrium constants can be calculated from the temperature dependence of the fractionation factors. Equilibrium constants are calculated for all species that can be formed from and selected species containing , in the molecules and the ion pairs with where the subscripts g, aq, l, and s refer to gas, aqueous, liquid, and solid, respectively. These equilibrium constants are used in the geochemical model PHREEQC to produce an equilibrium and reaction-transport model that includes these isotopic species. Methods are presented for calculation of the individual isotope equilibrium constants for the asymmetric bicarbonate ion. An example calculates the equilibrium of multiple isotopes among multiple species and phases.

Computing molecular fluctuations in biochemical reaction systems based on a mechanistic, statistical theory of irreversible processes.

PubMed

Kulasiri, Don

2011-01-01

We discuss the quantification of molecular fluctuations in the biochemical reaction systems within the context of intracellular processes associated with gene expression. We take the molecular reactions pertaining to circadian rhythms to develop models of molecular fluctuations in this chapter. There are a significant number of studies on stochastic fluctuations in intracellular genetic regulatory networks based on single cell-level experiments. In order to understand the fluctuations associated with the gene expression in circadian rhythm networks, it is important to model the interactions of transcriptional factors with the E-boxes in the promoter regions of some of the genes. The pertinent aspects of a near-equilibrium theory that would integrate the thermodynamical and particle dynamic characteristics of intracellular molecular fluctuations would be discussed, and the theory is extended by using the theory of stochastic differential equations. We then model the fluctuations associated with the promoter regions using general mathematical settings. We implemented ubiquitous Gillespie's algorithms, which are used to simulate stochasticity in biochemical networks, for each of the motifs. Both the theory and the Gillespie's algorithms gave the same results in terms of the time evolution of means and variances of molecular numbers. As biochemical reactions occur far away from equilibrium-hence the use of the Gillespie algorithm-these results suggest that the near-equilibrium theory should be a good approximation for some of the biochemical reactions. © 2011 Elsevier Inc. All rights reserved.

Physicochemical modeling of reactive violet 5 dye adsorption on home-made cocoa shell and commercial activated carbons using the statistical physics theory

NASA Astrophysics Data System (ADS)

Sellaoui, Lotfi; Lima, Éder Cláudio; Dotto, Guilherme Luiz; Dias, Silvio L. P.; Ben Lamine, Abdelmottaleb

Two equilibrium models based on statistical physics, i.e., monolayer model with single energy and multilayer model with saturation, were developed and employed to access the steric and energetic aspects in the adsorption of reactive violet 5 dye (RV-5) on cocoa shell activated carbon (AC) and commercial activated carbon (CAC), at different temperatures (from 298 to 323 K). The results showed that the multilayer model with saturation was able to represent the adsorption system. This model assumes that the adsorption occurs by a formation of certain number of layers. The n values ranged from 1.10 to 2.98, indicating that the adsorbate molecules interacted in an inclined position on the adsorbent surface and aggregate in solution. The study of the total number of the formed layers (1 + L2) showed that the steric hindrance is the dominant factor. The description of the adsorbate-adsorbent interactions by calculation of the adsorption energy indicated that the process occurred by physisorption in nature, since the values were lower than 40 kJ mol-1.

Statistical mechanical models for dissociative adsorption of O2 on metal(100) surfaces with blocking, steering, and funneling

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

Evans, James W.; Liu, Da-Jiang

We develop statistical mechanical models amenable to analytic treatment for the dissociative adsorption of O2 at hollow sites on fcc(100) metal surfaces. The models incorporate exclusion of nearest-neighbor pairs of adsorbed O. However, corresponding simple site-blocking models, where adsorption requires a large ensemble of available sites, exhibit an anomalously fast initial decrease in sticking. Thus, in addition to blocking, our models also incorporate more facile adsorption via orientational steering and funneling dynamics (features supported by ab initio Molecular Dynamics studies). Behavior for equilibrated adlayers is distinct from those with finite adspecies mobility. We focus on the low-temperature limited-mobility regime wheremore » analysis of the associated master equations readily produces exact results for both short- and long-time behavior. Kinetic Monte Carlo simulation is also utilized to provide a more complete picture of behavior. These models capture both the initial decrease and the saturation of the experimentally observed sticking versus coverage, as well as features of non-equilibrium adlayer ordering as assessed by surface-sensitive diffraction.« less

Statistical mechanical models for dissociative adsorption of O{sub 2} on metal(100) surfaces with blocking, steering, and funneling

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

Evans, James W.; Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011; Liu, Da-Jiang

We develop statistical mechanical models amenable to analytic treatment for the dissociative adsorption of O{sub 2} at hollow sites on fcc(100) metal surfaces. The models incorporate exclusion of nearest-neighbor pairs of adsorbed O. However, corresponding simple site-blocking models, where adsorption requires a large ensemble of available sites, exhibit an anomalously fast initial decrease in sticking. Thus, in addition to blocking, our models also incorporate more facile adsorption via orientational steering and funneling dynamics (features supported by ab initio Molecular Dynamics studies). Behavior for equilibrated adlayers is distinct from those with finite adspecies mobility. We focus on the low-temperature limited-mobility regimemore » where analysis of the associated master equations readily produces exact results for both short- and long-time behavior. Kinetic Monte Carlo simulation is also utilized to provide a more complete picture of behavior. These models capture both the initial decrease and the saturation of the experimentally observed sticking versus coverage, as well as features of non-equilibrium adlayer ordering as assessed by surface-sensitive diffraction.« less

Turbulence Modeling Effects on the Prediction of Equilibrium States of Buoyant Shear Flows

NASA Technical Reports Server (NTRS)

Zhao, C. Y.; So, R. M. C.; Gatski, T. B.

2001-01-01

The effects of turbulence modeling on the prediction of equilibrium states of turbulent buoyant shear flows were investigated. The velocity field models used include a two-equation closure, a Reynolds-stress closure assuming two different pressure-strain models and three different dissipation rate tensor models. As for the thermal field closure models, two different pressure-scrambling models and nine different temperature variance dissipation rate, Epsilon(0) equations were considered. The emphasis of this paper is focused on the effects of the Epsilon(0)-equation, of the dissipation rate models, of the pressure-strain models and of the pressure-scrambling models on the prediction of the approach to equilibrium turbulence. Equilibrium turbulence is defined by the time rate (if change of the scaled Reynolds stress anisotropic tensor and heat flux vector becoming zero. These conditions lead to the equilibrium state parameters. Calculations show that the Epsilon(0)-equation has a significant effect on the prediction of the approach to equilibrium turbulence. For a particular Epsilon(0)-equation, all velocity closure models considered give an equilibrium state if anisotropic dissipation is accounted for in one form or another in the dissipation rate tensor or in the Epsilon(0)-equation. It is further found that the models considered for the pressure-strain tensor and the pressure-scrambling vector have little or no effect on the prediction of the approach to equilibrium turbulence.

Detection of the HC3NH+ and HCNH+ ions in the L1544 pre-stellar core

NASA Astrophysics Data System (ADS)

Quénard, D.; Vastel, C.; Ceccarelli, C.; Hily-Blant, P.; Lefloch, B.; Bachiller, R.

2017-09-01

The L1544 pre-stellar core was observed as part of the ASAI (Astrochemical Surveys At IRAM) Large Program. We report the first detection in a pre-stellar core of the HCNH+ and HC3NH+ ions. The high spectral resolution of the observations allows us to resolve the hyperfine structure of HCNH+. Local thermodynamic equilibrium (LTE) analysis leads to derive a column density equal to (2.0 ± 0.2) × 1013 cm-2 for HCNH+ and (1.5 ± 0.5) × 1011 cm-2 for HC3NH+. We also present non-LTE analysis of five transitions of HC3N, three transitions of H13CN and one transition of HN13C, all of them linked to the chemistry of HCNH+ and HC3NH+. We computed for HC3N, HCN and HNC a column density of (2.0 ± 0.4) × 1013 cm-2, (3.6 ± 0.9) × 1014 cm-2 and (3.0 ± 1.0) × 1014 cm-2, respectively. We used the gas-grain chemical code nautilus to predict the abundances of all these species across the pre-stellar core. Comparison of the observations with the model predictions suggests that the emission from HCNH+ and HC3NH+ originates in the external layer where non-thermal desorption of other species was previously observed. The observed abundance of both ionic species ([HCNH+] ≃ 3 × 10-10 and [HC3NH+] ≃ [1.5 - 3.0] × 10-12, with respect to H2) cannot be reproduced at the same time by the chemical modelling within the error bars of the observations only. We discuss the possible reasons for the discrepancy and suggest that the current chemical models are not fully accurate or complete. However, the modelled abundances are within a factor of 3, consistent with the observations, considering a late stage of the evolution of the pre-stellar core, compatible with previous observations.

Effect of Internet-Based Cognitive Apprenticeship Model (i-CAM) on Statistics Learning among Postgraduate Students.

PubMed

Saadati, Farzaneh; Ahmad Tarmizi, Rohani; Mohd Ayub, Ahmad Fauzi; Abu Bakar, Kamariah

2015-01-01

Because students' ability to use statistics, which is mathematical in nature, is one of the concerns of educators, embedding within an e-learning system the pedagogical characteristics of learning is 'value added' because it facilitates the conventional method of learning mathematics. Many researchers emphasize the effectiveness of cognitive apprenticeship in learning and problem solving in the workplace. In a cognitive apprenticeship learning model, skills are learned within a community of practitioners through observation of modelling and then practice plus coaching. This study utilized an internet-based Cognitive Apprenticeship Model (i-CAM) in three phases and evaluated its effectiveness for improving statistics problem-solving performance among postgraduate students. The results showed that, when compared to the conventional mathematics learning model, the i-CAM could significantly promote students' problem-solving performance at the end of each phase. In addition, the combination of the differences in students' test scores were considered to be statistically significant after controlling for the pre-test scores. The findings conveyed in this paper confirmed the considerable value of i-CAM in the improvement of statistics learning for non-specialized postgraduate students.

Information-theoretic equilibrium and observable thermalization

NASA Astrophysics Data System (ADS)

Anzà, F.; Vedral, V.

2017-03-01

A crucial point in statistical mechanics is the definition of the notion of thermal equilibrium, which can be given as the state that maximises the von Neumann entropy, under the validity of some constraints. Arguing that such a notion can never be experimentally probed, in this paper we propose a new notion of thermal equilibrium, focused on observables rather than on the full state of the quantum system. We characterise such notion of thermal equilibrium for an arbitrary observable via the maximisation of its Shannon entropy and we bring to light the thermal properties that it heralds. The relation with Gibbs ensembles is studied and understood. We apply such a notion of equilibrium to a closed quantum system and show that there is always a class of observables which exhibits thermal equilibrium properties and we give a recipe to explicitly construct them. Eventually, an intimate connection with the Eigenstate Thermalisation Hypothesis is brought to light.

Information-theoretic equilibrium and observable thermalization

PubMed Central

Anzà, F.; Vedral, V.

2017-01-01

A crucial point in statistical mechanics is the definition of the notion of thermal equilibrium, which can be given as the state that maximises the von Neumann entropy, under the validity of some constraints. Arguing that such a notion can never be experimentally probed, in this paper we propose a new notion of thermal equilibrium, focused on observables rather than on the full state of the quantum system. We characterise such notion of thermal equilibrium for an arbitrary observable via the maximisation of its Shannon entropy and we bring to light the thermal properties that it heralds. The relation with Gibbs ensembles is studied and understood. We apply such a notion of equilibrium to a closed quantum system and show that there is always a class of observables which exhibits thermal equilibrium properties and we give a recipe to explicitly construct them. Eventually, an intimate connection with the Eigenstate Thermalisation Hypothesis is brought to light. PMID:28266646

Information-theoretic equilibrium and observable thermalization.

PubMed

Anzà, F; Vedral, V

2017-03-07

A crucial point in statistical mechanics is the definition of the notion of thermal equilibrium, which can be given as the state that maximises the von Neumann entropy, under the validity of some constraints. Arguing that such a notion can never be experimentally probed, in this paper we propose a new notion of thermal equilibrium, focused on observables rather than on the full state of the quantum system. We characterise such notion of thermal equilibrium for an arbitrary observable via the maximisation of its Shannon entropy and we bring to light the thermal properties that it heralds. The relation with Gibbs ensembles is studied and understood. We apply such a notion of equilibrium to a closed quantum system and show that there is always a class of observables which exhibits thermal equilibrium properties and we give a recipe to explicitly construct them. Eventually, an intimate connection with the Eigenstate Thermalisation Hypothesis is brought to light.

Responses of calcification of massive and encrusting corals to past, present, and near-future ocean carbon dioxide concentrations.

PubMed

Iguchi, Akira; Kumagai, Naoki H; Nakamura, Takashi; Suzuki, Atsushi; Sakai, Kazuhiko; Nojiri, Yukihiro

2014-12-15

In this study, we report the acidification impact mimicking the pre-industrial, the present, and near-future oceans on calcification of two coral species (Porites australiensis, Isopora palifera) by using precise pCO2 control system which can produce acidified seawater under stable pCO2 values with low variations. In the analyses, we performed Bayesian modeling approaches incorporating the variations of pCO2 and compared the results between our modeling approach and classical statistical one. The results showed highest calcification rates in pre-industrial pCO2 level and gradual decreases of calcification in the near-future ocean acidification level, which suggests that ongoing and near-future ocean acidification would negatively impact coral calcification. In addition, it was expected that the variations of parameters of carbon chemistry may affect the inference of the best model on calcification responses to these parameters between Bayesian modeling approach and classical statistical one even under stable pCO2 values with low variations. Copyright © 2014 Elsevier Ltd. All rights reserved.

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.

Integral equations in the study of polar and ionic interaction site fluids

PubMed Central

Howard, Jesse J.

2011-01-01

In this review article we consider some of the current integral equation approaches and application to model polar liquid mixtures. We consider the use of multidimensional integral equations and in particular progress on the theory and applications of three dimensional integral equations. The IEs we consider may be derived from equilibrium statistical mechanical expressions incorporating a classical Hamiltonian description of the system. We give example including salt solutions, inhomogeneous solutions and systems including proteins and nucleic acids. PMID:22383857

The phenotypic equilibrium of cancer cells: From average-level stability to path-wise convergence.

PubMed

Niu, Yuanling; Wang, Yue; Zhou, Da

2015-12-07

The phenotypic equilibrium, i.e. heterogeneous population of cancer cells tending to a fixed equilibrium of phenotypic proportions, has received much attention in cancer biology very recently. In the previous literature, some theoretical models were used to predict the experimental phenomena of the phenotypic equilibrium, which were often explained by different concepts of stabilities of the models. Here we present a stochastic multi-phenotype branching model by integrating conventional cellular hierarchy with phenotypic plasticity mechanisms of cancer cells. Based on our model, it is shown that: (i) our model can serve as a framework to unify the previous models for the phenotypic equilibrium, and then harmonizes the different kinds of average-level stabilities proposed in these models; and (ii) path-wise convergence of our model provides a deeper understanding to the phenotypic equilibrium from stochastic point of view. That is, the emergence of the phenotypic equilibrium is rooted in the stochastic nature of (almost) every sample path, the average-level stability just follows from it by averaging stochastic samples. Copyright © 2015 Elsevier Ltd. All rights reserved.

Identifiability of sorption parameters in stirred flow-through reactor experiments and their identification with a Bayesian approach.

PubMed

Nicoulaud-Gouin, V; Garcia-Sanchez, L; Giacalone, M; Attard, J C; Martin-Garin, A; Bois, F Y

2016-10-01

This paper addresses the methodological conditions -particularly experimental design and statistical inference- ensuring the identifiability of sorption parameters from breakthrough curves measured during stirred flow-through reactor experiments also known as continuous flow stirred-tank reactor (CSTR) experiments. The equilibrium-kinetic (EK) sorption model was selected as nonequilibrium parameterization embedding the K d approach. Parameter identifiability was studied formally on the equations governing outlet concentrations. It was also studied numerically on 6 simulated CSTR experiments on a soil with known equilibrium-kinetic sorption parameters. EK sorption parameters can not be identified from a single breakthrough curve of a CSTR experiment, because K d,1 and k - were diagnosed collinear. For pairs of CSTR experiments, Bayesian inference allowed to select the correct models of sorption and error among sorption alternatives. Bayesian inference was conducted with SAMCAT software (Sensitivity Analysis and Markov Chain simulations Applied to Transfer models) which launched the simulations through the embedded simulation engine GNU-MCSim, and automated their configuration and post-processing. Experimental designs consisting in varying flow rates between experiments reaching equilibrium at contamination stage were found optimal, because they simultaneously gave accurate sorption parameters and predictions. Bayesian results were comparable to maximum likehood method but they avoided convergence problems, the marginal likelihood allowed to compare all models, and credible interval gave directly the uncertainty of sorption parameters θ. Although these findings are limited to the specific conditions studied here, in particular the considered sorption model, the chosen parameter values and error structure, they help in the conception and analysis of future CSTR experiments with radionuclides whose kinetic behaviour is suspected. Copyright © 2016 Elsevier Ltd. All rights reserved.

Statistical physics and economic fluctuations: do outliers exist?

NASA Astrophysics Data System (ADS)

Stanley, H. Eugene

2003-02-01

We present an overview of recent research applying ideas of statistical physics to try to better understand puzzles regarding economic fluctuations. One of these puzzles is how to describe outliers, phenomena that lie outside of patterns of statistical regularity. We review evidence consistent with the possibility that such outliers may not exist. This possibility is supported by recent analysis by Plerou et al. of a database containing the bid, ask, and sale price of each trade of every stock. Further, the data support the picture of economic fluctuations, due to Plerou et al., in which a financial market alternates between being in an “equilibrium phase” where market behavior is split roughly equally between buying and selling, and an “out-of-equilibrium phase” where the market is mainly either buying or selling.

