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.

Exploring Chemical Equilibrium with Poker Chips: A General Chemistry Laboratory Exercise

ERIC Educational Resources Information Center

Bindel, Thomas H.

2012-01-01

A hands-on laboratory exercise at the general chemistry level introduces students to chemical equilibrium through a simulation that uses poker chips and rate equations. More specifically, the exercise allows students to explore reaction tables, dynamic chemical equilibrium, equilibrium constant expressions, and the equilibrium constant based on…

Handbook of Forecasting Techniques

DTIC Science & Technology

1975-12-01

economics , political science, and the other behavioral and social sciences is centrally dependent upon or makes heavy use of treL.d analysis and...General Equilibrium Analysis "The economic activities within a region may at times be grouped into a number of industries or sectors in order to facilitate... economic analysis . These sectors will not generally be independent of each other as there will usually be flows of goods and services between the

Closed set of the uniqueness conditions and bifurcation criteria in generalized coupled thermoplasticity for small deformations

NASA Astrophysics Data System (ADS)

Śloderbach, Zdzisław

2016-05-01

This paper reports the results of a study into global and local conditions of uniqueness and the criteria excluding the possibility of bifurcation of the equilibrium state for small strains. The conditions and criteria are derived on the basis of an analysis of the problem of uniqueness of a solution involving the basic incremental boundary problem of coupled generalized thermo-elasto-plasticity. This work forms a follow-up of previous research (Śloderbach in Bifurcations criteria for equilibrium states in generalized thermoplasticity, IFTR Reports, 1980, Arch Mech 3(35):337-349, 351-367, 1983), but contains a new derivation of global and local criteria excluding a possibility of bifurcation of an equilibrium state regarding a comparison body dependent on the admissible fields of stress rate. The thermal elasto-plastic coupling effects, non-associated laws of plastic flow and influence of plastic strains on thermoplastic properties of a body were taken into account in this work. Thus, the mathematical problem considered here is not a self-conjugated problem.

Introduction of Differential Scanning Calorimetry in a General Chemistry Laboratory Course: Determination of Heat Capacity of Metals and Demonstration of Law of Dulong and Petit

ERIC Educational Resources Information Center

D'Amelia, Ronald P.; Stracuzzi, Vincent; Nirode, William F.

2008-01-01

Today's general chemistry students are introduced to many of the principles and concepts of thermodynamics. In first-year general chemistry undergraduate courses, thermodynamic properties such as heat capacity are frequently discussed. Classical calorimetric methods of analysis and thermal equilibrium experiments are used to determine heat…

The Gibbs Variational Method in Thermodynamics of Equilibrium Plasma: 1. General Conditions of Equilibrium and Stability for One-Component Charged Gas

DTIC Science & Technology

2018-04-01

systems containing ionized gases. 2. Gibbs Method in the Integral Form As per the Gibbs general methodology , based on the concept of heterogeneous...ARL-TR-8348 ● APR 2018 US Army Research Laboratory The Gibbs Variational Method in Thermodynamics of Equilibrium Plasma: 1...ARL-TR-8348 ● APR 2018 US Army Research Laboratory The Gibbs Variational Method in Thermodynamics of Equilibrium Plasma: 1. General

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...

Floquet stability analysis of the longitudinal dynamics of two hovering model insects

PubMed Central

Wu, Jiang Hao; Sun, Mao

2012-01-01

Because of the periodically varying aerodynamic and inertial forces of the flapping wings, a hovering or constant-speed flying insect is a cyclically forcing system, and, generally, the flight is not in a fixed-point equilibrium, but in a cyclic-motion equilibrium. Current stability theory of insect flight is based on the averaged model and treats the flight as a fixed-point equilibrium. In the present study, we treated the flight as a cyclic-motion equilibrium and used the Floquet theory to analyse the longitudinal stability of insect flight. Two hovering model insects were considered—a dronefly and a hawkmoth. The former had relatively high wingbeat frequency and small wing-mass to body-mass ratio, and hence very small amplitude of body oscillation; while the latter had relatively low wingbeat frequency and large wing-mass to body-mass ratio, and hence relatively large amplitude of body oscillation. For comparison, analysis using the averaged-model theory (fixed-point stability analysis) was also made. Results of both the cyclic-motion stability analysis and the fixed-point stability analysis were tested by numerical simulation using complete equations of motion coupled with the Navier–Stokes equations. The Floquet theory (cyclic-motion stability analysis) agreed well with the simulation for both the model dronefly and the model hawkmoth; but the averaged-model theory gave good results only for the dronefly. Thus, for an insect with relatively large body oscillation at wingbeat frequency, cyclic-motion stability analysis is required, and for their control analysis, the existing well-developed control theories for systems of fixed-point equilibrium are no longer applicable and new methods that take the cyclic variation of the flight dynamics into account are needed. PMID:22491980

In plane stress analysis

NASA Technical Reports Server (NTRS)

Dillon, O. W., Jr.

1985-01-01

An investigation of the blowing up of UK numerical results for the inplane stress calculations for silicon ribbon is presented. The inplane stress that exists in a thin plate is governed by two general equations of equilibrium and compatibility.

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

NASA Astrophysics Data System (ADS)

Yan, Jiawei; Ke, Youqi

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

Business interruption impacts of a terrorist attack on the electric power system of Los Angeles: customer resilience to a total blackout.

PubMed

Rose, Adam; Oladosu, Gbadebo; Liao, Shu-Yi

2007-06-01

Regional economies are highly dependent on electricity, thus making their power supply systems attractive terrorist targets. We estimate the largest category of economic losses from electricity outages-business interruption-in the context of a total blackout of electricity in Los Angeles. We advance the state of the art in the estimation of the two factors that strongly influence the losses: indirect effects and resilience. The results indicate that indirect effects in the context of general equilibrium analysis are moderate in size. The stronger factor, and one that pushes in the opposite direction, is resilience. Our analysis indicates that electricity customers have the ability to mute the potential shock to their business operations by as much as 86%. Moreover, market resilience lowers the losses, in part through the dampening of general equilibrium effects.

Cocrystal solubility product analysis - Dual concentration-pH mass action model not dependent on explicit solubility equations.