Grain formation in astronomical systems: A critical review of condensation processes

NASA Technical Reports Server (NTRS)

Donn, B.

1978-01-01

An analysis is presented of the assumption and the applicability of the three theoretical methods for calculating condensations in cosmic clouds where no pre-existing nuclei exist. The three procedures are: thermodynamic equilibrium calculations, nucleation theory, and a kinetic treatment which would take into account the characteristics of each individual collision. Thermodynamics provide detailed results on the composition temperature and composition of the condensate provided the system attains equilibrium. Because of the cosmic abundance mixture of elements, large supersaturations in some cases and low pressures, equilibrium is not expected in astronomical clouds. Nucleation theory, a combination of thermodynamics and kinetics, has the limitations of each scheme. Kinetics, not requiring equilibrium, avoids nearly all the thermodynamics difficulties but requires detailed knowledge of many reactions which thermodynamics avoids. It appears to be the only valid way to treat grain formation in space. A review of experimental studies is given.

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.

A statistical model for interpreting computerized dynamic posturography data

NASA Technical Reports Server (NTRS)

Feiveson, Alan H.; Metter, E. Jeffrey; Paloski, William H.

2002-01-01

Computerized dynamic posturography (CDP) is widely used for assessment of altered balance control. CDP trials are quantified using the equilibrium score (ES), which ranges from zero to 100, as a decreasing function of peak sway angle. The problem of how best to model and analyze ESs from a controlled study is considered. The ES often exhibits a skewed distribution in repeated trials, which can lead to incorrect inference when applying standard regression or analysis of variance models. Furthermore, CDP trials are terminated when a patient loses balance. In these situations, the ES is not observable, but is assigned the lowest possible score--zero. As a result, the response variable has a mixed discrete-continuous distribution, further compromising inference obtained by standard statistical methods. Here, we develop alternative methodology for analyzing ESs under a stochastic model extending the ES to a continuous latent random variable that always exists, but is unobserved in the event of a fall. Loss of balance occurs conditionally, with probability depending on the realized latent ES. After fitting the model by a form of quasi-maximum-likelihood, one may perform statistical inference to assess the effects of explanatory variables. An example is provided, using data from the NIH/NIA Baltimore Longitudinal Study on Aging.

Derivation of the Second Law of Thermodynamics from Boltzmann's Distribution Law.

ERIC Educational Resources Information Center

Nelson, P. G.

1988-01-01

Shows how the thermodynamic condition for equilibrium in an isolated system can be derived by the application of Boltzmann's law to a simple physical system. States that this derivation could be included in an introductory course on chemical equilibrium to help prepare students for a statistical mechanical treatment presented in the curriculum.…

Maximum caliber inference of nonequilibrium processes

NASA Astrophysics Data System (ADS)

Otten, Moritz; Stock, Gerhard

2010-07-01

Thirty years ago, Jaynes suggested a general theoretical approach to nonequilibrium statistical mechanics, called maximum caliber (MaxCal) [Annu. Rev. Phys. Chem. 31, 579 (1980)]. MaxCal is a variational principle for dynamics in the same spirit that maximum entropy is a variational principle for equilibrium statistical mechanics. Motivated by the success of maximum entropy inference methods for equilibrium problems, in this work the MaxCal formulation is applied to the inference of nonequilibrium processes. That is, given some time-dependent observables of a dynamical process, one constructs a model that reproduces these input data and moreover, predicts the underlying dynamics of the system. For example, the observables could be some time-resolved measurements of the folding of a protein, which are described by a few-state model of the free energy landscape of the system. MaxCal then calculates the probabilities of an ensemble of trajectories such that on average the data are reproduced. From this probability distribution, any dynamical quantity of the system can be calculated, including population probabilities, fluxes, or waiting time distributions. After briefly reviewing the formalism, the practical numerical implementation of MaxCal in the case of an inference problem is discussed. Adopting various few-state models of increasing complexity, it is demonstrated that the MaxCal principle indeed works as a practical method of inference: The scheme is fairly robust and yields correct results as long as the input data are sufficient. As the method is unbiased and general, it can deal with any kind of time dependency such as oscillatory transients and multitime decays.

Understanding the drug release mechanism from a montmorillonite matrix and its binary mixture with a hydrophilic polymer using a compartmental modelling approach

NASA Astrophysics Data System (ADS)

Choiri, S.; Ainurofiq, A.

2018-03-01

Drug release from a montmorillonite (MMT) matrix is a complex mechanism controlled by swelling mechanism of MMT and an interaction of drug and MMT. The aim of this research was to explain a suitable model of the drug release mechanism from MMT and its binary mixture with a hydrophilic polymer in the controlled release formulation based on a compartmental modelling approach. Theophylline was used as a drug model and incorporated into MMT and a binary mixture with hydroxyl propyl methyl cellulose (HPMC) as a hydrophilic polymer, by a kneading method. The dissolution test was performed and the modelling of drug release was assisted by a WinSAAM software. A 2 model was purposed based on the swelling capability and basal spacing of MMT compartments. The model evaluation was carried out to goodness of fit and statistical parameters and models were validated by a cross-validation technique. The drug release from MMT matrix regulated by a burst release mechanism of unloaded drug, swelling ability, basal spacing of MMT compartment, and equilibrium between basal spacing and swelling compartments. Furthermore, the addition of HPMC in MMT system altered the presence of swelling compartment and equilibrium between swelling and basal spacing compartment systems. In addition, a hydrophilic polymer reduced the burst release mechanism of unloaded drug.

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.

Laser Raman Diagnostics in Subsonic and Supersonic Turbulent Jet Diffusion Flames.

NASA Astrophysics Data System (ADS)

Cheng, Tsarng-Sheng

1991-02-01

UV spontaneous vibrational Raman scattering combined with laser-induced predissociative fluorescence (LIPF) is developed for temperature and multi-species concentration measurements. For the first time, simultaneous measurements of temperature, major species (H_2, O_2, N_2, H_2O), and minor species (OH) concentrations are made with a "single" narrowband KrF excimer laser in subsonic and supersonic lifted turbulent hydrogen-air diffusion flames. The UV Raman system is calibrated with a flat -flame diffusion burner operated at several known equivalence ratios from fuel-lean to fuel-rich. Temperature measurements made by the ratio of Stokes/anti-Stokes signal and by the ideal gas law are compared. Single-shot uncertainties for temperature and concentration measurements are analyzed with photon statistics. Calibration constants and bandwidth factors are used in the data reduction program to arrive at temperature and species concentration measurements. UV Raman measurements in the subsonic lifted turbulent diffusion flame indicate that fuel and oxidizer are in rich, premixed, and unignited conditions in the center core of the lifted flame base. The unignited mixtures are due to rapid turbulent mixing that affects chemical reaction. Combustion occurs in an intermittent annular turbulent flame brush with strong finite-rate chemistry effects. The OH radical exists in sub-equilibrium and super-equilibrium concentrations. Major species and temperature are found with non-equilibrium values. Further downstream the super-equilibrium OH radicals decay toward equilibrium through slow three-body recombination reactions. In the supersonic lifted flame, a little reaction occurs upstream of the flame base, due to shock wave interactions and mixing with hot vitiated air. The strong turbulent mixing and total enthalpy fluctuations lead to temperature, major, and minor species concentrations with non-equilibrium values. Combustion occurs farther downstream of the lifted region. Slow three-body recombination reactions result in super-equilibrium OH concentrations that depress temperature below the equilibrium values. Near the equilibrium region, ambient air entrainment contaminates flame properties. These simultaneous measurements of temperature and multi-species concentrations allow a better understanding of the complex turbulence-chemistry interactions and provide information for the input and validation of CFD models.

Utility of existing diabetes risk prediction tools for young black and white adults: Evidence from the Bogalusa Heart Study.

PubMed

Pollock, Benjamin D; Hu, Tian; Chen, Wei; Harville, Emily W; Li, Shengxu; Webber, Larry S; Fonseca, Vivian; Bazzano, Lydia A

2017-01-01

To evaluate several adult diabetes risk calculation tools for predicting the development of incident diabetes and pre-diabetes in a bi-racial, young adult population. Surveys beginning in young adulthood (baseline age ≥18) and continuing across multiple decades for 2122 participants of the Bogalusa Heart Study were used to test the associations of five well-known adult diabetes risk scores with incident diabetes and pre-diabetes using separate Cox models for each risk score. Racial differences were tested within each model. Predictive utility and discrimination were determined for each risk score using the Net Reclassification Index (NRI) and Harrell's c-statistic. All risk scores were strongly associated (p<.0001) with incident diabetes and pre-diabetes. The Wilson model indicated greater risk of diabetes for blacks versus whites with equivalent risk scores (HR=1.59; 95% CI 1.11-2.28; p=.01). C-statistics for the diabetes risk models ranged from 0.79 to 0.83. Non-event NRIs indicated high specificity (non-event NRIs: 76%-88%), but poor sensitivity (event NRIs: -23% to -3%). Five diabetes risk scores established in middle-aged, racially homogenous adult populations are generally applicable to younger adults with good specificity but poor sensitivity. The addition of race to these models did not result in greater predictive capabilities. A more sensitive risk score to predict diabetes in younger adults is needed. Copyright © 2017 Elsevier Inc. All rights reserved.

Stochastic cycle selection in active flow networks.

PubMed

Woodhouse, Francis G; Forrow, Aden; Fawcett, Joanna B; Dunkel, Jörn

2016-07-19

Active biological flow networks pervade nature and span a wide range of scales, from arterial blood vessels and bronchial mucus transport in humans to bacterial flow through porous media or plasmodial shuttle streaming in slime molds. Despite their ubiquity, little is known about the self-organization principles that govern flow statistics in such nonequilibrium networks. Here we connect concepts from lattice field theory, graph theory, and transition rate theory to understand how topology controls dynamics in a generic model for actively driven flow on a network. Our combined theoretical and numerical analysis identifies symmetry-based rules that make it possible to classify and predict the selection statistics of complex flow cycles from the network topology. The conceptual framework developed here is applicable to a broad class of biological and nonbiological far-from-equilibrium networks, including actively controlled information flows, and establishes a correspondence between active flow networks and generalized ice-type models.

Stochastic cycle selection in active flow networks

PubMed Central

Woodhouse, Francis G.; Forrow, Aden; Fawcett, Joanna B.; Dunkel, Jörn

2016-01-01

Active biological flow networks pervade nature and span a wide range of scales, from arterial blood vessels and bronchial mucus transport in humans to bacterial flow through porous media or plasmodial shuttle streaming in slime molds. Despite their ubiquity, little is known about the self-organization principles that govern flow statistics in such nonequilibrium networks. Here we connect concepts from lattice field theory, graph theory, and transition rate theory to understand how topology controls dynamics in a generic model for actively driven flow on a network. Our combined theoretical and numerical analysis identifies symmetry-based rules that make it possible to classify and predict the selection statistics of complex flow cycles from the network topology. The conceptual framework developed here is applicable to a broad class of biological and nonbiological far-from-equilibrium networks, including actively controlled information flows, and establishes a correspondence between active flow networks and generalized ice-type models. PMID:27382186

Relations between heat exchange and Rényi divergences

NASA Astrophysics Data System (ADS)

Wei, Bo-Bo

2018-04-01

In this work, we establish an exact relation which connects the heat exchange between two systems initialized in their thermodynamic equilibrium states at different temperatures and the Rényi divergences between the initial thermodynamic equilibrium state and the final nonequilibrium state of the total system. The relation tells us that the various moments of the heat statistics are determined by the Renyi divergences between the initial equilibrium state and the final nonequilibrium state of the global system. In particular the average heat exchange is quantified by the relative entropy between the initial equilibrium state and the final nonequilibrium state of the global system. The relation is applicable to both finite classical systems and finite quantum systems.

Relations between heat exchange and Rényi divergences.

PubMed

Wei, Bo-Bo

2018-04-01

In this work, we establish an exact relation which connects the heat exchange between two systems initialized in their thermodynamic equilibrium states at different temperatures and the Rényi divergences between the initial thermodynamic equilibrium state and the final nonequilibrium state of the total system. The relation tells us that the various moments of the heat statistics are determined by the Renyi divergences between the initial equilibrium state and the final nonequilibrium state of the global system. In particular the average heat exchange is quantified by the relative entropy between the initial equilibrium state and the final nonequilibrium state of the global system. The relation is applicable to both finite classical systems and finite quantum systems.

Relation between the Surface Friction of Plates and their Statistical Microgeometry

DTIC Science & Technology

1980-01-01

3-6 and 𔃽-7. Calibration-- are taken for each of the Uicr~r unit exponent values and best fit li;nes by least squares fitted through each"n set of...parameter, [ = 1.de (2-43) (Clauser 1954, 1956). Data from near equilibrium flows (Coles & Hurst 1968) was plotted along with some typical non-equilibrium...too bad a fit even for the non equilibrium flows. Coles and Hurst (1968) recommended that the fit of the law of the wake to velocity profiles should be

Diffusion-model analysis of pPb and PbPb collisions at LHC energies

NASA Astrophysics Data System (ADS)

Schulz, P.; Wolschin, G.

2018-06-01

We present an analysis of centrality-dependent pseudorapidity distributions of produced charged hadrons in pPb and PbPb collisions at the Large Hadron Collider (LHC) energy of s NN = 5.02 TeV, and of minimum-bias pPb collisions at 8.16 TeV within the non-equilibrium-statistical relativistic diffusion model (RDM). In a three-source approach, the role of the fragmentation sources is emphasized. Together with the Jacobian transformation from rapidity to pseudorapidity and the limiting fragmentation conjecture, these are essential for modeling the centrality dependence. For central PbPb collisions, a prediction at the projected FCC energy of s NN = 39 TeV is made.

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

Jin Fengtao; Yuan Jianmin

The experimental transmission spectrum of a hot bromine plasma [J. E. Bailey et al., J. Quant. Spectrosc. Radiat. Transf. 81, 31 (2003)] has been simulated by using a detailed level accounting model (DLA). With assumption of the local thermodynamic equilibrium, the major absorption lines of the experimental spectrum are well reproduced by the present DLA calculation, and the details of the absorption line shapes are used to determine the temperature of the plasma. In contrast to the results of two former statistical models, where the temperature was determined via a global fitting to the experimental data, the present DLA diagnosesmore » the plasma temperature by the line ratios of different charge states in the 2p{yields}3d transition groups resulting in a temperature of 37 eV. It is shown that a change of 1 eV in temperature could cause perceptible changes in the simulated spectrum. It is also shown that the 2p{sub 1/2}{yields}3d{sub 3/2} absorptions have been overestimated by the statistical models.« less

Some comments on thermodynamic consistency for equilibrium mixture equations of state

DOE PAGES

Grove, John W.

2018-03-28

We investigate sufficient conditions for thermodynamic consistency for equilibrium mixtures. Such models assume that the mass fraction average of the material component equations of state, when closed by a suitable equilibrium condition, provide a composite equation of state for the mixture. Here, we show that the two common equilibrium models of component pressure/temperature equilibrium and volume/temperature equilibrium (Dalton, 1808) define thermodynamically consistent mixture equations of state and that other equilibrium conditions can be thermodynamically consistent provided appropriate values are used for the mixture specific entropy and pressure.

TH-CD-202-07: A Methodology for Generating Numerical Phantoms for Radiation Therapy Using Geometric Attribute Distribution Models

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

Dolly, S; Chen, H; Mutic, S

Purpose: A persistent challenge for the quality assessment of radiation therapy treatments (e.g. contouring accuracy) is the absence of the known, ground truth for patient data. Moreover, assessment results are often patient-dependent. Computer simulation studies utilizing numerical phantoms can be performed for quality assessment with a known ground truth. However, previously reported numerical phantoms do not include the statistical properties of inter-patient variations, as their models are based on only one patient. In addition, these models do not incorporate tumor data. In this study, a methodology was developed for generating numerical phantoms which encapsulate the statistical variations of patients withinmore » radiation therapy, including tumors. Methods: Based on previous work in contouring assessment, geometric attribute distribution (GAD) models were employed to model both the deterministic and stochastic properties of individual organs via principle component analysis. Using pre-existing radiation therapy contour data, the GAD models are trained to model the shape and centroid distributions of each organ. Then, organs with different shapes and positions can be generated by assigning statistically sound weights to the GAD model parameters. Organ contour data from 20 retrospective prostate patient cases were manually extracted and utilized to train the GAD models. As a demonstration, computer-simulated CT images of generated numerical phantoms were calculated and assessed subjectively and objectively for realism. Results: A cohort of numerical phantoms of the male human pelvis was generated. CT images were deemed realistic both subjectively and objectively in terms of image noise power spectrum. Conclusion: A methodology has been developed to generate realistic numerical anthropomorphic phantoms using pre-existing radiation therapy data. The GAD models guarantee that generated organs span the statistical distribution of observed radiation therapy patients, according to the training dataset. The methodology enables radiation therapy treatment assessment with multi-modality imaging and a known ground truth, and without patient-dependent bias.« less

Exactly soluble model of the time-resolved fluorescence return to thermal equilibrium in many-particle systems after excitation

NASA Astrophysics Data System (ADS)

Czachor, Andrzej

2016-02-01

In this paper we consider the assembly of weakly interacting identical particles, where the occupation of single-particle energy-levels at thermal equilibrium is governed by statistics. The analytic form of the inter-energy-level jump matrix is derived and analytic solution of the related eigen-problem is given. It allows one to demonstrate the nature of decline in time of the energy emission (fluorescence, recombination) of such many-level system after excitation in a relatively simple and unifying way - as a multi-exponential de-excitation. For the system of L energy levels the number of the de-excitation lifetimes is L-1. The lifetimes depend on the energy level spectrum as a whole. Two- and three-level systems are considered in detail. The impact of the energy level degeneracy on the lifetimes is discussed.