PubMed

Avdeef, Alex

2017-12-15

A novel general computational approach is described to address many aspects of cocrystal (CC) solubility product (K sp ) determination of drug substances. The CC analysis program, pDISOL-X, was developed and validated with published model systems of various acid-base combinations of active pharmaceutical ingredients (APIs) and coformers: (i) carbamazepine cocrystal systems with 4-aminobenzoic acid, cinnamic acid, saccharin, and salicylic acid, (ii) for indomethacin with saccharin, (iii) for nevirapine with maleic acid, saccharin, and salicylic acid, and (iv) for gabapentin with 3-hydroxybenzoic acid. In all systems but gabapentin, the coformer is much more soluble than the API. The model systems selected are those with available published dual concentration-pH data, one set for the API and one set for the coformer, generally measured at eutectic points (thermodynamically-stable three phases: solution, cocrystal, and crystalline API or coformer). The carbamazepine-cinnamic acid CC showed a substantial elevation in the API equilibrium concentration above pH5, consistent with the formation of a complex between carbamazepine and cinnamate anion. The analysis of the gabapentin:3-hydroxybenzoic acid 1:1 CC system indicated four zones of solid suspensions: coformer (pH<3.25), coformer and cocrystal eutectic (pH3.25-4.44), cocrystal (pH4.44-5.62), and API (pH>5.62). The general approach allows for testing of many possible equilibrium models, including those comprising drug-coformer complexation. The program calculates the ionic strength at each pH. From this, the equilibrium constants are adjusted for activity effects, based on the Stokes-Robinson hydration theory. The complete speciation analysis of the CC systems may provide useful insights into pH-sensitive dissolution effects that could potentially influence bioavailability. Copyright © 2017 Elsevier B.V. All rights reserved.

Chemical Principles Revisited: Chemical Equilibrium.

ERIC Educational Resources Information Center

Mickey, Charles D.

1980-01-01

Describes: (1) Law of Mass Action; (2) equilibrium constant and ideal behavior; (3) general form of the equilibrium constant; (4) forward and reverse reactions; (5) factors influencing equilibrium; (6) Le Chatelier's principle; (7) effects of temperature, changing concentration, and pressure on equilibrium; and (8) catalysts and equilibrium. (JN)

Electric Circuit Model Analogy for Equilibrium Lattice Relaxation in Semiconductor Heterostructures

NASA Astrophysics Data System (ADS)

Kujofsa, Tedi; Ayers, John E.

2018-01-01

The design and analysis of semiconductor strained-layer device structures require an understanding of the equilibrium profiles of strain and dislocations associated with mismatched epitaxy. Although it has been shown that the equilibrium configuration for a general semiconductor strained-layer structure may be found numerically by energy minimization using an appropriate partitioning of the structure into sublayers, such an approach is computationally intense and non-intuitive. We have therefore developed a simple electric circuit model approach for the equilibrium analysis of these structures. In it, each sublayer of an epitaxial stack may be represented by an analogous circuit configuration involving an independent current source, a resistor, an independent voltage source, and an ideal diode. A multilayered structure may be built up by the connection of the appropriate number of these building blocks, and the node voltages in the analogous electric circuit correspond to the equilibrium strains in the original epitaxial structure. This enables analysis using widely accessible circuit simulators, and an intuitive understanding of electric circuits can easily be extended to the relaxation of strained-layer structures. Furthermore, the electrical circuit model may be extended to continuously-graded epitaxial layers by considering the limit as the individual sublayer thicknesses are diminished to zero. In this paper, we describe the mathematical foundation of the electrical circuit model, demonstrate its application to several representative structures involving In x Ga1- x As strained layers on GaAs (001) substrates, and develop its extension to continuously-graded layers. This extension allows the development of analytical expressions for the strain, misfit dislocation density, critical layer thickness and widths of misfit dislocation free zones for a continuously-graded layer having an arbitrary compositional profile. It is similar to the transition from circuit theory, using lumped circuit elements, to electromagnetics, using distributed electrical quantities. We show this development using first principles, but, in a more general sense, Maxwell's equations of electromagnetics could be applied.

A Heuristic Approach to Examining Volatile Equilibrium at Titan's Surface

NASA Technical Reports Server (NTRS)

Samuelson, Robert E.

1999-01-01

R. D. Lorenz, J. I. Lunine, and C. P. McKay have shown in a manuscript accepted for publication that, for a given ethane abundance and surface temperature, the nitrogen and methane abundances in Titan's atmosphere can be calculated, yielding a surface pressure that can be compared with the observed value. This is potentially a very valuable tool for examining the evolution of Titan's climatology. Its validity does depend on two important assumptions, however: 1) that the atmosphere of Titan is in global radiative equilibrium, and 2) that volatiles present are in vapor equilibrium with the surface. The former assumption has been shown to be likely, but the latter has not. Water vapor in the Earth's atmosphere, in fact, is generally not very close to equilibrium in a global sense. In the present work a heuristic approach is used to examine the likelihood that methane vapor is in equilibrium with Titan's surface. Plausible climate scenerios are examined that are consistent with methane vapor abundances derived from Voyager IRIS data. Simple precipitation and surface diffusion models are incorporated into the analysis. It is tentatively inferred that methane may be in surface equilibrium near the poles, but that equilibrium at low latitudes is more difficult to establish.

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.

A comparative study of the adsorption equilibrium of progesterone by a carbon black and a commercial activated carbon

NASA Astrophysics Data System (ADS)

Valenzuela-Calahorro, Cristóbal; Navarrete-Guijosa, Antonio; Stitou, Mostafa; Cuerda-Correa, Eduardo M.

2007-04-01

In this paper the adsorption process of a natural steroid hormone (progesterone) by a carbon black and a commercial activated carbon has been studied. The corresponding equilibrium isotherms have been analyzed according to a previously proposed model which establishes a kinetic law satisfactorily fitting the C versus t isotherms. The analysis of the experimental data points out the existence of two well-defined sections in the equilibrium isotherms. A general equation including these two processes has been proposed, the global adsorption process being fitted to such equation. From the values of the kinetic equilibrium constant so obtained, values of standard average adsorption enthalpy ( ΔH°) and entropy ( ΔS°) have been calculated. Finally, information related to variations of differential adsorption enthalpy ( ΔH) and entropy ( ΔS) with the surface coverage fraction ( θ) was obtained by using the corresponding Clausius-Clapeyron equations.