Testing for detailed balance in a financial market

NASA Astrophysics Data System (ADS)

Fiebig, H. R.; Musgrove, D. P.

2015-06-01

We test a historical price-time series in a financial market (the NASDAQ 100 index) for a statistical property known as detailed balance. The presence of detailed balance would imply that the market can be modeled by a stochastic process based on a Markov chain, thus leading to equilibrium. In economic terms, a positive outcome of the test would support the efficient market hypothesis, a cornerstone of neo-classical economic theory. In contrast to the usage in prevalent economic theory the term equilibrium here is tied to the returns, rather than the price-time series. The test is based on an action functional S constructed from the elements of the detailed balance condition and the historical data set, and then analyzing S by means of simulated annealing. Checks are performed to verify the validity of the analysis method. We discuss the outcome of this analysis.

Evaluating role of interactive visualization tool in improving students' conceptual understanding of chemical equilibrium

NASA Astrophysics Data System (ADS)

Sampath Kumar, Bharath

The purpose of this study is to examine the role of partnering visualization tool such as simulation towards development of student's concrete conceptual understanding of chemical equilibrium. Students find chemistry concepts abstract, especially at the microscopic level. Chemical equilibrium is one such topic. While research studies have explored effectiveness of low tech instructional strategies such as analogies, jigsaw, cooperative learning, and using modeling blocks, fewer studies have explored the use of visualization tool such as simulations in the context of dynamic chemical equilibrium. Research studies have identified key reasons behind misconceptions such as lack of systematic understanding of foundational chemistry concepts, failure to recognize the system is dynamic, solving numerical problems on chemical equilibrium in an algorithmic fashion, erroneous application Le Chatelier's principle (LCP) etc. Kress et al. (2001) suggested that external representation in the form of visualization is more than a tool for learning, because it enables learners to make meanings or express their ideas which cannot be readily done so through a verbal representation alone. Mixed method study design was used towards data collection. The qualitative portion of the study is aimed towards understanding the change in student's mental model before and after the intervention. A quantitative instrument was developed based on common areas of misconceptions identified by research studies. A pilot study was conducted prior to the actual study to obtain feedback from students on the quantitative instrument and the simulation. Participants for the pilot study were sampled from a single general chemistry class. Following the pilot study, the research study was conducted with a total of 27 students (N=15 in experimental group and N=12 in control group). Prior to participating in the study, students have completed their midterm test on the topic of chemical equilibrium. Qualitative interviews pre and post revealed students' mental model or thought process towards chemical equilibrium. Simulations used in the study were developed using the SCRATCH software platform. In order to test the effect of visualization tool on students' conceptual understanding of chemical equilibrium, an ANCOVA analysis was conducted. Results from a one-factor ANCOVA showed posttest scores were significantly higher for the experimental group (Mpostadj. = 7.27 SDpost = 1.387) relative to the control group (Mpostadj. = 2.67, SDpost = 1.371) after adjusting for pretest scores, F (1,24) = 71.82, MSE = 1.497, p = 0.03, eta 2p = 0.75, d = 3.33. Cohen's d was converted to an attenuated effect size d* using the procedure outlined in Thompson (2006). The adjusted (for pretest scores) group mean difference estimate without measure error correction for the posttest scores and the pretest scores was 4.2 with a Cohen's d = 3.04. An alternate approach reported in Cho and Preacher (2015) was used to determine effect size. The adjusted (for pretest scores) group mean difference estimate with measurement error correction only for the posttest scores (but not with measurement error correction for the pretest scores) was 4.99 with a Cohen's d = 3.61. Finally, the adjusted (for pretest scores) group mean difference estimate with measurement error correction for both pretest and posttest scores was 4.23 with a Cohen's d = 3.07. From a quantitative perspective, these effect size indicate a strong relationship between the experimental intervention provided and students' conceptual understanding of chemical equilibrium concepts. That is, those students who received the experimental intervention had exceptionally higher. KEYWORDS: Chemical Equilibrium, Visualization, Alternate Conceptions, Ontological Shift. Simulations.

Role of excited state solvent fluctuations on time-dependent fluorescence Stokes shift

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

Li, Tanping, E-mail: tanping@lsu.edu, E-mail: revatik@lsu.edu; Kumar, Revati, E-mail: tanping@lsu.edu, E-mail: revatik@lsu.edu

2015-11-07

We explore the connection between the solvation dynamics of a chromophore upon photon excitation and equilibrium fluctuations of the solvent. Using molecular dynamics simulations, fluorescence Stokes shift for the tryptophan in Staphylococcus nuclease was examined using both nonequilibrium calculations and linear response theory. When the perturbed and unperturbed surfaces exhibit different solvent equilibrium fluctuations, the linear response approach on the former surface shows agreement with the nonequilibrium process. This agreement is excellent when the perturbed surface exhibits Gaussian statistics and qualitative in the case of an isomerization induced non-Gaussian statistics. However, the linear response theory on the unperturbed surface breaksmore » down even in the presence of Gaussian fluctuations. Experiments also provide evidence of the connection between the excited state solvent fluctuations and the total fluorescence shift. These observations indicate that the equilibrium statistics on the excited state surface characterize the relaxation dynamics of the fluorescence Stokes shift. Our studies specifically analyze the Gaussian fluctuations of the solvent in the complex protein environment and further confirm the role of solvent fluctuations on the excited state surface. The results are consistent with previous investigations, found in the literature, of solutes dissolved in liquids.« less

Non-extensive statistical analysis of magnetic field during the March 2012 ICME event using a multi-spacecraft approach

NASA Astrophysics Data System (ADS)

Pavlos, G. P.; Malandraki, O. E.; Pavlos, E. G.; Iliopoulos, A. C.; Karakatsanis, L. P.

2016-12-01

In this study we present some new and significant results concerning the dynamics of interplanetary coronal mass ejections (ICMEs) observed in the near Earth at L1 solar wind environment, as well as its effect in Earth's magnetosphere. The results are referred to Tsallis non-extensive statistics and in particular to the estimation of Tsallis q-triplet, (qstat ,qsen ,qrel) of magnetic field time series of the ICME observed at the Earth resulting from the solar eruptive activity on March 7, 2012 at the Sun. For this, we used a multi-spacecraft approach based on data experiments from ACE, CLUSTER 4, THEMIS-E and THEMIS-C spacecraft. For the data analysis different time periods were considered, sorted as ;quiet;, ;shock; and ;aftershock;, while different space domains such as the Interplanetary space (near Earth at L1 and upstream of the Earth's bowshock), the Earth's magnetosheath and magnetotail, were also taken into account. Our results reveal significant differences in statistical and dynamical features, indicating important variations of the magnetic field dynamics both in time and space domains during the shock event, in terms of rate of entropy production, relaxation dynamics and non-equilibrium meta-stable stationary states. So far, Tsallis non-extensive statistical theory and Tsallis extension of the Boltzmann-Gibbs entropy principle to the q-entropy principle (Tsallis, 1988, 2009) reveal strong universality character concerning non-equilibrium dynamics (Pavlos et al. 2012a,b, 2014a,b; Karakatsanis et al. 2013). Tsallis q-entropy principle can explain the emergence of a series of new and significant physical characteristics in distributed systems as well as in space plasmas. Such characteristics are: non-Gaussian statistics and anomalous diffusion processes, strange and fractional dynamics, multifractal, percolating and intermittent turbulence structures, multiscale and long spatio-temporal correlations, fractional acceleration and Non-Equilibrium Stationary States (NESS) or non-equilibrium self-organization process and non-equilibrium phase transition and topological phase transition processes according to Zelenyi and Milovanov (2004). In this direction, our results reveal clearly strong self-organization and development of macroscopic ordering of plasma system related to strengthen of non-extensivity, multifractality and intermittency everywhere in the space plasmas region during the CME event.

PROM7: 1D modeler of solar filaments or prominences

NASA Astrophysics Data System (ADS)

Gouttebroze, P.

2018-05-01

PROM7 is an update of PROM4 (ascl:1306.004) and computes simple models of solar prominences and filaments using Partial Radiative Distribution (PRD). The models consist of plane-parallel slabs standing vertically above the solar surface. Each model is defined by 5 parameters: temperature, density, geometrical thickness, microturbulent velocity and height above the solar surface. It solves the equations of radiative transfer, statistical equilibrium, ionization and pressure equilibria, and computes electron and hydrogen level population and hydrogen line profiles. Moreover, the code treats calcium atom which is reduced to 3 ionization states (Ca I, Ca II, CA III). Ca II ion has 5 levels which are useful for computing 2 resonance lines (H and K) and infrared triplet (to 8500 A).

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

Zhang, Fan; Parker, Jack C.; Watson, David B

This study investigates uranium and technetium sorption onto aluminum and iron hydroxides during titration of acidic groundwater. The contaminated groundwater exhibits oxic conditions with high concentrations of NO{sub 3}{sup -}, SO{sub 4}{sup 2-}, U, Tc, and various metal cations. More than 90% of U and Tc was removed from the aqueous phase as Al and Fe precipitated above pH 5.5, but was partially resolublized at higher pH values. An equilibrium hydrolysis and precipitation reaction model adequately described variations in aqueous concentrations of metal cations. An anion exchange reaction model was incorporated to simulate sulfate, U and Tc sorption onto variablymore » charged (pH-dependent) Al and Fe hydroxides. Modeling results indicate that competitive sorption/desorption on mixed mineral phases needs to be considered to adequately predict U and Tc mobility. The model could be useful for future studies of the speciation of U, Tc and co-existing ions during pre- and post-groundwater treatment practices.« less

Economic consequences of aviation system disruptions: A reduced-form computable general equilibrium analysis

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

Chen, Zhenhua; Rose, Adam Z.; Prager, Fynnwin

The state of the art approach to economic consequence analysis (ECA) is computable general equilibrium (CGE) modeling. However, such models contain thousands of equations and cannot readily be incorporated into computerized systems used by policy analysts to yield estimates of economic impacts of various types of transportation system failures due to natural hazards, human related attacks or technological accidents. This paper presents a reduced-form approach to simplify the analytical content of CGE models to make them more transparent and enhance their utilization potential. The reduced-form CGE analysis is conducted by first running simulations one hundred times, varying key parameters, suchmore » as magnitude of the initial shock, duration, location, remediation, and resilience, according to a Latin Hypercube sampling procedure. Statistical analysis is then applied to the “synthetic data” results in the form of both ordinary least squares and quantile regression. The analysis yields linear equations that are incorporated into a computerized system and utilized along with Monte Carlo simulation methods for propagating uncertainties in economic consequences. Although our demonstration and discussion focuses on aviation system disruptions caused by terrorist attacks, the approach can be applied to a broad range of threat scenarios.« less

Dynamics and Statistical Mechanics of Rotating and non-Rotating Vortical Flows

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

Lim, Chjan

Three projects were analyzed with the overall aim of developing a computational/analytical model for estimating values of the energy, angular momentum, enstrophy and total variation of fluid height at phase transitions between disordered and self-organized flow states in planetary atmospheres. It is believed that these transitions in equilibrium statistical mechanics models play a role in the construction of large-scale, stable structures including super-rotation in the Venusian atmosphere and the formation of the Great Red Spot on Jupiter. Exact solutions of the spherical energy-enstrophy models for rotating planetary atmospheres by Kac's method of steepest descent predicted phase transitions to super-rotating solid-bodymore » flows at high energy to enstrophy ratio for all planetary spins and to sub-rotating modes if the planetary spin is large enough. These canonical statistical ensembles are well-defined for the long-range energy interactions that arise from 2D fluid flows on compact oriented manifolds such as the surface of the sphere and torus. This is because in Fourier space available through Hodge theory, the energy terms are exactly diagonalizable and hence has zero range, leading to well-defined heat baths.« less

Statistical Physics of Adaptation

DTIC Science & Technology

2016-08-23

Statistical Physics of Adaptation Nikolay Perunov, Robert A. Marsland, and Jeremy L. England Department of Physics , Physics of Living Systems Group...Subject Areas: Biological Physics , Complex Systems, Statistical Physics I. INTRODUCTION It has long been understood that nonequilibrium driving can...equilibrium may appear to have been specially selected for physical properties connected to their ability to absorb work from the particular driving environment

Free Energy Defect Model for the Cu-In-Ga-Se Tetrahedral Lattice

NASA Astrophysics Data System (ADS)

Stanbery, B. J.

2003-03-01

The most efficient thin-film photovoltaic converters of solar insolation to electrical power have recently achieved conversion efficiencies exceeding 19%, and are based on light absorbing layers containing the binary alloy (CuInSe_2)_1-X(CuGaSe_2)X of the α phases of these ternary chalcopyrite compounds. A statistical quantum mechanical model of the thermodynamic equilibrium defect structure of the tetrahedral lattice of copper, indium, and selenium with composition in the domain between that of the stoichiometric CuIn_1-XGa_XSe2 alloy and the β phase Cu(In_1-XGa_X)_3Se5 composition is presented. Compositions more copper-deficient than the latter have been reported experimentally to result in a breakdown of the tetrahedral coordination characteristic of the chalcopyrite lattice. These computations are based on a cluster expansion algorithm that minimizes the total free energy of the system using the Gibbs-Duhem equation to compute quasichemical reaction equilibria between the neutral clusters, and explicitly incorporates Fermi-Dirac statistics to determine their ionization equilibria and consequent carrier concentrations in the conduction and valence bands. The results are consistent with recent experimental evidence that the stoichiometric CuIn_1-XGa_XSe2 composition segregates in equilibrium into a two-phase mixture of a copper-deficient quaternary Cu_1-γIn_1-XGa_XSe2 composition and the binary Cu_2-δSe compound. The model predicts that the hole majority carrier (p-type) can only be achieved in the equilibrium single-phase chalcopyrite lattice with compositions that correspond to Cu_1-γIn_1-XGa_XSe_2+ɛ with γ and ɛ >0. This predicted requirement for selenium enrichment compared to the stoichiometric CuIn_1-XGa_XSe2 alloy composition for the dominance of holes over electrons as the majority carrier type is consistent with experimental evidence, and is explained in terms of a transition of the dominant lattice defect from the selenium vacancy in the stoichiometric case to the copper vacancy defect in the selenium-enriched lattice. This result is of particular importance since all CuIn_1-XGa_XSe2 thin-film solar cells utilize p-type absorber films.

Statistics of Macroturbulence from Flow Equations

NASA Astrophysics Data System (ADS)

Marston, Brad; Iadecola, Thomas; Qi, Wanming

2012-02-01

Probability distribution functions of stochastically-driven and frictionally-damped fluids are governed by a linear framework that resembles quantum many-body theory. Besides the Fokker-Planck approach, there is a closely related Hopf functional methodfootnotetextOokie Ma and J. B. Marston, J. Stat. Phys. Th. Exp. P10007 (2005).; in both formalisms, zero modes of linear operators describe the stationary non-equilibrium statistics. To access the statistics, we generalize the flow equation approachfootnotetextF. Wegner, Ann. Phys. 3, 77 (1994). (also known as the method of continuous unitary transformationsfootnotetextS. D. Glazek and K. G. Wilson, Phys. Rev. D 48, 5863 (1993); Phys. Rev. D 49, 4214 (1994).) to find the zero mode. We test the approach using a prototypical model of geophysical and astrophysical flows on a rotating sphere that spontaneously organizes into a coherent jet. Good agreement is found with low-order equal-time statistics accumulated by direct numerical simulation, the traditional method. Different choices for the generators of the continuous transformations, and for closure approximations of the operator algebra, are discussed.

Reading the News: The Statistical Preparation of Pre-Service Secondary Mathematics Teachers

ERIC Educational Resources Information Center

Chesler, Joshua

2015-01-01

Undergraduate mathematics programs must prepare teachers for the challenges of teaching statistical thinking as advocated in standards documents and statistics education literature. This study investigates the statistical thinking of pre-service secondary mathematics teachers at the end of their undergraduate educations. Although all had completed…

Path integral molecular dynamics for exact quantum statistics of multi-electronic-state systems.

PubMed

Liu, Xinzijian; Liu, Jian

2018-03-14

An exact approach to compute physical properties for general multi-electronic-state (MES) systems in thermal equilibrium is presented. The approach is extended from our recent progress on path integral molecular dynamics (PIMD), Liu et al. [J. Chem. Phys. 145, 024103 (2016)] and Zhang et al. [J. Chem. Phys. 147, 034109 (2017)], for quantum statistical mechanics when a single potential energy surface is involved. We first define an effective potential function that is numerically favorable for MES-PIMD and then derive corresponding estimators in MES-PIMD for evaluating various physical properties. Its application to several representative one-dimensional and multi-dimensional models demonstrates that MES-PIMD in principle offers a practical tool in either of the diabatic and adiabatic representations for studying exact quantum statistics of complex/large MES systems when the Born-Oppenheimer approximation, Condon approximation, and harmonic bath approximation are broken.

Path integral molecular dynamics for exact quantum statistics of multi-electronic-state systems

NASA Astrophysics Data System (ADS)

Liu, Xinzijian; Liu, Jian

2018-03-01

An exact approach to compute physical properties for general multi-electronic-state (MES) systems in thermal equilibrium is presented. The approach is extended from our recent progress on path integral molecular dynamics (PIMD), Liu et al. [J. Chem. Phys. 145, 024103 (2016)] and Zhang et al. [J. Chem. Phys. 147, 034109 (2017)], for quantum statistical mechanics when a single potential energy surface is involved. We first define an effective potential function that is numerically favorable for MES-PIMD and then derive corresponding estimators in MES-PIMD for evaluating various physical properties. Its application to several representative one-dimensional and multi-dimensional models demonstrates that MES-PIMD in principle offers a practical tool in either of the diabatic and adiabatic representations for studying exact quantum statistics of complex/large MES systems when the Born-Oppenheimer approximation, Condon approximation, and harmonic bath approximation are broken.

A Stochastic Framework for Modeling the Population Dynamics of Convective Clouds

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

Hagos, Samson; Feng, Zhe; Plant, Robert S.

A stochastic prognostic framework for modeling the population dynamics of convective clouds and representing them in climate models is proposed. The approach used follows the non-equilibrium statistical mechanical approach through a master equation. The aim is to represent the evolution of the number of convective cells of a specific size and their associated cloud-base mass flux, given a large-scale forcing. In this framework, referred to as STOchastic framework for Modeling Population dynamics of convective clouds (STOMP), the evolution of convective cell size is predicted from three key characteristics: (i) the probability of growth, (ii) the probability of decay, and (iii)more » the cloud-base mass flux. STOMP models are constructed and evaluated against CPOL radar observations at Darwin and convection permitting model (CPM) simulations. Multiple models are constructed under various assumptions regarding these three key parameters and the realisms of these models are evaluated. It is shown that in a model where convective plumes prefer to aggregate spatially and mass flux is a non-linear function of convective cell area, mass flux manifests a recharge-discharge behavior under steady forcing. Such a model also produces observed behavior of convective cell populations and CPM simulated mass flux variability under diurnally varying forcing. Besides its use in developing understanding of convection processes and the controls on convective cell size distributions, this modeling framework is also designed to be capable of providing alternative, non-equilibrium, closure formulations for spectral mass flux parameterizations.« less

Results of a sector-wide quality improvement initiative for substance-abuse care: an uncontrolled before-after study in Catalonia, Spain.

PubMed

Hilarion, Pilar; Groene, Oliver; Colom, Joan; Lopez, Rosa M; Suñol, Rosa

2010-10-23

The Health Department of the Regional Government of Catalonia, Spain, issued a quality plan for substance abuse centers. The objective of this paper is to evaluate the impact of a multidimensional quality improvement initiative in the field of substance abuse care and to discuss potentials and limitations for further quality improvement. The study uses an uncontrolled, sector-wide pre-post design. All centers providing services for persons with substance abuse issues in the Autonomous Community of Catalonia participated in this assessment. Measures of compliance were developed based on indicators reported in the literature and by broad stakeholder involvement. We compared pre-post differences in dimension-specific and overall compliance-scores using one-way ANOVA for repeated measures and the Friedman statistic. We described the spread of the data using the inter-quartile range and the Fligner-Killen statistic. Finally, we adjusted compliance scores for location and size using linear and logistic regression models. We performed a baseline and follow up assessment in 22 centers for substance abuse care and observed substantial and statistically significant improvements for overall compliance (pre: 60.9%; post: 79.1%) and for compliance in the dimensions 'care pathway' (pre: 66.5%; post: 83.5%) and 'organization and management' (pre: 50.5%; post: 77.2%). We observed improvements in the dimension 'environment and infrastructure' (pre: 81.8%; post: 95.5%) and in the dimension 'relations and user rights' (pre: 66.5%; post: 72.5%); however, these were not statistically significant. The regression analysis suggests that improvements in compliance are positively influenced by being located in the Barcelona region in case of the dimension 'relations and user rights'. The positive results of this quality improvement initiative are possibly associated with the successful involvement of stakeholders, the consciously constructed feedback reports on individual and sector-wide performance and the support of evidence-based guidance wherever possible. Further research should address how contextual issues shape the uptake and effectiveness of quality improvement actions and how such quality improvements can be sustained.

Music intervention to prevent delirium among older patients admitted to a trauma intensive care unit and a trauma orthopaedic unit.

PubMed

Johnson, Kari; Fleury, Julie; McClain, Darya

2018-08-01

Evaluate music listening for delirium prevention among patients admitted to a Trauma Intensive Care and Trauma Orthopaedic Unit. The Roy Adaptation Model provided the theoretical framework focusing on modifying contextual stimuli. Randomised controlled trial, 40 patients aged 55 and older. Participants randomly assigned to receive music listening or usual care for 60 minutes, twice a day, over three days. Pre-recorded self-selected music using an iPod and headsets, with slow tempo, low pitch and simple repetitive rhythms to alter physiologic responses. Heart rate, respiratory rate, systolic and diastolic blood pressure, confusion assessment method. Repeated measures ANOVA, F(4, 134) = 4.75, p = .001, suggested statistically significant differences in heart rate pre/post music listening, and F(1, 37) = 10.44, p = .003 in systolic blood pressure pre/post music listening. Post-hoc analysis reported changes at three time periods of statistical significance; (p = .010), (p = .005) and (p = .039) and a change in systolic blood pressure pre/post music listening; (p = .001) of statistical significance. All participants screened negative for delirium. Music addresses pathophysiologic mechanisms that contribute to delirium; neurotransmitter imbalance, inflammation and acute physiologic stressors. Music to prevent delirium is one of few that provide support in a critical care setting. Copyright © 2018 Elsevier Ltd. All rights reserved.

Grape stalks biomass as raw material for activated carbon production: synthesis, characterization and adsorption ability

NASA Astrophysics Data System (ADS)

Hashemi Shahraki, Zahra; Sharififard, Hakimeh; Lashanizadegan, Asghar

2018-05-01

In order to produce activated carbon from grape stalks, this biomass was activated chemically with KOH. Identification methods including FTIR, BET, SEM, Boehm titration and pHzpc measurement were applied to characterize the produced carbon. The adsorption ability of produced activated carbon toward cadmium removal from aqueous solution was evaluated by using Central Composite Design methodology and the effects of process parameters were analysed, as well as, the optimum processing conditions were determined using statistical methods. In order to characterize the equilibrium behaviour of adsorption process, the equilibrium data were analysed by Langmuir, Freundlich, and R-D isotherm models. Results indicated that the adsorption process is a monolayer process and the adsorption capacity of prepared activated carbon was 140.84 mg L‑1. Analysis of kinetics data showed that the pseudo-second-order and Elovich models were well fitted with the kinetics results and this suggests the domination of chemical adsorption. The regenerability results showed that the prepared activated carbon has a reasonable adsorption capacity toward cadmium after five adsorption/desorption cycles.

Distribution of nuclei in equilibrium stellar matter from the free-energy density in a Wigner-Seitz cell

NASA Astrophysics Data System (ADS)

Grams, G.; Giraud, S.; Fantina, A. F.; Gulminelli, F.

2018-03-01

The aim of the present study is to calculate the nuclear distribution associated at finite temperature to any given equation of state of stellar matter based on the Wigner-Seitz approximation, for direct applications in core-collapse simulations. The Gibbs free energy of the different configurations is explicitly calculated, with special care devoted to the calculation of rearrangement terms, ensuring thermodynamic consistency. The formalism is illustrated with two different applications. First, we work out the nuclear statistical equilibrium cluster distribution for the Lattimer and Swesty equation of state, widely employed in supernova simulations. Secondly, we explore the effect of including shell structure, and consider realistic nuclear mass tables from the Brussels-Montreal Hartree-Fock-Bogoliubov model (specifically, HFB-24). We show that the whole collapse trajectory is dominated by magic nuclei, with extremely spread and even bimodal distributions of the cluster probability around magic numbers, demonstrating the importance of cluster distributions with realistic mass models in core-collapse simulations. Simple analytical expressions are given, allowing further applications of the method to any relativistic or nonrelativistic subsaturation equation of state.

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

NASA Astrophysics Data System (ADS)

Takács, Ádám; Kocsis, Bence

2018-04-01

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

Social cycling and conditional responses in the Rock-Paper-Scissors game

PubMed Central

Wang, Zhijian; Xu, Bin; Zhou, Hai-Jun

2014-01-01

How humans make decisions in non-cooperative strategic interactions is a big question. For the fundamental Rock-Paper-Scissors (RPS) model game system, classic Nash equilibrium (NE) theory predicts that players randomize completely their action choices to avoid being exploited, while evolutionary game theory of bounded rationality in general predicts persistent cyclic motions, especially in finite populations. However as empirical studies have been relatively sparse, it is still a controversial issue as to which theoretical framework is more appropriate to describe decision-making of human subjects. Here we observe population-level persistent cyclic motions in a laboratory experiment of the discrete-time iterated RPS game under the traditional random pairwise-matching protocol. This collective behavior contradicts with the NE theory but is quantitatively explained, without any adjustable parameter, by a microscopic model of win-lose-tie conditional response. Theoretical calculations suggest that if all players adopt the same optimized conditional response strategy, their accumulated payoff will be much higher than the reference value of the NE mixed strategy. Our work demonstrates the feasibility of understanding human competition behaviors from the angle of non-equilibrium statistical physics. PMID:25060115

Teacher- or Learner-Centred? Science Teacher Beliefs Related to Topic Specific Pedagogical Content Knowledge: A South African Case Study

NASA Astrophysics Data System (ADS)

Mavhunga, Elizabeth; Rollnick, Marissa

2016-12-01

In science education, learner-centred classroom practices are widely accepted as desirable and are associated with responsive and reformed kinds of teacher beliefs. They are further associated with high-quality Pedagogical Content Knowledge (PCK). Topic-Specific Pedagogical Content Knowledge (TSPCK), a version of PCK defined at topic level, is known to enable the transformation of topic content into a form accessible to learners. However, little is known about teacher science beliefs in relation to TSPCK and therefore the nature of likely associated classroom practices. In this study, we investigated the relationship between TSPCK and underlying science teacher beliefs following an intervention targeting the improvement of TSPCK in the topic chemical equilibrium. Sixteen final year pre-service chemistry teachers were exposed to an intervention that explicitly focussed on knowledge for transforming the content of chemical equilibrium using the five knowledge components of TSPCK. A specially designed TSPCK instrument in chemical equilibrium and the Teacher Belief Instrument (TBI) were used to capture written responses in pre- and post-tests. Additional qualitative data was collected from audio-recorded discussions and written responses from an open-ended question asked before and after the intervention. Two key findings emerged from the study. Firstly, the development of TSPCK was linked to shifts in underlying science teacher beliefs in the direction of learner-centred teaching for the majority of pre-service teachers. Secondly, this shift was not evident for all, as for some there was development of TSPCK without a shift from teacher-centred beliefs about science teaching.

Breakin' up is hard to do: Fragmentation mechanisms of the 2012 submarine Havre eruption

NASA Astrophysics Data System (ADS)

Mitchell, S. J.; Manga, M.; Houghton, B. F.; Carey, R.

2017-12-01

The production of clastic or effusive material in volcanic eruptions is primarily controlled by if, when and where magma fragments. Assessing conditions for the fragmentation threshold is essential for eruptions with no direct observations, such as those within the deep submarine environment where hydrostatic pressure is considered to suppress bubble expansion and hence, explosive eruptions. The 2012 deep submarine eruption of Havre produced a series of rhyolitic lava flows and domes from vents between 1220 and 650 mbsl, and >1.3 km3 of pumiceous rhyolite clasts erupted at 900 mbsl. Calculated mass discharge rates (106 kg s-1) for the highest-intensity eruptive phase are comparable to subaerial silicic explosive eruptions. However, giant pumiceous clasts on the seafloor with curviplanar surfaces are more consistent with examples of effusive pumiceous lava-dome carapaces. These contradictory observations lead us to theoretically examine conflicting fragmentation mechanisms for Havre magma. Using equilibrium and disequilibrium degassing models, and Havre pre-eruptive conditions determined from geochemical and microtextural studies, we: 1) determine that an equilibrium degassing assumption is valid, as decompression rates are far below those that lead to disequilibrium degassing; and 2) calculate that Havre magma would not reach the critical strain rates sufficient to induce fragmentation within the conduit under hydrostatic vent pressure of 9 MPa. Equilibrium model results are consistent with measurements of modal vesicle diameters and magma vesicularity made on samples recovered by the 2015 MESH expedition. This further validates the equilibrium degassing assumption, but implies that Havre magma did not undergo magmatic fragmentation prior to eruption. We consider brittle fragmentation and the propagation of cracks through a vesicular pumiceous carapace as the mechanism required to fragment Havre magma. In line with calculated high mass discharge rates, we propose that rapidly-ascending, coherent magma quenched by seawater produced large pumiceous blocks above the eruptive vent, but the event was not, namely, an `explosive' eruption.

Solution of the comoving-frame equation of transfer in spherically symmetric flows. V - Multilevel atoms. [in early star atmospheres

NASA Technical Reports Server (NTRS)

Mihalas, D.; Kunasz, P. B.

1978-01-01

The coupled radiative transfer and statistical equilibrium equations for multilevel ionic structures in the atmospheres of early-type stars are solved. Both lines and continua are treated consistently; the treatment is applicable throughout a transonic wind, and allows for the presence of background continuum sources and sinks in the transfer. An equivalent-two-level-atoms approach provides the solution for the equations. Calculations for simplified He (+)-like model atoms in parameterized isothermal wind models indicate that subordinate line profiles are sensitive to the assumed mass-loss rate, and to the assumed structure of the velocity law in the atmospheres.

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

Grove, John W.

We investigate sufficient conditions for thermodynamic consistency for equilibrium mixtures. Such models assume that the mass fraction average of the material component equations of state, when closed by a suitable equilibrium condition, provide a composite equation of state for the mixture. Here, we show that the two common equilibrium models of component pressure/temperature equilibrium and volume/temperature equilibrium (Dalton, 1808) define thermodynamically consistent mixture equations of state and that other equilibrium conditions can be thermodynamically consistent provided appropriate values are used for the mixture specific entropy and pressure.

Long-Range Pre-Thermal Time Crystals

NASA Astrophysics Data System (ADS)

Machado, Francisco; Else, Dominic V.; Nayak, Chetan; Yao, Norman

Driven quantum systems have recently enabled the realization of a discrete time crystal - an intrinsically out-of-equilibrium phase of matter that spontaneously breaks time translation symmetry. One strategy to prevent the drive-induced, runaway heating of the time crystal phase is the presence of strong disorder leading to many-body localization. A simpler disorder-less approach is to work in the pre-thermal regime where time crystalline order can persist to long times, before ultimately being destroyed by thermalization. In this talk, we will consider the interplay between long-range interactions, dimensionality, and pre-thermal time-translation symmetry breaking. As an example, we will consider the phase diagram of a 1D long-range pre-thermal time crystal.

Mathematics pre-service teachers’ statistical reasoning about meaning

NASA Astrophysics Data System (ADS)

Kristanto, Y. D.

2018-01-01

This article offers a descriptive qualitative analysis of 3 second-year pre-service teachers’ statistical reasoning about the mean. Twenty-six pre-service teachers were tested using an open-ended problem where they were expected to analyze a method in finding the mean of a data. Three of their test results are selected to be analyzed. The results suggest that the pre-service teachers did not use context to develop the interpretation of mean. Therefore, this article also offers strategies to promote statistical reasoning about mean that use various contexts.

Mathematical analysis of tuberculosis transmission model with delay

NASA Astrophysics Data System (ADS)

Lapaan, R. D.; Collera, J. A.; Addawe, J. M.

2016-11-01

In this paper, a delayed Tuberculosis infection model is formulated and investigated. We showed the existence of disease free equilibrium and endemic equilibrium points. We used La Salle-Lyapunov Invariance Principle to show that if the reproductive number R0 < 1, the disease-free equilibrium of the model is globally asymptotically stable. Numerical simulations are then performed to illustrate the existence of the disease free equilibrium and the endemic equilibrium point for a given value of R0. Thus, when R0 < 1, the disease dies out in the population.

A complex network description on traditional Chinese medicine system

NASA Astrophysics Data System (ADS)

Sun, Anzheng; Zhang, Peipei; He, Yue; Su, Beibei; He, Da-Ren

2004-03-01

Chinese traditional philosophy believes that a healthy body can adjust itself to reach a dynamic equilibrium with the environment. At an ill state the equilibrium is lost. Any single medicine can only attack one problem and cannot recover the whole equilibrium. A prescription formulation (PF) usually contains an "emperor" or principal medicine, several "minister" or assistant medicines, some accessorial medicines, and one or two inducting or harmonizing edicines. Therefore different traditional Chinese medicine (TCM) appears in different number of PFs. The whole TCM system may be viewed as a network set composed of many complete graphs (PFs). The TCMs, which have the highest node degrees in the network, serve as the "bridges" between the complete graphs for forming the network. While the TCMs, which have lowest node degrees in the network, serve as the "emperors" in each complete graph. According to this idea we have performed a manual statistical investigation on approximately 1000 PFs and computed 8 different tatistical properties of the network. The results show that TCM system is a scale-free one and has a nice clustering structure. We are suggesting a dynamical model to describe the development of TCM system.