Applied Dynamic Analysis of the Global Economy (ADAGE)

EPA Science Inventory

ADAGE is a dynamic computable general equilibrium (CGE) model capable of examining many types of economic, energy, environmental, climate change mitigation, and trade policies at the international, national, U.S. regional, and U.S. state levels. To investigate proposed policy eff...

General stochastic variational formulation for the oligopolistic market equilibrium problem with excesses

NASA Astrophysics Data System (ADS)

Barbagallo, Annamaria; Di Meglio, Guglielmo; Mauro, Paolo

2017-07-01

The aim of the paper is to study, in a Hilbert space setting, a general random oligopolistic market equilibrium problem in presence of both production and demand excesses and to characterize the random Cournot-Nash equilibrium principle by means of a stochastic variational inequality. Some existence results are presented.

Asymptotic analysis of discrete schemes for non-equilibrium radiation diffusion

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

Cui, Xia, E-mail: cui_xia@iapcm.ac.cn; Yuan, Guang-wei; Shen, Zhi-jun

Motivated by providing well-behaved fully discrete schemes in practice, this paper extends the asymptotic analysis on time integration methods for non-equilibrium radiation diffusion in [2] to space discretizations. Therein studies were carried out on a two-temperature model with Larsen's flux-limited diffusion operator, both the implicitly balanced (IB) and linearly implicit (LI) methods were shown asymptotic-preserving. In this paper, we focus on asymptotic analysis for space discrete schemes in dimensions one and two. First, in construction of the schemes, in contrast to traditional first-order approximations, asymmetric second-order accurate spatial approximations are devised for flux-limiters on boundary, and discrete schemes with second-ordermore » accuracy on global spatial domain are acquired consequently. Then by employing formal asymptotic analysis, the first-order asymptotic-preserving property for these schemes and furthermore for the fully discrete schemes is shown. Finally, with the help of manufactured solutions, numerical tests are performed, which demonstrate quantitatively the fully discrete schemes with IB time evolution indeed have the accuracy and asymptotic convergence as theory predicts, hence are well qualified for both non-equilibrium and equilibrium radiation diffusion. - Highlights: • Provide AP fully discrete schemes for non-equilibrium radiation diffusion. • Propose second order accurate schemes by asymmetric approach for boundary flux-limiter. • Show first order AP property of spatially and fully discrete schemes with IB evolution. • Devise subtle artificial solutions; verify accuracy and AP property quantitatively. • Ideas can be generalized to 3-dimensional problems and higher order implicit schemes.« less

Surface Tension: Mechanics, Thermodynamics, and Relaxation Times

NASA Astrophysics Data System (ADS)

Tovbin, Yu. K.

2018-06-01

A microscopic analysis is presented of the existing definitions of equilibrium surface tension, which can be divided into two types: mechanical and thermodynamic. Each type of definition can be studied from the presentation below according to thermodynamic hypotheses or molecular calculations. An analysis of the planar interface is given and its generalization for curved (spherical) interfaces is considered. The distinction between approaches describing the surface tension of metastable and equilibrium droplets is discussed. Based on nonequilibrium thermodynamics, it is shown that the introduction of metastable droplets is due to a violation of the relationship between the times of impulse and chemical potential relaxation in condensed phases. Problems of calculating the surface tension in nonequilibrium situations are created.

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

Systems with a constant heat flux with applications to radiative heat transport across nanoscale gaps and layers

NASA Astrophysics Data System (ADS)

Budaev, Bair V.; Bogy, David B.

2018-06-01

We extend the statistical analysis of equilibrium systems to systems with a constant heat flux. This extension leads to natural generalizations of Maxwell-Boltzmann's and Planck's equilibrium energy distributions to energy distributions of systems with a net heat flux. This development provides a long needed foundation for addressing problems of nanoscale heat transport by a systematic method based on a few fundamental principles. As an example, we consider the computation of the radiative heat flux between narrowly spaced half-spaces maintained at different temperatures.

Welfare implications of energy and environmental policies: A general equilibrium approach

NASA Astrophysics Data System (ADS)

Iqbal, Mohammad Qamar

Government intervention and implementation of policies can impose a financial and social cost. To achieve a desired goal there could be several different alternative policies or routes, and government would like to choose the one which imposes the least social costs or/and generates greater social benefits. Therefore, applied welfare economics plays a vital role in public decision making. This paper recasts welfare measure such as equivalent variation, in terms of the prices of factors of production rather than product prices. This is made possible by using duality theory within a general equilibrium framework and by deriving alternative forms of indirect utility functions and expenditure functions in factor prices. Not only we are able to recast existing welfare measures in factor prices, we are able to perform a true cost-benefit analysis of government policies using comparative static analysis of different equilibria and breaking up monetary measure of welfare change such as equivalent variation into its components. A further advantage of our research is demonstrated by incorporating externalities and public goods in the utility function. It is interesting that under a general equilibrium framework optimal income tax tends to reduce inequalities. Results show that imposition of taxes at socially optimal rates brings a net gain to the society. It was also seen that even though a pollution tax may reduce GDP, it leads to an increase in the welfare of the society if it is imposed at an optimal rate.

Event by event analysis and entropy of multiparticle systems

NASA Astrophysics Data System (ADS)

Bialas, A.; Czyz, W.

2000-04-01

The coincidence method of measuring the entropy of a system, proposed some time ago by Ma, is generalized to include systems out of equilibrium. It is suggested that the method can be adapted to analyze multiparticle states produced in high-energy collisions.

Effect of a Perturbation on the Chemical Equilibrium: Comparison with Le Chatelier's Principle

ERIC Educational Resources Information Center

Torres, Emilio Martinez

2007-01-01

This article develops a general thermodynamic treatment to predict the direction of shift in a chemical equilibrium when it is subjected to a stress. This treatment gives an inequality that relates the change in the perturbed variable and the change that the equilibrium shift produces in the conjugated variable. To illustrate the generality of…

LSENS, The NASA Lewis Kinetics and Sensitivity Analysis Code

NASA Technical Reports Server (NTRS)

Radhakrishnan, K.

2000-01-01

A general chemical kinetics and sensitivity analysis code for complex, homogeneous, gas-phase reactions is described. The main features of the code, LSENS (the NASA Lewis kinetics and sensitivity analysis code), are its flexibility, efficiency and convenience in treating many different chemical reaction models. The models include: static system; steady, one-dimensional, inviscid flow; incident-shock initiated reaction in a shock tube; and a perfectly stirred reactor. In addition, equilibrium computations can be performed for several assigned states. An implicit numerical integration method (LSODE, the Livermore Solver for Ordinary Differential Equations), which works efficiently for the extremes of very fast and very slow reactions, is used to solve the "stiff" ordinary differential equation systems that arise in chemical kinetics. For static reactions, the code uses the decoupled direct method to calculate sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of dependent variables and/or the rate coefficient parameters. Solution methods for the equilibrium and post-shock conditions and for perfectly stirred reactor problems are either adapted from or based on the procedures built into the NASA code CEA (Chemical Equilibrium and Applications).

General methods for sensitivity analysis of equilibrium dynamics in patch occupancy models

USGS Publications Warehouse

Miller, David A.W.

2012-01-01

Sensitivity analysis is a useful tool for the study of ecological models that has many potential applications for patch occupancy modeling. Drawing from the rich foundation of existing methods for Markov chain models, I demonstrate new methods for sensitivity analysis of the equilibrium state dynamics of occupancy models. Estimates from three previous studies are used to illustrate the utility of the sensitivity calculations: a joint occupancy model for a prey species, its predators, and habitat used by both; occurrence dynamics from a well-known metapopulation study of three butterfly species; and Golden Eagle occupancy and reproductive dynamics. I show how to deal efficiently with multistate models and how to calculate sensitivities involving derived state variables and lower-level parameters. In addition, I extend methods to incorporate environmental variation by allowing for spatial and temporal variability in transition probabilities. The approach used here is concise and general and can fully account for environmental variability in transition parameters. The methods can be used to improve inferences in occupancy studies by quantifying the effects of underlying parameters, aiding prediction of future system states, and identifying priorities for sampling effort.

A Simple Method for Automated Equilibration Detection in Molecular Simulations.

PubMed

Chodera, John D

2016-04-12

Molecular simulations intended to compute equilibrium properties are often initiated from configurations that are highly atypical of equilibrium samples, a practice which can generate a distinct initial transient in mechanical observables computed from the simulation trajectory. Traditional practice in simulation data analysis recommends this initial portion be discarded to equilibration, but no simple, general, and automated procedure for this process exists. Here, we suggest a conceptually simple automated procedure that does not make strict assumptions about the distribution of the observable of interest in which the equilibration time is chosen to maximize the number of effectively uncorrelated samples in the production timespan used to compute equilibrium averages. We present a simple Python reference implementation of this procedure and demonstrate its utility on typical molecular simulation data.

A simple method for automated equilibration detection in molecular simulations

PubMed Central

Chodera, John D.

2016-01-01

Molecular simulations intended to compute equilibrium properties are often initiated from configurations that are highly atypical of equilibrium samples, a practice which can generate a distinct initial transient in mechanical observables computed from the simulation trajectory. Traditional practice in simulation data analysis recommends this initial portion be discarded to equilibration, but no simple, general, and automated procedure for this process exists. Here, we suggest a conceptually simple automated procedure that does not make strict assumptions about the distribution of the observable of interest, in which the equilibration time is chosen to maximize the number of effectively uncorrelated samples in the production timespan used to compute equilibrium averages. We present a simple Python reference implementation of this procedure, and demonstrate its utility on typical molecular simulation data. PMID:26771390

The Markov process admits a consistent steady-state thermodynamic formalism

NASA Astrophysics Data System (ADS)

Peng, Liangrong; Zhu, Yi; Hong, Liu

2018-01-01

The search for a unified formulation for describing various non-equilibrium processes is a central task of modern non-equilibrium thermodynamics. In this paper, a novel steady-state thermodynamic formalism was established for general Markov processes described by the Chapman-Kolmogorov equation. Furthermore, corresponding formalisms of steady-state thermodynamics for the master equation and Fokker-Planck equation could be rigorously derived in mathematics. To be concrete, we proved that (1) in the limit of continuous time, the steady-state thermodynamic formalism for the Chapman-Kolmogorov equation fully agrees with that for the master equation; (2) a similar one-to-one correspondence could be established rigorously between the master equation and Fokker-Planck equation in the limit of large system size; (3) when a Markov process is restrained to one-step jump, the steady-state thermodynamic formalism for the Fokker-Planck equation with discrete state variables also goes to that for master equations, as the discretization step gets smaller and smaller. Our analysis indicated that general Markov processes admit a unified and self-consistent non-equilibrium steady-state thermodynamic formalism, regardless of underlying detailed models.

Onset of fast "ideal" tearing in thin current sheets: Dependence on the equilibrium current profile

NASA Astrophysics Data System (ADS)

Pucci, F.; Velli, M.; Tenerani, A.; Del Sarto, D.

2018-03-01

In this paper, we study the scaling relations for the triggering of the fast, or "ideal," tearing instability starting from equilibrium configurations relevant to astrophysical as well as laboratory plasmas that differ from the simple Harris current sheet configuration. We present the linear tearing instability analysis for equilibrium magnetic fields which (a) go to zero at the boundary of the domain and (b) contain a double current sheet system (the latter previously studied as a Cartesian proxy for the m = 1 kink mode in cylindrical plasmas). More generally, we discuss the critical aspect ratio scalings at which the growth rates become independent of the Lundquist number S, in terms of the dependence of the Δ' parameter on the wavenumber k of unstable modes. The scaling Δ'(k) with k at small k is found to categorize different equilibria broadly: the critical aspect ratios may be even smaller than L/a ˜ Sα with α = 1/3 originally found for the Harris current sheet, but there exists a general lower bound α ≥ 1/4.

Entropy is in Flux V3.4

NASA Astrophysics Data System (ADS)

Kadanoff, Leo P.