Stability analysis of the Euler discretization for SIR epidemic model

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

Suryanto, Agus

2014-06-19

In this paper we consider a discrete SIR epidemic model obtained by the Euler method. For that discrete model, existence of disease free equilibrium and endemic equilibrium is established. Sufficient conditions on the local asymptotical stability of both disease free equilibrium and endemic equilibrium are also derived. It is found that the local asymptotical stability of the existing equilibrium is achieved only for a small time step size h. If h is further increased and passes the critical value, then both equilibriums will lose their stability. Our numerical simulations show that a complex dynamical behavior such as bifurcation or chaosmore » phenomenon will appear for relatively large h. Both analytical and numerical results show that the discrete SIR model has a richer dynamical behavior than its continuous counterpart.« less

Memcapacitor model and its application in chaotic oscillator with memristor.

PubMed

Wang, Guangyi; Zang, Shouchi; Wang, Xiaoyuan; Yuan, Fang; Iu, Herbert Ho-Ching

2017-01-01

Memristors and memcapacitors are two new nonlinear elements with memory. In this paper, we present a Hewlett-Packard memristor model and a charge-controlled memcapacitor model and design a new chaotic oscillator based on the two models for exploring the characteristics of memristors and memcapacitors in nonlinear circuits. Furthermore, many basic dynamical behaviors of the oscillator, including equilibrium sets, Lyapunov exponent spectrums, and bifurcations with various circuit parameters, are investigated theoretically and numerically. Our analysis results show that the proposed oscillator possesses complex dynamics such as an infinite number of equilibria, coexistence oscillation, and multi-stability. Finally, a discrete model of the chaotic oscillator is given and the main statistical properties of this oscillator are verified via Digital Signal Processing chip experiments and National Institute of Standards and Technology tests.

The Dynamics of Massive Starless Cores with ALMA

NASA Astrophysics Data System (ADS)

Tan, Jonathan C.; Kong, Shuo; Butler, Michael J.; Caselli, Paola; Fontani, Francesco

2013-12-01

How do stars that are more massive than the Sun form, and thus how is the stellar initial mass function (IMF) established? Such intermediate- and high-mass stars may be born from relatively massive pre-stellar gas cores, which are more massive than the thermal Jeans mass. The turbulent core accretion model invokes such cores as being in approximate virial equilibrium and in approximate pressure equilibrium with their surrounding clump medium. Their internal pressure is provided by a combination of turbulence and magnetic fields. Alternatively, the competitive accretion model requires strongly sub-virial initial conditions that then lead to extensive fragmentation to the thermal Jeans scale, with intermediate- and high-mass stars later forming by competitive Bondi-Hoyle accretion. To test these models, we have identified four prime examples of massive (~100 M ⊙) clumps from mid-infrared extinction mapping of infrared dark clouds. Fontani et al. found high deuteration fractions of N2H+ in these objects, which are consistent with them being starless. Here we present ALMA observations of these four clumps that probe the N2D+ (3-2) line at 2.''3 resolution. We find six N2D+ cores and determine their dynamical state. Their observed velocity dispersions and sizes are broadly consistent with the predictions of the turbulent core model of self-gravitating, magnetized (with Alfvén Mach number mA ~ 1) and virialized cores that are bounded by the high pressures of their surrounding clumps. However, in the most massive cores, with masses up to ~60 M ⊙, our results suggest that moderately enhanced magnetic fields (so that mA ~= 0.3) may be needed for the structures to be in virial and pressure equilibrium. Magnetically regulated core formation may thus be important in controlling the formation of massive cores, inhibiting their fragmentation, and thus helping to establish the stellar IMF.

All human Na(+)-K(+)-ATPase alpha-subunit isoforms have a similar affinity for cardiac glycosides.

PubMed

Wang, J; Velotta, J B; McDonough, A A; Farley, R A

2001-10-01

Three alpha-subunit isoforms of the sodium pump, which is the receptor for cardiac glycosides, are expressed in human heart. The aim of this study was to determine whether these isoforms have distinct affinities for the cardiac glycoside ouabain. Equilibrium ouabain binding to membranes from a panel of different human tissues and cell lines derived from human tissues was compared by an F statistic to determine whether a single population of binding sites or two populations of sites with different affinities would better fit the data. For all tissues, the single-site model fit the data as well as the two-site model. The mean equilibrium dissociation constant (K(d)) for all samples calculated using the single-site model was 18 +/- 6 nM (mean +/- SD). No difference in K(d) was found between nonfailing and failing human heart samples, although the maximum number of binding sites in failing heart was only approximately 50% of the number of sites in nonfailing heart. Measurement of association rate constants and dissociation rate constants confirmed that the binding affinities of the different human alpha-isoforms are similar to each other, although calculated K(d) values were lower than those determined by equilibrium binding. These results indicate both that the affinity of all human alpha-subunit isoforms for ouabain is similar and that the increased sensitivity of failing human heart to cardiac glycosides is probably due to a reduction in the number of pumps in the heart rather than to a selective inhibition of a subset of pumps with different affinities for the drugs.

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.

Rates of profit as correlated sums of random variables

NASA Astrophysics Data System (ADS)

Greenblatt, R. E.

2013-10-01

Profit realization is the dominant feature of market-based economic systems, determining their dynamics to a large extent. Rather than attaining an equilibrium, profit rates vary widely across firms, and the variation persists over time. Differing definitions of profit result in differing empirical distributions. To study the statistical properties of profit rates, I used data from a publicly available database for the US Economy for 2009-2010 (Risk Management Association). For each of three profit rate measures, the sample space consists of 771 points. Each point represents aggregate data from a small number of US manufacturing firms of similar size and type (NAICS code of principal product). When comparing the empirical distributions of profit rates, significant ‘heavy tails’ were observed, corresponding principally to a number of firms with larger profit rates than would be expected from simple models. An apparently novel correlated sum of random variables statistical model was used to model the data. In the case of operating and net profit rates, a number of firms show negative profits (losses), ruling out simple gamma or lognormal distributions as complete models for these data.

An expert panel-based study on recognition of gastro-esophageal reflux in difficult esophageal pH-impedance tracings.

PubMed

Smits, M J; Loots, C M; van Wijk, M P; Bredenoord, A J; Benninga, M A; Smout, A J P M

2015-05-01

Despite existing criteria for scoring gastro-esophageal reflux (GER) in esophageal multichannel pH-impedance measurement (pH-I) tracings, inter- and intra-rater variability is large and agreement with automated analysis is poor. To identify parameters of difficult to analyze pH-I patterns and combine these into a statistical model that can identify GER episodes with an international consensus as gold standard. Twenty-one experts from 10 countries were asked to mark GER presence for adult and pediatric pH-I patterns in an online pre-assessment. During a consensus meeting, experts voted on patterns not reaching majority consensus (>70% agreement). Agreement was calculated between raters, between consensus and individual raters, and between consensus and software generated automated analysis. With eight selected parameters, multiple logistic regression analysis was performed to describe an algorithm sensitive and specific for detection of GER. Majority consensus was reached for 35/79 episodes in the online pre-assessment (interrater κ = 0.332). Mean agreement between pre-assessment scores and final consensus was moderate (κ = 0.466). Combining eight pH-I parameters did not result in a statistically significant model able to identify presence of GER. Recognizing a pattern as retrograde is the best indicator of GER, with 100% sensitivity and 81% specificity with expert consensus as gold standard. Agreement between experts scoring difficult impedance patterns for presence or absence of GER is poor. Combining several characteristics into a statistical model did not improve diagnostic accuracy. Only the parameter 'retrograde propagation pattern' is an indicator of GER in difficult pH-I patterns. © 2015 John Wiley & Sons Ltd.

Description of the General Equilibrium Model of Ecosystem Services (GEMES)

Treesearch

Travis Warziniack; David Finnoff; Jenny Apriesnig

2017-01-01

This paper serves as documentation for the General Equilibrium Model of Ecosystem Services (GEMES). GEMES is a regional computable general equilibrium model that is composed of values derived from natural capital and ecosystem services. It models households, producing sectors, and governments, linked to one another through commodity and factor markets. GEMES was...

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.

Effect of Internet-Based Cognitive Apprenticeship Model (i-CAM) on Statistics Learning among Postgraduate Students

PubMed Central

Saadati, Farzaneh; Ahmad Tarmizi, Rohani

2015-01-01

Because students’ ability to use statistics, which is mathematical in nature, is one of the concerns of educators, embedding within an e-learning system the pedagogical characteristics of learning is ‘value added’ because it facilitates the conventional method of learning mathematics. Many researchers emphasize the effectiveness of cognitive apprenticeship in learning and problem solving in the workplace. In a cognitive apprenticeship learning model, skills are learned within a community of practitioners through observation of modelling and then practice plus coaching. This study utilized an internet-based Cognitive Apprenticeship Model (i-CAM) in three phases and evaluated its effectiveness for improving statistics problem-solving performance among postgraduate students. The results showed that, when compared to the conventional mathematics learning model, the i-CAM could significantly promote students’ problem-solving performance at the end of each phase. In addition, the combination of the differences in students' test scores were considered to be statistically significant after controlling for the pre-test scores. The findings conveyed in this paper confirmed the considerable value of i-CAM in the improvement of statistics learning for non-specialized postgraduate students. PMID:26132553

Study of pre-seismic kHz EM emissions by means of complex systems

NASA Astrophysics Data System (ADS)

Balasis, Georgios; Papadimitriou, Constantinos; Eftaxias, Konstantinos

2010-05-01

The field of study of complex systems holds that the dynamics of complex systems are founded on universal principles that may used to describe disparate problems ranging from particle physics to economies of societies. A corollary is that transferring ideas and results from investigators in hitherto disparate areas will cross-fertilize and lead to important new results. It is well-known that the Boltzmann-Gibbs statistical mechanics works best in dealing with systems composed of either independent subsystems or interacting via short-range forces, and whose subsystems can access all the available phase space. For systems exhibiting long-range correlations, memory, or fractal properties, non-extensive Tsallis statistical mechanics becomes the most appropriate mathematical framework. As it was mentioned a central property of the magnetic storm, solar flare, and earthquake preparation process is the possible occurrence of coherent large-scale collective with a very rich structure, resulting from the repeated nonlinear interactions among collective with a very rich structure, resulting from the repeated nonlinear interactions among its constituents. Consequently, the non-extensive statistical mechanics is an appropriate regime to investigate universality, if any, in magnetic storm, solar flare, earthquake and pre-failure EM emission occurrence. A model for earthquake dynamics coming from a non-extensive Tsallis formulation, starting from first principles, has been recently introduced. This approach leads to a Gutenberg-Richter type law for the magnitude distribution of earthquakes which provides an excellent fit to seismicities generated in various large geographic areas usually identified as "seismic regions". We examine whether the Gutenberg-Richter law corresponding to a non-extensive Tsallis statistics is able to describe the distribution of amplitude of earthquakes, pre-seismic kHz EM emissions (electromagnetic earthquakes), solar flares, and magnetic storms. The analysis shows that the introduced non-extensive model provides an excellent fit to the experimental data, incorporating the characteristics of universality by means of non-extensive statistics into the extreme events under study.

A Modified MELD Model for Chinese Pre-ACLF and ACLF Patients and It Reveals Poor Prognosis in Pre-ACLF Patients

PubMed Central

Zhang, Yimin; Guo, Yongzheng; Xu, Xiaowei; Yang, Qian; Du, Weibo; Liu, Xiaoli; Chen, Yuemei; Huang, Jianrong; Li, Lanjuan

2013-01-01

Background & Aims Acute-on-chronic liver failure (ACLF) is one of the most deadly, prevalent, and costly diseases in Asia. However, no prognostic model has been developed that is based specifically on data gathered from Asian patients with ACLF. The aim of the present study was to quantify the survival time of ACLF among Asians and to develop a prognostic model to estimate the probability of death related to ACLF. Methods We conducted a retrospective observational cohort study to analyze clinical data from 857 patients with ACLF/pre-ACLF who did not undergo liver transplantation. Kaplan–Meier and Cox proportional hazards regression model were used to estimate survival rates and survival affected factors. The area under the receiver operating characteristic curve (auROC) was used to evaluate the performance of the models for predicting early mortality. Results The mortality rates among patients with pre-ACLF at 12 weeks and 24 weeks after diagnosis were 30.5% and 33.2%, respectively. The mortality rates among patients with early-stage ACLF at 12 weeks and 24 weeks after diagnosis were 33.9% and 37.1%, respectively. The difference in survival between pre-ACLF patients and patients in the early stage of ACLF was not statistically significant. The prognostic model identified 5 independent factors significantly associated with survival among patients with ACLF and pre-ACLF: the model for end-stage liver disease (MELD) score; age, hepatic encephalopathy; triglyceride level and platelet count. Conclusion The findings of the present study suggest that the Chinese diagnostic criteria of ACLF might be broadened, thus enabling implementation of a novel model to predict ACLF-related death after comprehensive medical treatment. PMID:23755119

Effects of aircraft noise on the equilibrium of airport residents: Testing and utilization of a new methodology

NASA Technical Reports Server (NTRS)

Francois, J.

1981-01-01

The focus of the investigation is centered around two main themes: an analysis of the effects of aircraft noise on the psychological and physiological equilibrium of airport residents; and an analysis of the sources of variability of sensitivity to noise. The methodology used is presented. Nine statistical tables are included, along with a set of conclusions.

Evaluating the Relationship between Equilibrium Passive Sampler Uptake and Aquatic Organism Bioaccumulation.

EPA Science Inventory

For decades, biomonitoring organisms have been used to assess the bioavailability of hydrophobic organic contaminants (HOCs) at contaminated sediment Superfund sites across the country. Specific applications include evaluating remedy effectiveness and pre- and post-remediation l...

The effect of restructuring student writing in the general chemistry laboratory on student understanding of chemistry and on students' approach to the laboratory course

NASA Astrophysics Data System (ADS)

Rudd, James Andrew, II

Many students encounter difficulties engaging with laboratory-based instruction, and reviews of research have indicated that the value of such instruction is not clearly evident. Traditional forms of writing associated with laboratory activities are commonly in a style used by professional scientists to communicate developed explanations. Students probably lack the interpretative skills of a professional, and writing in this style may not support students in learning how to develop scientific explanations. The Science Writing Heuristic (SWH) is an inquiry-based approach to laboratory instruction designed in part to promote student ability in developing such explanations. However, there is not a convincing body of evidence for the superiority of inquiry-based laboratory instruction in chemistry. In a series of studies, the performance of students using the SWH student template in place of the standard laboratory report format was compared to the performance of students using the standard format. The standard reports had Title, Purpose, Procedure, Data & Observations, Calculations & Graphs, and Discussion sections. The SWH reports had Beginning Questions & Ideas, Tests & Procedures, Observations, Claims, Evidence, and Reflection sections. The pilot study produced evidence that using the SWH improved the quality of laboratory reports, improved student performance on a laboratory exam, and improved student approach to laboratory work. A main study found that SWH students statistically exhibited a better understanding of physical equilibrium when written explanations and equations were analyzed on a lecture exam and performed descriptively better on a physical equilibrium practical exam task. In another main study, the activities covering the general equilibrium concept were restructured as an additional change, and it was found that SWH students exhibited a better understanding of chemical equilibrium as shown by statistically greater success in overcoming the common confusion of interpreting equilibrium as equal concentrations and by statistically better performance when explaining aspects of chemical equilibrium. Both main studies found that students and instructors spent less time on the SWH reports and that students preferred the SWH approach because it increased their level of mental engagement. The studies supported the conclusion that inquiry-based laboratory instruction benefits student learning and attitudes.

Development of Computational Tools for Modeling Thermal and Radiation Effects on Grain Boundary Segregation and Precipitation in Fe-Cr-Ni-based Alloys

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

Yang, Ying

This work aims at developing computational tools for modeling thermal and radiation effects on solute segregation at grain boundaries (GBs) and precipitation. This report described two major efforts. One is the development of computational tools on integrated modeling of thermal equilibrium segregation (TES) and radiation-induced segregation (RIS), from which synergistic effects of thermal and radiation, pre-existing GB segregation have been taken into consideration. This integrated modeling was used in describing the Cr and Ni segregation in the Fe-Cr-Ni alloys. The other effort is thermodynamic modeling on the Fe-Cr-Ni-Mo system which includes the major alloying elements in the investigated alloys inmore » the Advanced Radiation Resistant Materials (ARRM) program. Through thermodynamic calculation, we provide baseline thermodynamic stability of the hardening phase Ni2(Cr,Mo) in selected Ni-based super alloys, and contribute knowledge on mechanistic understanding on the formation of Ni2(Cr,Mo) in the irradiated materials. The major outcomes from this work are listed in the following: 1) Under the simultaneous thermal and irradiation conditions, radiation-induced segregation played a dominant role in the GB segregation. The pre-existing GB segregation only affects the subsequent radiation-induced segregation in the short time. For the same element, the segregation tendency of Cr and Ni due to TES is opposite to it from RIS. The opposite tendency can lead to the formation of W-shape profile. These findings are consistent with literature observation of the transitory W-shape profile. 2) While TES only affects the distance of one or two atomic layers from GBs, the RIS can affect a broader distance from GB. Therefore, the W-shape due to pre-existing GB segregation is much narrower than that due to composition gradient formed during the transient state. Considering the measurement resolution of Auger or STEM analysis, the segregation tendency due to RIS should play a dominant role in the measured values. However, The GB segregation due to pre-existing GB segregation may affect the chemical potential of element at GB, and subsequently the corrosion resistance. 3) Based on the newly developed thermodynamic database of Fe-Cr-Ni-Mo, we predicted the Ni2(Cr,Mo) as a thermodynamically stable phase in all investigated low Fe-content Ni-based alloys. The calculated phase amount decreases with the increasing Fe content, being consistent with that observed in the irradiated materials. 4) The formation of the Ni2(Cr,Mo) phase in irradiated materials is due to irradiation enhanced diffusion. The calculated equilibrium Ni2(Cr,Mo) amount is more than that observed in the irradiated materials, suggesting that the amount of Ni2(Cr,Mo) is likely to increase more with further irradiation.« 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.