2017-05-01

The science of thermodynamics was put together in the Nineteenth Century to describe large systems in equilibrium. One part of thermodynamics defines entropy for equilibrium systems and demands an ever-increasing entropy for non-equilibrium ones. Since thermodynamics does not define entropy out of equilibrium, pure thermodynamics cannot follow the details of how this increase occurs. However, starting with the work of Ludwig Boltzmann in 1872, and continuing to the present day, various models of non-equilibrium behavior have been put together with the specific aim of generalizing the concept of entropy to non-equilibrium situations. This kind of entropy has been termed kinetic entropy to distinguish it from the thermodynamic variety. Knowledge of kinetic entropy started from Boltzmann's insight about his equation for the time dependence of gaseous systems. In this paper, his result is stated as a definition of kinetic entropy in terms of a local equation for the entropy density. This definition is then applied to Landau's theory of the Fermi liquid thereby giving the kinetic entropy within that theory. The dynamics of many condensed matter systems including Fermi liquids, low temperature superfluids, and ordinary metals lend themselves to the definition of kinetic entropy. In fact, entropy has been defined and used for a wide variety of situations in which a condensed matter system has been allowed to relax for a sufficient period so that the very most rapid fluctuations have been ironed out. One of the broadest applications of non-equilibrium analysis considers quantum degenerate systems using Martin-Schwinger Green's functions (Phys Rev 115:1342-1373, 1959) as generalized Wigner functions, g^<({p},ω ,{R},T) and g^>({p},ω ,{R},T). This paper describes once again how the quantum kinetic equations for these functions give locally defined conservation laws for mass momentum and energy. In local thermodynamic equilibrium, this kinetic theory enables a reasonable definition of the density of kinetic entropy. However, when the system is outside of local equilibrium, this definition fails. It is speculated that quantum entanglement is the source of this failure.

Watt steam governor stability

NASA Astrophysics Data System (ADS)

Denny, Mark

2002-05-01

The physics of the fly-ball governor, introduced to regulate the speed of steam engines, is here analysed anew. The original analysis is generalized to arbitrary governor geometry. The well-known stability criterion for the linearized system breaks down for large excursions from equilibrium; we show approximately how this criterion changes.

The magnetic non-equilibrium of buoyant flux tubes in the solar corona

NASA Technical Reports Server (NTRS)

Browning, P. K.; Priest, E. R.

1984-01-01

The magnetic field in the convection zone and photosphere of the sun exists mostly as concentrated tubes of magnetic flux. It is, therefore, necessary to study the basic properties of magnetic flux tubes to obtain a basis for understanding the behavior of the sun's magnetic field. The present investigation is concerned with the global equilibrium shape of a flux tube in the stratified solar atmosphere. A fundamental property of isolated flux tubes is magnetic buoyancy. Attention is given to flux tubes with external field, and twisted flux tubes. It is shown that the analysis of Parker (1975, 1979) and Spruit (1981) for calculating the equilibrium of a slender flux tube in a stratified atmosphere may be extended to more general situations. The slender tube approximation provides a method of solving the problem of modeling the overall curvature of flux tubes. It is found that for a twisted flux tube, there can be two possible equilibrium values of the height.

Field-Induced Transient Periodic Structures in Nematic Liquid Crystals: The Twist-Fréedericksz Transition

NASA Astrophysics Data System (ADS)

Lonberg, Franklin; Fraden, Seth; Hurd, Alan J.; Meyer, Robert E.

1984-05-01

Field-induced reorientations of liquid crystals, far from equilibrium, produce spatially periodic responses. The wavelength selected maximizes response speed. A detailed analysis of the effect in a novel geometry is presented, along with a discussion of its general importance in polymerlike liquid crystals.

The Myth of Fair Prices: A Graphical Analysis.

ERIC Educational Resources Information Center

Yanchus, Dennis; de Vanssay, Xavier

2003-01-01

Illustrates how fair price policies can be explained to undergraduate students by applying simple graphical methods normally used in general equilibrium trade theory. Indicates that fair price strategies can be looked upon as a suboptimal device for redistributing the gains from trade as compared with a transfer of funds. (JEH)

Economic Assessment of Correlated Energy-Water Impacts using Computable General Equilibrium Modeling

NASA Astrophysics Data System (ADS)

Qiu, F.; Andrew, S.; Wang, J.; Yan, E.; Zhou, Z.; Veselka, T.

2016-12-01

Many studies on energy and water are rightfully interested in the interaction of water and energy, and their projected dependence into the future. Water is indeed an essential input to the power sector currently, and energy is required to pump water for end use in either household consumption or in industrial uses. However, each presented study either qualitatively discusses the issues, particularly about how better understanding the interconnectedness of the system is paramount in getting better policy recommendations, or considers a partial equilibrium framework where water use and energy use changes are considered explicitly without thought to other repercussions throughout the regional/national/international economic landscapes. While many studies are beginning to ask the right questions, the lack of numerical rigor raises questions of concern in conclusions discerned. Most use life cycle analysis as a method for providing numerical results, though this lacks the flexibility that economics can provide. In this study, we will perform economic analysis using computable general equilibrium models with energy-water interdependencies captured as an important factor. We atempt to answer important and interesting questions in the studies: how can we characterize the economic choice of energy technology adoptions and their implications on water use in the domestic economy. Moreover, given predictions of reductions in rain fall in the near future, how does this impact the water supply in the midst of this energy-water trade-off?

First passage analysis of the folding of a β-sheet miniprotein: is it more realistic than the standard equilibrium approach?

PubMed

Kalgin, Igor V; Chekmarev, Sergei F; Karplus, Martin

2014-04-24

Simulations of first-passage folding of the antiparallel β-sheet miniprotein beta3s, which has been intensively studied under equilibrium conditions by A. Caflisch and co-workers, show that the kinetics and dynamics are significantly different from those for equilibrium folding. Because the folding of a protein in a living system generally corresponds to the former (i.e., the folded protein is stable and unfolding is a rare event), the difference is of interest. In contrast to equilibrium folding, the Ch-curl conformations become very rare because they contain unfavorable parallel β-strand arrangements, which are difficult to form dynamically due to the distant N- and C-terminal strands. At the same time, the formation of helical conformations becomes much easier (particularly in the early stage of folding) due to short-range contacts. The hydrodynamic descriptions of the folding reaction have also revealed that while the equilibrium flow field presented a collection of local vortices with closed "streamlines", the first-passage folding is characterized by a pronounced overall flow from the unfolded states to the native state. The flows through the locally stable structures Cs-or and Ns-or, which are conformationally close to the native state, are negligible due to detailed balance established between these structures and the native state. Although there are significant differences in the general picture of the folding process from the equilibrium and first-passage folding simulations, some aspects of the two are in agreement. The rate of transitions between the clusters of characteristic protein conformations in both cases decreases approximately exponentially with the distance between the clusters in the hydrogen bond distance space of collective variables, and the folding time distribution in the first-passage segments of the equilibrium trajectory is in good agreement with that for the first-passage folding simulations.