Statistical thermodynamics and the size distributions of tropical convective clouds.

NASA Astrophysics Data System (ADS)

Garrett, T. J.; Glenn, I. B.; Krueger, S. K.; Ferlay, N.

2017-12-01

Parameterizations for sub-grid cloud dynamics are commonly developed by using fine scale modeling or measurements to explicitly resolve the mechanistic details of clouds to the best extent possible, and then to formulating these behaviors cloud state for use within a coarser grid. A second is to invoke physical intuition and some very general theoretical principles from equilibrium statistical thermodynamics. This second approach is quite widely used elsewhere in the atmospheric sciences: for example to explain the heat capacity of air, blackbody radiation, or even the density profile or air in the atmosphere. Here we describe how entrainment and detrainment across cloud perimeters is limited by the amount of available air and the range of moist static energy in the atmosphere, and that constrains cloud perimeter distributions to a power law with a -1 exponent along isentropes and to a Boltzmann distribution across isentropes. Further, the total cloud perimeter density in a cloud field is directly tied to the buoyancy frequency of the column. These simple results are shown to be reproduced within a complex dynamic simulation of a tropical convective cloud field and in passive satellite observations of cloud 3D structures. The implication is that equilibrium tropical cloud structures can be inferred from the bulk thermodynamic structure of the atmosphere without having to analyze computationally expensive dynamic simulations.

The applications of Complexity Theory and Tsallis Non-extensive Statistics at Solar Plasma Dynamics

NASA Astrophysics Data System (ADS)

Pavlos, George

2015-04-01

As the solar plasma lives far from equilibrium it is an excellent laboratory for testing complexity theory and non-equilibrium statistical mechanics. In this study, we present the highlights of complexity theory and Tsallis non extensive statistical mechanics as concerns their applications at solar plasma dynamics, especially at sunspot, solar flare and solar wind phenomena. Generally, when a physical system is driven far from equilibrium states some novel characteristics can be observed related to the nonlinear character of dynamics. Generally, the nonlinearity in space plasma dynamics can generate intermittent turbulence with the typical characteristics of the anomalous diffusion process and strange topologies of stochastic space plasma fields (velocity and magnetic fields) caused by the strange dynamics and strange kinetics (Zaslavsky, 2002). In addition, according to Zelenyi and Milovanov (2004) the complex character of the space plasma system includes the existence of non-equilibrium (quasi)-stationary states (NESS) having the topology of a percolating fractal set. The stabilization of a system near the NESS is perceived as a transition into a turbulent state determined by self-organization processes. The long-range correlation effects manifest themselves as a strange non-Gaussian behavior of kinetic processes near the NESS plasma state. The complex character of space plasma can also be described by the non-extensive statistical thermodynamics pioneered by Tsallis, which offers a consistent and effective theoretical framework, based on a generalization of Boltzmann - Gibbs (BG) entropy, to describe far from equilibrium nonlinear complex dynamics (Tsallis, 2009). In a series of recent papers, the hypothesis of Tsallis non-extensive statistics in magnetosphere, sunspot dynamics, solar flares, solar wind and space plasma in general, was tested and verified (Karakatsanis et al., 2013; Pavlos et al., 2014; 2015). Our study includes the analysis of solar plasma time series at three cases: sunspot index, solar flare and solar wind data. The non-linear analysis of the sunspot index is embedded in the non-extensive statistical theory of Tsallis (1988; 2004; 2009). The q-triplet of Tsallis, as well as the correlation dimension and the Lyapunov exponent spectrum were estimated for the SVD components of the sunspot index timeseries. Also the multifractal scaling exponent spectrum f(a), the generalized Renyi dimension spectrum D(q) and the spectrum J(p) of the structure function exponents were estimated experimentally and theoretically by using the q-entropy principle included in Tsallis non-extensive statistical theory, following Arimitsu and Arimitsu (2000, 2001). Our analysis showed clearly the following: (a) a phase transition process in the solar dynamics from high dimensional non-Gaussian SOC state to a low dimensional non-Gaussian chaotic state, (b) strong intermittent solar turbulence and anomalous (multifractal) diffusion solar process, which is strengthened as the solar dynamics makes a phase transition to low dimensional chaos in accordance to Ruzmaikin, Zelenyi and Milovanov's studies (Zelenyi and Milovanov, 1991; Milovanov and Zelenyi, 1993; Ruzmakin et al., 1996), (c) faithful agreement of Tsallis non-equilibrium statistical theory with the experimental estimations of: (i) non-Gaussian probability distribution function P(x), (ii) multifractal scaling exponent spectrum f(a) and generalized Renyi dimension spectrum Dq, (iii) exponent spectrum J(p) of the structure functions estimated for the sunspot index and its underlying non equilibrium solar dynamics. Also, the q-triplet of Tsallis as well as the correlation dimension and the Lyapunov exponent spectrum were estimated for the singular value decomposition (SVD) components of the solar flares timeseries. Also the multifractal scaling exponent spectrum f(a), the generalized Renyi dimension spectrum D(q) and the spectrum J(p) of the structure function exponents were estimated experimentally and theoretically by using the q-entropy principle included in Tsallis non-extensive statistical theory, following Arimitsu and Arimitsu (2000). Our analysis showed clearly the following: (a) a phase transition process in the solar flare dynamics from a high dimensional non-Gaussian self-organized critical (SOC) state to a low dimensional also non-Gaussian chaotic state, (b) strong intermittent solar corona turbulence and an anomalous (multifractal) diffusion solar corona process, which is strengthened as the solar corona dynamics makes a phase transition to low dimensional chaos, (c) faithful agreement of Tsallis non-equilibrium statistical theory with the experimental estimations of the functions: (i) non-Gaussian probability distribution function P(x), (ii) f(a) and D(q), and (iii) J(p) for the solar flares timeseries and its underlying non-equilibrium solar dynamics, and (d) the solar flare dynamical profile is revealed similar to the dynamical profile of the solar corona zone as far as the phase transition process from self-organized criticality (SOC) to chaos state. However the solar low corona (solar flare) dynamical characteristics can be clearly discriminated from the dynamical characteristics of the solar convection zone. At last we present novel results revealing non-equilibrium phase transition processes in the solar wind plasma during a strong shock event, which can take place in Solar wind plasma system. The solar wind plasma as well as the entire solar plasma system is a typical case of stochastic spatiotemporal distribution of physical state variables such as force fields ( ) and matter fields (particle and current densities or bulk plasma distributions). This study shows clearly the non-extensive and non-Gaussian character of the solar wind plasma and the existence of multi-scale strong correlations from the microscopic to the macroscopic level. It also underlines the inefficiency of classical magneto-hydro-dynamic (MHD) or plasma statistical theories, based on the classical central limit theorem (CLT), to explain the complexity of the solar wind dynamics, since these theories include smooth and differentiable spatial-temporal functions (MHD theory) or Gaussian statistics (Boltzmann-Maxwell statistical mechanics). On the contrary, the results of this study indicate the presence of non-Gaussian non-extensive statistics with heavy tails probability distribution functions, which are related to the q-extension of CLT. Finally, the results of this study can be understood in the framework of modern theoretical concepts such as non-extensive statistical mechanics (Tsallis, 2009), fractal topology (Zelenyi and Milovanov, 2004), turbulence theory (Frisch, 1996), strange dynamics (Zaslavsky, 2002), percolation theory (Milovanov, 1997), anomalous diffusion theory and anomalous transport theory (Milovanov, 2001), fractional dynamics (Tarasov, 2013) and non-equilibrium phase transition theory (Chang, 1992). References 1. T. Arimitsu, N. Arimitsu, Tsallis statistics and fully developed turbulence, J. Phys. A: Math. Gen. 33 (2000) L235. 2. T. Arimitsu, N. Arimitsu, Analysis of turbulence by statistics based on generalized entropies, Physica A 295 (2001) 177-194. 3. T. Chang, Low-dimensional behavior and symmetry braking of stochastic systems near criticality can these effects be observed in space and in the laboratory, IEEE 20 (6) (1992) 691-694. 4. U. Frisch, Turbulence, Cambridge University Press, Cambridge, UK, 1996, p. 310. 5. L.P. Karakatsanis, G.P. Pavlos, M.N. Xenakis, Tsallis non-extensive statistics, intermittent turbulence, SOC and chaos in the solar plasma. Part two: Solar flares dynamics, Physica A 392 (2013) 3920-3944. 6. A.V. Milovanov, Topological proof for the Alexander-Orbach conjecture, Phys. Rev. E 56 (3) (1997) 2437-2446. 7. A.V. Milovanov, L.M. Zelenyi, Fracton excitations as a driving mechanism for the self-organized dynamical structuring in the solar wind, Astrophys. Space Sci. 264 (1-4) (1999) 317-345. 8. A.V. Milovanov, Stochastic dynamics from the fractional Fokker-Planck-Kolmogorov equation: large-scale behavior of the turbulent transport coefficient, Phys. Rev. E 63 (2001) 047301. 9. G.P. Pavlos, et al., Universality of non-extensive Tsallis statistics and time series analysis: Theory and applications, Physica A 395 (2014) 58-95. 10. G.P. Pavlos, et al., Tsallis non-extensive statistics and solar wind plasma complexity, Physica A 422 (2015) 113-135. 11. A.A. Ruzmaikin, et al., Spectral properties of solar convection and diffusion, ApJ 471 (1996) 1022. 12. V.E. Tarasov, Review of some promising fractional physical models, Internat. J. Modern Phys. B 27 (9) (2013) 1330005. 13. C. Tsallis, Possible generalization of BG statistics, J. Stat. Phys. J 52 (1-2) (1988) 479-487. 14. C. Tsallis, Nonextensive statistical mechanics: construction and physical interpretation, in: G.M. Murray, C. Tsallis (Eds.), Nonextensive Entropy-Interdisciplinary Applications, Oxford Univ. Press, 2004, pp. 1-53. 15. C. Tsallis, Introduction to Non-Extensive Statistical Mechanics, Springer, 2009. 16. G.M. Zaslavsky, Chaos, fractional kinetics, and anomalous transport, Physics Reports 371 (2002) 461-580. 17. L.M. Zelenyi, A.V. Milovanov, Fractal properties of sunspots, Sov. Astron. Lett. 17 (6) (1991) 425. 18. L.M. Zelenyi, A.V. Milovanov, Fractal topology and strange kinetics: from percolation theory to problems in cosmic electrodynamics, Phys.-Usp. 47 (8), (2004) 749-788.

Towards Non-Equilibrium Dynamics with Trapped Ions

NASA Astrophysics Data System (ADS)

Silbert, Ariel; Jubin, Sierra; Doret, Charlie

2016-05-01

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. One example of particular relevance to experiments in trapped ion quantum information processing, metrology, and precision spectroscopy is the approach to thermal equilibrium of sympathetically cooled linear ion chains. Suitable manipulation of experimental parameters permits exploration of the quantum-to-classical crossover between ballistic transport and diffusive, Fourier's Law conduction, a topic of interest not only to the trapped ion community but also for the development of microelectronic devices and other nanoscale structures. We present progress towards trapping chains of multiple co-trapped calcium isotopes geared towards measuring thermal equilibration and discuss plans for future experiments in non-equilibrium statistical mechanics. This work is supported by Cottrell College Science Award from the Research Corporation for Science Advancement and by Williams College.

Equilibrium and kinetic models for colloid release under transient solution chemistry conditions

USDA-ARS?s Scientific Manuscript database

We present continuum models to describe colloid release in the subsurface during transient physicochemical conditions. Our modeling approach relates the amount of colloid release to changes in the fraction of the solid surface area that contributes to retention. Equilibrium, kinetic, equilibrium and...

SiGN-SSM: open source parallel software for estimating gene networks with state space models.

PubMed

Tamada, Yoshinori; Yamaguchi, Rui; Imoto, Seiya; Hirose, Osamu; Yoshida, Ryo; Nagasaki, Masao; Miyano, Satoru

2011-04-15

SiGN-SSM is an open-source gene network estimation software able to run in parallel on PCs and massively parallel supercomputers. The software estimates a state space model (SSM), that is a statistical dynamic model suitable for analyzing short time and/or replicated time series gene expression profiles. SiGN-SSM implements a novel parameter constraint effective to stabilize the estimated models. Also, by using a supercomputer, it is able to determine the gene network structure by a statistical permutation test in a practical time. SiGN-SSM is applicable not only to analyzing temporal regulatory dependencies between genes, but also to extracting the differentially regulated genes from time series expression profiles. SiGN-SSM is distributed under GNU Affero General Public Licence (GNU AGPL) version 3 and can be downloaded at http://sign.hgc.jp/signssm/. The pre-compiled binaries for some architectures are available in addition to the source code. The pre-installed binaries are also available on the Human Genome Center supercomputer system. The online manual and the supplementary information of SiGN-SSM is available on our web site. tamada@ims.u-tokyo.ac.jp.

A Statistical Test of Walrasian Equilibrium by Means of Complex Networks Theory

NASA Astrophysics Data System (ADS)

Bargigli, Leonardo; Viaggiu, Stefano; Lionetto, Andrea

2016-10-01

We represent an exchange economy in terms of statistical ensembles for complex networks by introducing the concept of market configuration. This is defined as a sequence of nonnegative discrete random variables {w_{ij}} describing the flow of a given commodity from agent i to agent j. This sequence can be arranged in a nonnegative matrix W which we can regard as the representation of a weighted and directed network or digraph G. Our main result consists in showing that general equilibrium theory imposes highly restrictive conditions upon market configurations, which are in most cases not fulfilled by real markets. An explicit example with reference to the e-MID interbank credit market is provided.

Development and Validation of an Instrument to Measure Indonesian Pre-Service Teachers' Conceptions of Statistics

ERIC Educational Resources Information Center

Idris, Khairiani; Yang, Kai-Lin

2017-01-01

This article reports the results of a mixed-methods approach to develop and validate an instrument to measure Indonesian pre-service teachers' conceptions of statistics. First, a phenomenographic study involving a sample of 44 participants uncovered six categories of conceptions of statistics. Second, an instrument of conceptions of statistics was…

Modeling Stochastic Kinetics of Molecular Machines at Multiple Levels: From Molecules to Modules

PubMed Central

Chowdhury, Debashish

2013-01-01

A molecular machine is either a single macromolecule or a macromolecular complex. In spite of the striking superficial similarities between these natural nanomachines and their man-made macroscopic counterparts, there are crucial differences. Molecular machines in a living cell operate stochastically in an isothermal environment far from thermodynamic equilibrium. In this mini-review we present a catalog of the molecular machines and an inventory of the essential toolbox for theoretically modeling these machines. The tool kits include 1), nonequilibrium statistical-physics techniques for modeling machines and machine-driven processes; and 2), statistical-inference methods for reverse engineering a functional machine from the empirical data. The cell is often likened to a microfactory in which the machineries are organized in modular fashion; each module consists of strongly coupled multiple machines, but different modules interact weakly with each other. This microfactory has its own automated supply chain and delivery system. Buoyed by the success achieved in modeling individual molecular machines, we advocate integration of these models in the near future to develop models of functional modules. A system-level description of the cell from the perspective of molecular machinery (the mechanome) is likely to emerge from further integrations that we envisage here. PMID:23746505

The assumption of equilibrium in models of migration.

PubMed

Schachter, J; Althaus, P G

1993-02-01

In recent articles Evans (1990) and Harrigan and McGregor (1993) (hereafter HM) scrutinized the equilibrium model of migration presented in a 1989 paper by Schachter and Althaus. This model used standard microeconomics to analyze gross interregional migration flows based on the assumption that gross flows are in approximate equilibrium. HM criticized the model as theoretically untenable, while Evans summoned empirical as well as theoretical objections. HM claimed that equilibrium of gross migration flows could be ruled out on theoretical grounds. They argued that the absence of net migration requires that either all regions have equal populations or that unsustainable regional migration propensities must obtain. In fact some moves are inter- and other are intraregional. It does not follow, however, that the number of interregional migrants will be larger for the more populous region. Alternatively, a country could be divided into a large number of small regions that have equal populations. With uniform propensities to move, each of these analytical regions would experience in equilibrium zero net migration. Hence, the condition that net migration equal zero is entirely consistent with unequal distributions of population across regions. The criticisms of Evans were based both on flawed reasoning and on misinterpretation of the results of a number of econometric studies. His reasoning assumed that the existence of demand shifts as found by Goldfarb and Yezer (1987) and Topel (1986) invalidated the equilibrium model. The equilibrium never really obtains exactly, but economic modeling of migration properly begins with a simple equilibrium model of the system. A careful reading of the papers Evans cited in support of his position showed that in fact they affirmed rather than denied the appropriateness of equilibrium modeling. Zero net migration together with nonzero gross migration are not theoretically incompatible with regional heterogeneity of population, wages, or amenities.

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

Lei, Huan; Baker, Nathan A.; Li, Xiantao

We present a data-driven approach to determine the memory kernel and random noise of the generalized Langevin equation. To facilitate practical implementations, we parameterize the kernel function in the Laplace domain by a rational function, with coefficients directly linked to the equilibrium statistics of the coarse-grain variables. Further, we show that such an approximation can be constructed to arbitrarily high order. Within these approximations, the generalized Langevin dynamics can be embedded in an extended stochastic model without memory. We demonstrate how to introduce the stochastic noise so that the fluctuation-dissipation theorem is exactly satisfied.