First Passage Analysis of the Folding of a β-Sheet Miniprotein: Is it More Realistic Than the Standard Equilibrium Approach?

PubMed Central

2015-01-01

Simulations of first-passage folding of the antiparallel β-sheet miniprotein beta3s, which has been intensively studied under equilibrium conditions by A. Caflisch and co-workers, show that the kinetics and dynamics are significantly different from those for equilibrium folding. Because the folding of a protein in a living system generally corresponds to the former (i.e., the folded protein is stable and unfolding is a rare event), the difference is of interest. In contrast to equilibrium folding, the Ch-curl conformations become very rare because they contain unfavorable parallel β-strand arrangements, which are difficult to form dynamically due to the distant N- and C-terminal strands. At the same time, the formation of helical conformations becomes much easier (particularly in the early stage of folding) due to short-range contacts. The hydrodynamic descriptions of the folding reaction have also revealed that while the equilibrium flow field presented a collection of local vortices with closed ”streamlines”, the first-passage folding is characterized by a pronounced overall flow from the unfolded states to the native state. The flows through the locally stable structures Cs-or and Ns-or, which are conformationally close to the native state, are negligible due to detailed balance established between these structures and the native state. Although there are significant differences in the general picture of the folding process from the equilibrium and first-passage folding simulations, some aspects of the two are in agreement. The rate of transitions between the clusters of characteristic protein conformations in both cases decreases approximately exponentially with the distance between the clusters in the hydrogen bond distance space of collective variables, and the folding time distribution in the first-passage segments of the equilibrium trajectory is in good agreement with that for the first-passage folding simulations. PMID:24669953

Flux Jacobian matrices and generaled Roe average for an equilibrium real gas

NASA Technical Reports Server (NTRS)

Vinokur, Marcel

1988-01-01

Inviscid flux Jacobian matrices and their properties used in numerical solutions of conservation laws are extended to general, equilibrium gas laws. Exact and approximate generalizations of the Roe average are presented. Results are given for one-dimensional flow, and then extended to three-dimensional flow with time-varying grids.

Chemical bonding and the equilibrium composition of Grignard reagents in ethereal solutions.

PubMed

Henriques, André M; Barbosa, André G H

2011-11-10

A thorough analysis of the electronic structure and thermodynamic aspects of Grignard reagents and its associated equilibrium composition in ethereal solutions is performed. Considering methylmagnesium halides containing fluorine, chlorine, and bromine, we studied the neutral, charged, and radical species associated with their chemical equilibrium in solution. The ethereal solvents considered, tetrahydrofuran (THF) and ethyl ether (Et(2)O), were modeled using the polarizable continuum model (PCM) and also by explicit coordination to the Mg atoms in a cluster. The chemical bonding of the species that constitute the Grignard reagent is analyzed in detail with generalized valence bond (GVB) wave functions. Equilibrium constants were calculated with the DFT/M06 functional and GVB wave functions, yielding similar results. According to our calculations and existing kinetic and electrochemical evidence, the species R(•), R(-), (•)MgX, and RMgX(2)(-) must be present in low concentration in the equilibrium. We conclude that depending on the halogen, a different route must be followed to produce the relevant equilibrium species in each case. Chloride and bromide must preferably follow a "radical-based" pathway, and fluoride must follow a "carbanionic-based" pathway. These different mechanisms are contrasted against the available experimental results and are proven to be consistent with the existing thermodynamic data on the Grignard reagent equilibria.

Equilibrium relations and bipolar cognitive mapping for online analytical processing with applications in international relations and strategic decision support.

PubMed

Zhang, Wen-Ran

2003-01-01

Bipolar logic, bipolar sets, and equilibrium relations are proposed for bipolar cognitive mapping and visualization in online analytical processing (OLAP) and online analytical mining (OLAM). As cognitive models, cognitive maps (CMs) hold great potential for clustering and visualization. Due to the lack of a formal mathematical basis, however, CM-based OLAP and OLAM have not gained popularity. Compared with existing approaches, bipolar cognitive mapping has a number of advantages. First, bipolar CMs are formal logical models as well as cognitive models. Second, equilibrium relations (with polarized reflexivity, symmetry, and transitivity), as bipolar generalizations and fusions of equivalence relations, provide a theoretical basis for bipolar visualization and coordination. Third, an equilibrium relation or CM induces bipolar partitions that distinguish disjoint coalition subsets not involved in any conflict, disjoint coalition subsets involved in a conflict, disjoint conflict subsets, and disjoint harmony subsets. Finally, equilibrium energy analysis leads to harmony and stability measures for strategic decision and multiagent coordination. Thus, this work bridges a gap for CM-based clustering and visualization in OLAP and OLAM. Basic ideas are illustrated with example CMs in international relations.

Equilibrium problems for Raney densities

NASA Astrophysics Data System (ADS)

Forrester, Peter J.; Liu, Dang-Zheng; Zinn-Justin, Paul

2015-07-01

The Raney numbers are a class of combinatorial numbers generalising the Fuss-Catalan numbers. They are indexed by a pair of positive real numbers (p, r) with p > 1 and 0 < r ⩽ p, and form the moments of a probability density function. For certain (p, r) the latter has the interpretation as the density of squared singular values for certain random matrix ensembles, and in this context equilibrium problems characterising the Raney densities for (p, r) = (θ + 1, 1) and (θ/2 + 1, 1/2) have recently been proposed. Using two different techniques—one based on the Wiener-Hopf method for the solution of integral equations and the other on an analysis of the algebraic equation satisfied by the Green's function—we establish the validity of the equilibrium problems for general θ > 0 and similarly use both methods to identify the equilibrium problem for (p, r) = (θ/q + 1, 1/q), θ > 0 and q \\in Z+ . The Wiener-Hopf method is used to extend the latter to parameters (p, r) = (θ/q + 1, m + 1/q) for m a non-negative integer, and also to identify the equilibrium problem for a family of densities with moments given by certain binomial coefficients.

Anomaly on Superspace of Time Series Data

NASA Astrophysics Data System (ADS)

Capozziello, Salvatore; Pincak, Richard; Kanjamapornkul, Kabin

2017-11-01

We apply the G-theory and anomaly of ghost and antighost fields in the theory of supersymmetry to study a superspace over time series data for the detection of hidden general supply and demand equilibrium in the financial market. We provide proof of the existence of a general equilibrium point over 14 extradimensions of the new G-theory compared with the M-theory of the 11 dimensions model of Edward Witten. We found that the process of coupling between nonequilibrium and equilibrium spinor fields of expectation ghost fields in the superspace of time series data induces an infinitely long exact sequence of cohomology from a short exact sequence of moduli state space model. If we assume that the financial market is separated into two topological spaces of supply and demand as the D-brane and anti-D-brane model, then we can use a cohomology group to compute the stability of the market as a stable point of the general equilibrium of the interaction between D-branes of the market. We obtain the result that the general equilibrium will exist if and only if the 14th Batalin-Vilkovisky cohomology group with the negative dimensions underlying 14 major hidden factors influencing the market is zero.

An Economic Analysis of the Benefits and Costs of the Clean Air Act 1970 TO 1990: Revised Report of Results and Findings (2002)

EPA Pesticide Factsheets

The analyses covered in this report examine the consequences of these costs and benefits for overall economic performance and welfare. They are based on the application of a multi-sector, inter-temporal general equilibrium model of the U.S. economy.

Evolutionary Stability in the Traveler's Dilemma

ERIC Educational Resources Information Center

Barker, Andrew T.

2009-01-01

The traveler's dilemma is a generalization of the prisoner's dilemma which shows clearly a paradox of game theory. In the traveler's dilemma, the strategy chosen by analysis and theory seems obviously wrong intuitively. Here we develop a measure of evolutionary stability and show that the evolutionarily stable equilibrium is in some sense not very…

Hurricane Sandy Economic Impacts Assessment: A Computable General Equilibrium Approach and Validation

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

Boero, Riccardo; Edwards, Brian Keith

Economists use computable general equilibrium (CGE) models to assess how economies react and self-organize after changes in policies, technology, and other exogenous shocks. CGE models are equation-based, empirically calibrated, and inspired by Neoclassical economic theory. The focus of this work was to validate the National Infrastructure Simulation and Analysis Center (NISAC) CGE model and apply it to the problem of assessing the economic impacts of severe events. We used the 2012 Hurricane Sandy event as our validation case. In particular, this work first introduces the model and then describes the validation approach and the empirical data available for studying themore » event of focus. Shocks to the model are then formalized and applied. Finally, model results and limitations are presented and discussed, pointing out both the model degree of accuracy and the assessed total damage caused by Hurricane Sandy.« less

Tourism Contribution to Poverty Alleviation in Kenya: A Dynamic Computable General Equilibrium Analysis.

PubMed

Njoya, Eric Tchouamou; Seetaram, Neelu

2018-04-01

The aim of this article is to investigate the claim that tourism development can be the engine for poverty reduction in Kenya using a dynamic, microsimulation computable general equilibrium model. The article improves on the common practice in the literature by using the more comprehensive Foster-Greer-Thorbecke (FGT) index to measure poverty instead of headcount ratios only. Simulations results from previous studies confirm that expansion of the tourism industry will benefit different sectors unevenly and will only marginally improve poverty headcount. This is mainly due to the contraction of the agricultural sector caused the appreciation of the real exchange rates. This article demonstrates that the effect on poverty gap and poverty severity is, nevertheless, significant for both rural and urban areas with higher impact in the urban areas. Tourism expansion enables poorer households to move closer to the poverty line. It is concluded that the tourism industry is pro-poor.

Do nonlinear dynamics in economics amount to a Kuhnian paradigm shift?

PubMed

Dore, Mohammed H I; Rosser, J Barkley

2007-01-01

Much empirical analysis and econometric work recognizes that there are nonlinearities, regime shifts or structural breaks, asymmetric adjustment costs, irreversibilities and lagged dependencies. Hence, empirical work has already transcended neoclassical economics. Some progress has also been made in modeling endogenously generated cyclical growth and fluctuations. All this is inconsistent with neoclassical general equilibrium. Hence there is growing evidence of Kuhnian anomalies. It therefore follows that there is a Kuhnian crisis in economics and further research in nonlinear dynamics and complexity can only increase the Kuhnian anomalies. This crisis can only deepen. However, there is an ideological commitment to general equilibrium that justifies "free enterprise" with only minimal state intervention that may still sustain neoclassical economics despite the growing evidence of Kuhnian anomalies. Thus, orthodox textbook theory continues to ignore this fact and static neoclassical theory remains a dogma with no apparent reformulation to replace it.

Tourism Contribution to Poverty Alleviation in Kenya: A Dynamic Computable General Equilibrium Analysis

PubMed Central

Njoya, Eric Tchouamou; Seetaram, Neelu

2017-01-01

The aim of this article is to investigate the claim that tourism development can be the engine for poverty reduction in Kenya using a dynamic, microsimulation computable general equilibrium model. The article improves on the common practice in the literature by using the more comprehensive Foster-Greer-Thorbecke (FGT) index to measure poverty instead of headcount ratios only. Simulations results from previous studies confirm that expansion of the tourism industry will benefit different sectors unevenly and will only marginally improve poverty headcount. This is mainly due to the contraction of the agricultural sector caused the appreciation of the real exchange rates. This article demonstrates that the effect on poverty gap and poverty severity is, nevertheless, significant for both rural and urban areas with higher impact in the urban areas. Tourism expansion enables poorer households to move closer to the poverty line. It is concluded that the tourism industry is pro-poor. PMID:29595836

Multistability of second-order competitive neural networks with nondecreasing saturated activation functions.

PubMed

Nie, Xiaobing; Cao, Jinde

2011-11-01

In this paper, second-order interactions are introduced into competitive neural networks (NNs) and the multistability is discussed for second-order competitive NNs (SOCNNs) with nondecreasing saturated activation functions. Firstly, based on decomposition of state space, Cauchy convergence principle, and inequality technique, some sufficient conditions ensuring the local exponential stability of 2N equilibrium points are derived. Secondly, some conditions are obtained for ascertaining equilibrium points to be locally exponentially stable and to be located in any designated region. Thirdly, the theory is extended to more general saturated activation functions with 2r corner points and a sufficient criterion is given under which the SOCNNs can have (r+1)N locally exponentially stable equilibrium points. Even if there is no second-order interactions, the obtained results are less restrictive than those in some recent works. Finally, three examples with their simulations are presented to verify the theoretical analysis.