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

Gevorkyan, A. S., E-mail: g-ashot@sci.am; Sahakyan, V. V.

We study the classical 1D Heisenberg spin glasses in the framework of nearest-neighboring model. Based on the Hamilton equations we obtained the system of recurrence equations which allows to perform node-by-node calculations of a spin-chain. It is shown that calculations from the first principles of classical mechanics lead to ℕℙ hard problem, that however in the limit of the statistical equilibrium can be calculated by ℙ algorithm. For the partition function of the ensemble a new representation is offered in the form of one-dimensional integral of spin-chains’ energy distribution.

Sir Fred Hoyle and the theory of the synthesis of the elements

NASA Astrophysics Data System (ADS)

Arnett, David

Some of Fred Hoyle's pioneering ideas about the site and the nature of the synthesis of the elements are examined in a modern context of theory, experiment and observations. Hoyle's ideas concerning the nucleosynthesis cycle of stellar birth and death, rotational instability of supernovae, the onion-skin model of presupernovae, neutronization, nuclear statistical equilibrium and core collapse, thermonuclear supernovae, nucleosynthesis processes and freeze-out are discussed. The history of the clash of theory and experiment on the second excited state of 8Be and helium ignition in red giants is reviewed.

Aggregation and Disaggregation of Senile Plaques in Alzheimer Disease

NASA Astrophysics Data System (ADS)

Cruz, L.; Urbanc, B.; Buldyrev, S. V.; Christie, R.; Gomez-Isla, T.; Havlin, S.; McNamara, M.; Stanley, H. E.; Hyman, B. T.

1997-07-01

We quantitatively analyzed, using laser scanning confocal microscopy, the three-dimensional structure of individual senile plaques in Alzheimer disease. We carried out the quantitative analysis using statistical methods to gain insights about the processes that govern Aβ peptide deposition. Our results show that plaques are complex porous structures with characteristic pore sizes. We interpret plaque morphology in the context of a new dynamical model based on competing aggregation and disaggregation processes in kinetic steady-state equilibrium with an additional diffusion process allowing Aβ deposits to diffuse over the surface of plaques.

A statistical formulation of one-dimensional electron fluid turbulence

NASA Technical Reports Server (NTRS)

Fyfe, D.; Montgomery, D.

1977-01-01

A one-dimensional electron fluid model is investigated using the mathematical methods of modern fluid turbulence theory. Non-dissipative equilibrium canonical distributions are determined in a phase space whose co-ordinates are the real and imaginary parts of the Fourier coefficients for the field variables. Spectral densities are calculated, yielding a wavenumber electric field energy spectrum proportional to k to the negative second power for large wavenumbers. The equations of motion are numerically integrated and the resulting spectra are found to compare well with the theoretical predictions.

Fundamental Study of Three-dimensional Fast Spin-echo Imaging with Spoiled Equilibrium Pulse.

PubMed

Ogawa, Masashi; Kaji, Naoto; Tsuchihashi, Toshio

2017-01-01

Three-dimensional fast spin-echo (3D FSE) imaging with variable refocusing flip angle has been recently applied to pre- or post-enhanced T 1 -weighted imaging. To reduce the acquisition time, this sequence requires higher echo train length (ETL), which potentially causes decreased T 1 contrast. Spoiled equilibrium (SpE) pulse consists of a resonant +90° radiofrequency (RF) pulse and is applied at the end of the echo train. This +90° RF pulse brings residual transverse magnetization to the negative longitudinal axis, which makes it possible to increase T 1 contrast. The purpose of our present study was to examine factors that influence the effect of spoiled equilibrium pulse and the relationship between T 1 contrast improvement and imaging parameters and to understand the characteristics of spoiled equilibrium pulse. Phantom studies were conducted using an magnetic resonance imaging (MRI) phantom made of polyvinyl alcohol gel. To evaluate the effect of spoiled equilibrium pulse with changes in repetition time (TR), ETL, and refocusing flip angle, we measured the signal-to-noise ratio and contrast-to-noise ratio (CNR). The effect of spoiled equilibrium pulse was evaluated by calculating the enhancement rate of CNR. The factors that influence the effect of spoiled equilibrium pulse are TR, ETL, and relaxation time of tissues. Spoiled equilibrium pulse is effective with increasing TR and decreasing ETL. The shorter the T 1 value, the better the spoiled equilibrium pulse functions. However, for tissues in which the T 1 value is long (>600 ms), at a TR of 600 ms, improvement in T 1 contrast by applying spoiled equilibrium pulse cannot be expected.

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.

Economic communication model set

NASA Astrophysics Data System (ADS)

Zvereva, Olga M.; Berg, Dmitry B.

2017-06-01

This paper details findings from the research work targeted at economic communications investigation with agent-based models usage. The agent-based model set was engineered to simulate economic communications. Money in the form of internal and external currencies was introduced into the models to support exchanges in communications. Every model, being based on the general concept, has its own peculiarities in algorithm and input data set since it was engineered to solve the specific problem. Several and different origin data sets were used in experiments: theoretic sets were estimated on the basis of static Leontief's equilibrium equation and the real set was constructed on the basis of statistical data. While simulation experiments, communication process was observed in dynamics, and system macroparameters were estimated. This research approved that combination of an agent-based and mathematical model can cause a synergetic effect.

Modeling stock return distributions with a quantum harmonic oscillator

NASA Astrophysics Data System (ADS)

Ahn, K.; Choi, M. Y.; Dai, B.; Sohn, S.; Yang, B.

2017-11-01

We propose a quantum harmonic oscillator as a model for the market force which draws a stock return from short-run fluctuations to the long-run equilibrium. The stochastic equation governing our model is transformed into a Schrödinger equation, the solution of which features “quantized” eigenfunctions. Consequently, stock returns follow a mixed χ distribution, which describes Gaussian and non-Gaussian features. Analyzing the Financial Times Stock Exchange (FTSE) All Share Index, we demonstrate that our model outperforms traditional stochastic process models, e.g., the geometric Brownian motion and the Heston model, with smaller fitting errors and better goodness-of-fit statistics. In addition, making use of analogy, we provide an economic rationale of the physics concepts such as the eigenstate, eigenenergy, and angular frequency, which sheds light on the relationship between finance and econophysics literature.

Potential pitfalls when denoising resting state fMRI data using nuisance regression.

PubMed

Bright, Molly G; Tench, Christopher R; Murphy, Kevin

2017-07-01

In resting state fMRI, it is necessary to remove signal variance associated with noise sources, leaving cleaned fMRI time-series that more accurately reflect the underlying intrinsic brain fluctuations of interest. This is commonly achieved through nuisance regression, in which the fit is calculated of a noise model of head motion and physiological processes to the fMRI data in a General Linear Model, and the "cleaned" residuals of this fit are used in further analysis. We examine the statistical assumptions and requirements of the General Linear Model, and whether these are met during nuisance regression of resting state fMRI data. Using toy examples and real data we show how pre-whitening, temporal filtering and temporal shifting of regressors impact model fit. Based on our own observations, existing literature, and statistical theory, we make the following recommendations when employing nuisance regression: pre-whitening should be applied to achieve valid statistical inference of the noise model fit parameters; temporal filtering should be incorporated into the noise model to best account for changes in degrees of freedom; temporal shifting of regressors, although merited, should be achieved via optimisation and validation of a single temporal shift. We encourage all readers to make simple, practical changes to their fMRI denoising pipeline, and to regularly assess the appropriateness of the noise model used. By negotiating the potential pitfalls described in this paper, and by clearly reporting the details of nuisance regression in future manuscripts, we hope that the field will achieve more accurate and precise noise models for cleaning the resting state fMRI time-series. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

Experimental testing of olivine-melt equilibrium models at high temperatures

NASA Astrophysics Data System (ADS)

Krasheninnikov, S. P.; Sobolev, A. V.; Batanova, V. G.; Kargaltsev, A. A.; Borisov, A. A.

2017-08-01

Data are presented on the equilibrium compositions of olivine and melts in the products of 101 experiments performed at 1300-1600°C, atmospheric pressure, and controlled oxygen fugacity by means of new equipment at the Vernadsky Institute. It was shown that the available models of the olivine-melt equilibrium describe with insufficient adequacy the natural systems at temperatures over 1400°C. The most adequate is the model by Ford et al. (1983). However, this model overestimates systematically the equilibrium temperature with underestimating by 20-40°C at 1450-1600°C. These data point to the need for developing a new, improved quantitative model of the olivine-melt equilibrium for high-temperature magnesian melts, as well as to the possibility of these studies on the basis of the equipment presented.

The effects of academic grouping on student performance in science

NASA Astrophysics Data System (ADS)

Scoggins, Sally Smykla

The current action research study explored how student placement in heterogeneous or homogeneous classes in seventh-grade science affected students' eighth-grade Science State of Texas Assessment of Academic Readiness (STAAR) scores, and how ability grouping affected students' scores based on race and socioeconomic status. The population included all eighth-grade students in the target district who took the regular eighth-grade science STAAR over four academic school years. The researcher ran three statistical tests: a t-test for independent samples, a one-way between subjects analysis of variance (ANOVA) and a two-way between subjects ANOVA. The results showed no statistically significant difference between eighth-grade Pre-AP students from seventh-grade Pre-AP classes and eighth-grade Pre-AP students from heterogeneous seventh-grade classes and no statistically significant difference between Pre-AP students' scores based on socioeconomic status. There was no statistically significant interaction between socioeconomic status and the seventh-grade science classes. The scores between regular eighth-grade students who were in heterogeneous seventh-grade classes were statistically significantly higher than the scores of regular eighth-grade students who were in regular seventh-grade classes. The results also revealed that the scores of students who were White were statistically significantly higher than the scores of students who were Black and Hispanic. Black and Hispanic scores did not differ significantly. Further results indicated that the STAAR Level II and Level III scores were statistically significantly higher for the Pre-AP eighth-grade students who were in heterogeneous seventh-grade classes than the STAAR Level II and Level III scores of Pre-AP eighth-grade students who were in Pre-AP seventh-grade classes.

Measurement of the cross section of the residues from the 11B-induced reaction on 89Y and 93Nb: Production of 97Ru and Rhm101

NASA Astrophysics Data System (ADS)

Kumar, Deepak; Maiti, Moumita

2017-06-01

Background: The heavy-ion induced reactions on intermediate mass targets are complex in nature, even at the low energies. To understand those nuclear reaction phenomena in detail, more experimental studies are required in a wide range of energies. Purpose: Investigation of heavy-ion reactions by measuring production cross sections of the residues produced in the 11B-induced reactions on 89Y and 93Nb at low energies, near and above the barrier, and to check the effectiveness of the different nuclear models to explain them. Further, aim is also to optimize the production parameters of neutron deficient medically relevant 97Ru and Rhm101 radioisotopes produced in those reactions, respectively. Method: The 11B beam was allowed to impinge on 89Y and 93Nb foils supported by an aluminum (Al) catcher foil, arranged in a stack, in 27.5-58.7 and 30.6-62.3 MeV energy range, respectively. The off-line γ -ray spectrometry was carried out after the end of bombardment to measure the activity of the radionuclides produced in each foil and cross sections were calculated. Measured cross-sectional data were analyzed in terms of compound and precompound model calculations. Results: The measured cross sections of Ru,9597, 96,95,94Tc, Mom93, Ym90 radionuclides produced in the 11B+89Y reaction, and 101,100,99Pd, 101m,100,99mRh, 97Ru produced in the 11B+93Nb reaction showed good agreement with the model calculations based on the Hauser-Feshbach formulation and exciton model. Unlike theoretical estimation, consistent production of Ym90 was observed in the 11B+89Y reaction. Substantial pre-equilibrium contribution was noticed in the 3 n reaction channel in both reactions. Conclusions: Theoretical estimations confirmed that major production yields are mostly contributed by the compound reaction process. Pre-equilibrium emissions contributed at the high energy tail of the 3 n channel for both reactions. Moreover, an indirect signature of a direct reaction influence was also observed in the Ym90 production.

MINTEQA2

EPA Science Inventory

MINTEQA2 is a equilibrium speciation model that can be used to calculate the equilibrium composition of dilute aqueous solutions in the laboratory or in natural aqueous systems. The model is useful for calculating the equilibrium mass distribution among dissolved species, adsorb...

Expedition 11 Preflight

NASA Image and Video Library

2005-04-10

Expedition 11 Flight Engineer John Phillips takes part in a tilt table test, Monday, April 11, 2005, in Baikonur, Kazakhstan as technicians collect pre-launch data on the state of his equilibrium prior to the April 15 launch to the International Space Station. Photo Credit: (NASA/Bill Ingalls)

Statistical Mechanics of the Human Placenta: A Stationary State of a Near-Equilibrium System in a Linear Regime.

PubMed

Lecarpentier, Yves; Claes, Victor; Hébert, Jean-Louis; Krokidis, Xénophon; Blanc, François-Xavier; Michel, Francine; Timbely, Oumar

2015-01-01

All near-equilibrium systems under linear regime evolve to stationary states in which there is constant entropy production rate. In an open chemical system that exchanges matter and energy with the exterior, we can identify both the energy and entropy flows associated with the exchange of matter and energy. This can be achieved by applying statistical mechanics (SM), which links the microscopic properties of a system to its bulk properties. In the case of contractile tissues such as human placenta, Huxley's equations offer a phenomenological formalism for applying SM. SM was investigated in human placental stem villi (PSV) (n = 40). PSV were stimulated by means of KCl exposure (n = 20) and tetanic electrical stimulation (n = 20). This made it possible to determine statistical entropy (S), internal energy (E), affinity (A), thermodynamic force (A / T) (T: temperature), thermodynamic flow (v) and entropy production rate (A / T x v). We found that PSV operated near equilibrium, i.e., A ≺≺ 2500 J/mol and in a stationary linear regime, i.e., (A / T) varied linearly with v. As v was dramatically low, entropy production rate which quantified irreversibility of chemical processes appeared to be the lowest ever observed in any contractile system.

An Initial Non-Equilibrium Porous-Media Model for CFD Simulation of Stirling Regenerators

NASA Technical Reports Server (NTRS)

Tew, Roy C.; Simon, Terry; Gedeon, David; Ibrahim, Mounir; Rong, Wei

2006-01-01

The objective of this paper is to define empirical parameters for an initial thermal non-equilibrium porous-media model for use in Computational Fluid Dynamics (CFD) codes for simulation of Stirling regenerators. The two codes currently used at Glenn Research Center for Stirling modeling are Fluent and CFD-ACE. The codes porous-media models are equilibrium models, which assume solid matrix and fluid are in thermal equilibrium. This is believed to be a poor assumption for Stirling regenerators; Stirling 1-D regenerator models, used in Stirling design, use non-equilibrium regenerator models and suggest regenerator matrix and gas average temperatures can differ by several degrees at a given axial location and time during the cycle. Experimentally based information was used to define: hydrodynamic dispersion, permeability, inertial coefficient, fluid effective thermal conductivity, and fluid-solid heat transfer coefficient. Solid effective thermal conductivity was also estimated. Determination of model parameters was based on planned use in a CFD model of Infinia's Stirling Technology Demonstration Converter (TDC), which uses a random-fiber regenerator matrix. Emphasis is on use of available data to define empirical parameters needed in a thermal non-equilibrium porous media model for Stirling regenerator simulation. Such a model has not yet been implemented by the authors or their associates.

The non-equilibrium and energetic cost of sensory adaptation

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

Lan, G.; Sartori, Pablo; Tu, Y.

2011-03-24

Biological sensory systems respond to external signals in short time and adapt to permanent environmental changes over a longer timescale to maintain high sensitivity in widely varying environments. In this work we have shown how all adaptation dynamics are intrinsically non-equilibrium and free energy is dissipated. We show that the dissipated energy is utilized to maintain adaptation accuracy. A universal relation between the energy dissipation and the optimum adaptation accuracy is established by both a general continuum model and a discrete model i n the specific case of the well-known E. coli chemo-sensory adaptation. Our study suggests that cellular levelmore » adaptations are fueled by hydrolysis of high energy biomolecules, such as ATP. The relevance of this work lies on linking the functionality of a biological system (sensory adaptation) with a concept rooted in statistical physics (energy dissipation), by a mathematical law. This has been made possible by identifying a general sensory system with a non-equilibrium steady state (a stationary state in which the probability current is not zero, but its divergence is, see figure), and then numerically and analytically solving the Fokker-Planck and Master Equations which describe the sensory adaptive system. The application of our general results to the case of E. Coli has shed light on why this system uses the high energy SAM molecule to perform adaptation, since using the more common ATP would not suffice to obtain the required adaptation accuracy.« less

Unfolding single RNA molecules: bridging the gap between equilibrium and non-equilibrium statistical thermodynamics.

PubMed

Bustamante, Carlos

2005-11-01

During the last 15 years, scientists have developed methods that permit the direct mechanical manipulation of individual molecules. Using this approach, they have begun to investigate the effect of force and torque in chemical and biochemical reactions. These studies span from the study of the mechanical properties of macromolecules, to the characterization of molecular motors, to the mechanical unfolding of individual proteins and RNA. Here I present a review of some of our most recent results using mechanical force to unfold individual molecules of RNA. These studies make it possible to follow in real time the trajectory of each molecule as it unfolds and characterize the various intermediates of the reaction. Moreover, if the process takes place reversibly it is possible to extract both kinetic and thermodynamic information from these experiments at the same time that we characterize the forces that maintain the three-dimensional structure of the molecule in solution. These studies bring us closer to the biological unfolding processes in the cell as they simulate in vitro, the mechanical unfolding of RNAs carried out in the cell by helicases. If the unfolding process occurs irreversibly, I show here that single-molecule experiments can still provide equilibrium, thermodynamic information from non-equilibrium data by using recently discovered fluctuation theorems. Such theorems represent a bridge between equilibrium and non-equilibrium statistical mechanics. In fact, first derived in 1997, the first experimental demonstration of the validity of fluctuation theorems was obtained by unfolding mechanically a single molecule of RNA. It is perhaps a sign of the times that important physical results are these days used to extract information about biological systems and that biological systems are being used to test and confirm fundamental new laws in physics.

Distinguishing models of reionization using future radio observations of 21-cm 1-point statistics

NASA Astrophysics Data System (ADS)

Watkinson, C. A.; Pritchard, J. R.

2014-10-01

We explore the impact of reionization topology on 21-cm statistics. Four reionization models are presented which emulate large ionized bubbles around overdense regions (21CMFAST/global-inside-out), small ionized bubbles in overdense regions (local-inside-out), large ionized bubbles around underdense regions (global-outside-in) and small ionized bubbles around underdense regions (local-outside-in). We show that first generation instruments might struggle to distinguish global models using the shape of the power spectrum alone. All instruments considered are capable of breaking this degeneracy with the variance, which is higher in outside-in models. Global models can also be distinguished at small scales from a boost in the power spectrum from a positive correlation between the density and neutral-fraction fields in outside-in models. Negative skewness is found to be unique to inside-out models and we find that pre-Square Kilometre Array (SKA) instruments could detect this feature in maps smoothed to reduce noise errors. The early, mid- and late phases of reionization imprint signatures in the brightness-temperature moments, we examine their model dependence and find pre-SKA instruments capable of exploiting these timing constraints in smoothed maps. The dimensional skewness is introduced and is shown to have stronger signatures of the early and mid-phase timing if the inside-out scenario is correct.

Estimation of streamflow response to wildfire and salvage logging in a snow-dominated catchment using a model-based change detection approach

NASA Astrophysics Data System (ADS)

Moore, R. D.; Mahrlein, M.; Chuang, Y. C. M.

2016-12-01

Forest cover changes associated with natural disturbance and forest management can have significant influences on the magnitude and timing of streamflow. This study quantified the effect of a wildfire that burned over 60% of the catchment of Fishtrap Creek in the southern interior of British Columbia in August 2003. Fishtrap Creek has been gauged from 1970 to present. The catchment drains 158 km2 at the gauging station and has a snow-dominated hydrologic regime. In 2006, about one-third of the burned area was salvage logged. A semi-distributed hydrologic model was calibrated and tested using the pre-fire streamflow data. Simulated daily streamflow based on the "best" parameter set, and assuming pre-fire forest cover, was used as a "virtual" control in a paired-catchment analysis. Each year was divided into 73 five-day periods (pentads), and separate pre-fire regressions were fit for each of the 73 pentad time series. This approach avoids issues with autocorrelation and can address seasonally varying model bias. Statistically significant increases in streamflow were detected in late winter and through the month of April, with no evidence for increased peak flows, which is inferred to reflect a de-synchronization of snowmelt between disturbed and undisturbed areas of the catchment. The results of the model-based change detection are consistent with statistical analyses using climatic variables as covariates, but have the advantage of providing more temporal detail. However, the power of the change detection can be limited by insufficiently long records of streamflow and driving weather variables for both the pre- and post-fire periods and model structural errors (e.g., an inability to reproduce winter baseflow). An interesting side result of the study was the identification of parameter uncertainty associated with uncertainty regarding forest cover during the calibration period.

Latent transition analysis of pre-service teachers' efficacy in mathematics and science

NASA Astrophysics Data System (ADS)

Ward, Elizabeth Kennedy

This study modeled changes in pre-service teacher efficacy in mathematics and science over the course of the final year of teacher preparation using latent transition analysis (LTA), a longitudinal form of analysis that builds on two modeling traditions (latent class analysis (LCA) and auto-regressive modeling). Data were collected using the STEBI-B, MTEBI-r, and the ABNTMS instruments. The findings suggest that LTA is a viable technique for use in teacher efficacy research. Teacher efficacy is modeled as a construct with two dimensions: personal teaching efficacy (PTE) and outcome expectancy (OE). Findings suggest that the mathematics and science teaching efficacy (PTE) of pre-service teachers is a multi-class phenomena. The analyses revealed a four-class model of PTE at the beginning and end of the final year of teacher training. Results indicate that when pre-service teachers transition between classes, they tend to move from a lower efficacy class into a higher efficacy class. In addition, the findings suggest that time-varying variables (attitudes and beliefs) and time-invariant variables (previous coursework, previous experiences, and teacher perceptions) are statistically significant predictors of efficacy class membership. Further, analyses suggest that the measures used to assess outcome expectancy are not suitable for LCA and LTA procedures.

Dynamic Processes of Conceptual Change: Analysis of Constructing Mental Models of Chemical Equilibrium.

ERIC Educational Resources Information Center

Chiu, Mei-Hung; Chou, Chin-Cheng; Liu, Chia-Ju

2002-01-01

Investigates students' mental models of chemical equilibrium using dynamic science assessments. Reports that students at various levels have misconceptions about chemical equilibrium. Involves 10th grade students (n=30) in the study doing a series of hands-on chemical experiments. Focuses on the process of constructing mental models, dynamic…

An Optimization Principle for Deriving Nonequilibrium Statistical Models of Hamiltonian Dynamics

NASA Astrophysics Data System (ADS)

Turkington, Bruce

2013-08-01

A general method for deriving closed reduced models of Hamiltonian dynamical systems is developed using techniques from optimization and statistical estimation. Given a vector of resolved variables, selected to describe the macroscopic state of the system, a family of quasi-equilibrium probability densities on phase space corresponding to the resolved variables is employed as a statistical model, and the evolution of the mean resolved vector is estimated by optimizing over paths of these densities. Specifically, a cost function is constructed to quantify the lack-of-fit to the microscopic dynamics of any feasible path of densities from the statistical model; it is an ensemble-averaged, weighted, squared-norm of the residual that results from submitting the path of densities to the Liouville equation. The path that minimizes the time integral of the cost function determines the best-fit evolution of the mean resolved vector. The closed reduced equations satisfied by the optimal path are derived by Hamilton-Jacobi theory. When expressed in terms of the macroscopic variables, these equations have the generic structure of governing equations for nonequilibrium thermodynamics. In particular, the value function for the optimization principle coincides with the dissipation potential that defines the relation between thermodynamic forces and fluxes. The adjustable closure parameters in the best-fit reduced equations depend explicitly on the arbitrary weights that enter into the lack-of-fit cost function. Two particular model reductions are outlined to illustrate the general method. In each example the set of weights in the optimization principle contracts into a single effective closure parameter.

Vegetation-rainfall feedbacks across the Sahel: a combined observational and modeling study

NASA Astrophysics Data System (ADS)

Yu, Y.; Notaro, M.; Wang, F.; Mao, J.; Shi, X.; Wei, Y.

2016-12-01

The Sahel rainfall is characterized by large interannual variability. Past modeling studies have concluded that the Sahel rainfall variability is primarily driven by oceanic forcings and amplified by land-atmosphere interactions. However, the relative importance of oceanic versus terrestrial drivers has never been assessed from observations. The current understanding of vegetation's impacts on climate, i.e. positive vegetation-rainfall feedback through the albedo, moisture, and momentum mechanisms, comes from untested models. Neither the positive vegetation-rainfall feedback, nor the underlying mechanisms, has been fully resolved in observations. The current study fills the knowledge gap about the observed vegetation-rainfall feedbacks, through the application of the multivariate statistical method Generalized Equilibrium Feedback Assessment (GEFA) to observational data. According to GEFA, the observed oceanic impacts dominate over terrestrial impacts on Sahel rainfall, except in the post-monsoon period. Positive leaf area index (LAI) anomalies favor an extended, wetter monsoon across the Sahel, largely due to moisture recycling. The albedo mechanism is not responsible for this positive vegetation feedback on the seasonal-interannual time scale, which is too short for a grass-desert transition. A low-level stabilization and subsidence is observed in response to increased LAI - potentially responsible for a negative vegetation-rainfall feedback. However, the positive moisture feedback overwhelms the negative momentum feedback, resulting in an observed positive vegetation-rainfall feedback. We further applied GEFA to a fully-coupled Community Earth System Model (CESM) control run, as an example of evaluating climate models against the GEFA-based observational benchmark. In contrast to the observed positive vegetation-rainfall feedbacks, CESM simulates a negative vegetation-rainfall feedback across Sahel, peaking in the pre-monsoon season. The simulated negative feedback is largely due to the low-level stabilization caused by increased LAI. Positive moisture feedback is present in the CESM simulation, but an order weaker than the observed and weaker than the negative momentum feedback, thereby leading to the simulated negative vegetation-rainfall feedbacks.

Can upstaging of ductal carcinoma in situ be predicted at biopsy by histologic and mammographic features?

NASA Astrophysics Data System (ADS)

Shi, Bibo; Grimm, Lars J.; Mazurowski, Maciej A.; Marks, Jeffrey R.; King, Lorraine M.; Maley, Carlo C.; Hwang, E. Shelley; Lo, Joseph Y.

2017-03-01

Reducing the overdiagnosis and overtreatment associated with ductal carcinoma in situ (DCIS) requires accurate prediction of the invasive potential at cancer screening. In this work, we investigated the utility of pre-operative histologic and mammographic features to predict upstaging of DCIS. The goal was to provide intentionally conservative baseline performance using readily available data from radiologists and pathologists and only linear models. We conducted a retrospective analysis on 99 patients with DCIS. Of those 25 were upstaged to invasive cancer at the time of definitive surgery. Pre-operative factors including both the histologic features extracted from stereotactic core needle biopsy (SCNB) reports and the mammographic features annotated by an expert breast radiologist were investigated with statistical analysis. Furthermore, we built classification models based on those features in an attempt to predict the presence of an occult invasive component in DCIS, with generalization performance assessed by receiver operating characteristic (ROC) curve analysis. Histologic features including nuclear grade and DCIS subtype did not show statistically significant differences between cases with pure DCIS and with DCIS plus invasive disease. However, three mammographic features, i.e., the major axis length of DCIS lesion, the BI-RADS level of suspicion, and radiologist's assessment did achieve the statistical significance. Using those three statistically significant features as input, a linear discriminant model was able to distinguish patients with DCIS plus invasive disease from those with pure DCIS, with AUC-ROC equal to 0.62. Overall, mammograms used for breast screening contain useful information that can be perceived by radiologists and help predict occult invasive components in DCIS.

A Pre-Screening Questionnaire to Predict Non-24-Hour Sleep-Wake Rhythm Disorder (N24HSWD) among the Blind

PubMed Central

Flynn-Evans, Erin E.; Lockley, Steven W.

2016-01-01

Study Objectives: There is currently no questionnaire-based pre-screening tool available to detect non-24-hour sleep-wake rhythm disorder (N24HSWD) among blind patients. Our goal was to develop such a tool, derived from gold standard, objective hormonal measures of circadian entrainment status, for the detection of N24HSWD among those with visual impairment. Methods: We evaluated the contribution of 40 variables in their ability to predict N24HSWD among 127 blind women, classified using urinary 6-sulfatoxymelatonin period, an objective marker of circadian entrainment status in this population. We subjected the 40 candidate predictors to 1,000 bootstrapped iterations of a logistic regression forward selection model to predict N24HSWD, with model inclusion set at the p < 0.05 level. We removed any predictors that were not selected at least 1% of the time in the 1,000 bootstrapped models and applied a second round of 1,000 bootstrapped logistic regression forward selection models to the remaining 23 candidate predictors. We included all questions that were selected at least 10% of the time in the final model. We subjected the selected predictors to a final logistic regression model to predict N24SWD over 1,000 bootstrapped models to calculate the concordance statistic and adjusted optimism of the final model. We used this information to generate a predictive model and determined the sensitivity and specificity of the model. Finally, we applied the model to a cohort of 1,262 blind women who completed the survey, but did not collect urine samples. Results: The final model consisted of eight questions. The concordance statistic, adjusted for bootstrapping, was 0.85. The positive predictive value was 88%, the negative predictive value was 79%. Applying this model to our larger dataset of women, we found that 61% of those without light perception, and 27% with some degree of light perception, would be referred for further screening for N24HSWD. Conclusions: Our model has predictive utility sufficient to serve as a pre-screening questionnaire for N24HSWD among the blind. Citation: Flynn-Evans EE, Lockley SW. A pre-screening questionnaire to predict non-24-hour sleep-wake rhythm disorder (N24HSWD) among the blind. J Clin Sleep Med 2016;12(5):703–710. PMID:26951421

An Initial Non-Equilibrium Porous-Media Model for CFD Simulation of Stirling Regenerators

NASA Technical Reports Server (NTRS)

Tew, Roy; Simon, Terry; Gedeon, David; Ibrahim, Mounir; Rong, Wei

2006-01-01

The objective of this paper is to define empirical parameters (or closwre models) for an initial thermai non-equilibrium porous-media model for use in Computational Fluid Dynamics (CFD) codes for simulation of Stirling regenerators. The two CFD codes currently being used at Glenn Research Center (GRC) for Stirling engine modeling are Fluent and CFD-ACE. The porous-media models available in each of these codes are equilibrium models, which assmne that the solid matrix and the fluid are in thermal equilibrium at each spatial location within the porous medium. This is believed to be a poor assumption for the oscillating-flow environment within Stirling regenerators; Stirling 1-D regenerator models, used in Stirling design, we non-equilibrium regenerator models and suggest regenerator matrix and gas average temperatures can differ by several degrees at a given axial location end time during the cycle. A NASA regenerator research grant has been providing experimental and computational results to support definition of various empirical coefficients needed in defining a noa-equilibrium, macroscopic, porous-media model (i.e., to define "closure" relations). The grant effort is being led by Cleveland State University, with subcontractor assistance from the University of Minnesota, Gedeon Associates, and Sunpower, Inc. Friction-factor and heat-transfer correlations based on data taken with the NASAlSunpower oscillating-flow test rig also provide experimentally based correlations that are useful in defining parameters for the porous-media model; these correlations are documented in Gedeon Associates' Sage Stirling-Code Manuals. These sources of experimentally based information were used to define the following terms and parameters needed in the non-equilibrium porous-media model: hydrodynamic dispersion, permeability, inertial coefficient, fluid effective thermal conductivity (including themal dispersion and estimate of tortuosity effects}, and fluid-solid heat transfer coefficient. Solid effective thermal conductivity (including the effect of tortuosity) was also estimated. Determination of the porous-media model parameters was based on planned use in a CFD model of Infinia's Stirling Technology Demonstration Convertor (TDC), which uses a random-fiber regenerator matrix. The non-equilibrium porous-media model presented is considered to be an initial, or "draft," model for possible incorporation in commercial CFD codes, with the expectation that the empirical parameters will likely need to be updated once resulting Stirling CFD model regenerator and engine results have been analyzed. The emphasis of the paper is on use of available data to define empirical parameters (and closure models) needed in a thermal non-equilibrium porous-media model for Stirling regenerator simulation. Such a model has not yet been implemented by the authors or their associates. However, it is anticipated that a thermal non-equilibrium model such as that presented here, when iacorporated in the CFD codes, will improve our ability to accurately model Stirling regenerators with CFD relative to current thermal-equilibrium porous-media models.

A Viscoelastic Constitutive Model Can Accurately Represent Entire Creep Indentation Tests of Human Patella Cartilage

PubMed Central

Pal, Saikat; Lindsey, Derek P.; Besier, Thor F.; Beaupre, Gary S.

2013-01-01

Cartilage material properties provide important insights into joint health, and cartilage material models are used in whole-joint finite element models. Although the biphasic model representing experimental creep indentation tests is commonly used to characterize cartilage, cartilage short-term response to loading is generally not characterized using the biphasic model. The purpose of this study was to determine the short-term and equilibrium material properties of human patella cartilage using a viscoelastic model representation of creep indentation tests. We performed 24 experimental creep indentation tests from 14 human patellar specimens ranging in age from 20 to 90 years (median age 61 years). We used a finite element model to reproduce the experimental tests and determined cartilage material properties from viscoelastic and biphasic representations of cartilage. The viscoelastic model consistently provided excellent representation of the short-term and equilibrium creep displacements. We determined initial elastic modulus, equilibrium elastic modulus, and equilibrium Poisson’s ratio using the viscoelastic model. The viscoelastic model can represent the short-term and equilibrium response of cartilage and may easily be implemented in whole-joint finite element models. PMID:23027200

Coagulation-Fragmentation Model for Animal Group-Size Statistics

NASA Astrophysics Data System (ADS)

Degond, Pierre; Liu, Jian-Guo; Pego, Robert L.

2017-04-01

We study coagulation-fragmentation equations inspired by a simple model proposed in fisheries science to explain data for the size distribution of schools of pelagic fish. Although the equations lack detailed balance and admit no H-theorem, we are able to develop a rather complete description of equilibrium profiles and large-time behavior, based on recent developments in complex function theory for Bernstein and Pick functions. In the large-population continuum limit, a scaling-invariant regime is reached in which all equilibria are determined by a single scaling profile. This universal profile exhibits power-law behavior crossing over from exponent -2/3 for small size to -3/2 for large size, with an exponential cutoff.