PIES free boundary stellarator equilibria with improved initial conditions

NASA Astrophysics Data System (ADS)

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

2005-07-01

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

Access point selection game with mobile users using correlated equilibrium.

PubMed

Sohn, Insoo

2015-01-01

One of the most important issues in wireless local area network (WLAN) systems with multiple access points (APs) is the AP selection problem. Game theory is a mathematical tool used to analyze the interactions in multiplayer systems and has been applied to various problems in wireless networks. Correlated equilibrium (CE) is one of the powerful game theory solution concepts, which is more general than the Nash equilibrium for analyzing the interactions in multiplayer mixed strategy games. A game-theoretic formulation of the AP selection problem with mobile users is presented using a novel scheme based on a regret-based learning procedure. Through convergence analysis, we show that the joint actions based on the proposed algorithm achieve CE. Simulation results illustrate that the proposed algorithm is effective in a realistic WLAN environment with user mobility and achieves maximum system throughput based on the game-theoretic formulation.

Access Point Selection Game with Mobile Users Using Correlated Equilibrium

PubMed Central

Sohn, Insoo

2015-01-01

One of the most important issues in wireless local area network (WLAN) systems with multiple access points (APs) is the AP selection problem. Game theory is a mathematical tool used to analyze the interactions in multiplayer systems and has been applied to various problems in wireless networks. Correlated equilibrium (CE) is one of the powerful game theory solution concepts, which is more general than the Nash equilibrium for analyzing the interactions in multiplayer mixed strategy games. A game-theoretic formulation of the AP selection problem with mobile users is presented using a novel scheme based on a regret-based learning procedure. Through convergence analysis, we show that the joint actions based on the proposed algorithm achieve CE. Simulation results illustrate that the proposed algorithm is effective in a realistic WLAN environment with user mobility and achieves maximum system throughput based on the game-theoretic formulation. PMID:25785726

General Equilibrium Models: Improving the Microeconomics Classroom

ERIC Educational Resources Information Center

Nicholson, Walter; Westhoff, Frank

2009-01-01

General equilibrium models now play important roles in many fields of economics including tax policy, environmental regulation, international trade, and economic development. The intermediate microeconomics classroom has not kept pace with these trends, however. Microeconomics textbooks primarily focus on the insights that can be drawn from the…

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

PubMed

Wu, Wei; Wang, Jin

2013-09-28

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

Weak Acid Ionization Constants and the Determination of Weak Acid-Weak Base Reaction Equilibrium Constants in the General Chemistry Laboratory

ERIC Educational Resources Information Center

Nyasulu, Frazier; McMills, Lauren; Barlag, Rebecca

2013-01-01

A laboratory to determine the equilibrium constants of weak acid negative weak base reactions is described. The equilibrium constants of component reactions when multiplied together equal the numerical value of the equilibrium constant of the summative reaction. The component reactions are weak acid ionization reactions, weak base hydrolysis…

Is the Reaction Equilibrium Composition in Non-ideal Mixtures Uniquely Determined by the Initial Composition?

NASA Astrophysics Data System (ADS)

Sefcik, Jan

1998-05-01

Reaction equilibrium can be mathematically described by the equilibrium equation and the reaction equilibrium composition can be calculated by solving this equation. It can be proved by non-elementary thermodynamic arguments that for a generic system with given initial composition, temperature and pressure there is a unique stable equilibrium state corresponding to the global minimum of the Gibbs free energy function. However, when the concept of equilibrium is introduced in undergraduate chemistry and chemical engineering courses, such arguments are generally not accessible. When there is a single reaction equilibrium among mixture components and the components form an ideal mixture, it has been demonstrated by a simple, elegant mathematical argument that there is a unique composition satisfying the equilibrium equation. It has been also suggested that this particular argument extends to non-ideal mixtures by simply incorporating activity coefficients. We show that the argument extension to non-ideal systems is not generally valid. Increasing non-ideality can result in non-monotonicity of the function crucial for the simple uniqueness argument, and only later it leads to non-uniqueness and hence phase separation. The main feature responsible for this is a composition dependence of activity coefficients in non-ideal mixtures.

Variational Koopman models: Slow collective variables and molecular kinetics from short off-equilibrium simulations

NASA Astrophysics Data System (ADS)

Wu, Hao; Nüske, Feliks; Paul, Fabian; Klus, Stefan; Koltai, Péter; Noé, Frank

2017-04-01

Markov state models (MSMs) and master equation models are popular approaches to approximate molecular kinetics, equilibria, metastable states, and reaction coordinates in terms of a state space discretization usually obtained by clustering. Recently, a powerful generalization of MSMs has been introduced, the variational approach conformation dynamics/molecular kinetics (VAC) and its special case the time-lagged independent component analysis (TICA), which allow us to approximate slow collective variables and molecular kinetics by linear combinations of smooth basis functions or order parameters. While it is known how to estimate MSMs from trajectories whose starting points are not sampled from an equilibrium ensemble, this has not yet been the case for TICA and the VAC. Previous estimates from short trajectories have been strongly biased and thus not variationally optimal. Here, we employ the Koopman operator theory and the ideas from dynamic mode decomposition to extend the VAC and TICA to non-equilibrium data. The main insight is that the VAC and TICA provide a coefficient matrix that we call Koopman model, as it approximates the underlying dynamical (Koopman) operator in conjunction with the basis set used. This Koopman model can be used to compute a stationary vector to reweight the data to equilibrium. From such a Koopman-reweighted sample, equilibrium expectation values and variationally optimal reversible Koopman models can be constructed even with short simulations. The Koopman model can be used to propagate densities, and its eigenvalue decomposition provides estimates of relaxation time scales and slow collective variables for dimension reduction. Koopman models are generalizations of Markov state models, TICA, and the linear VAC and allow molecular kinetics to be described without a cluster discretization.

Degree of coupling and efficiency of energy converters far-from-equilibrium

NASA Astrophysics Data System (ADS)

Vroylandt, Hadrien; Lacoste, David; Verley, Gatien

2018-02-01

In this paper, we introduce a real symmetric and positive semi-definite matrix, which we call the non-equilibrium conductance matrix, and which generalizes the Onsager response matrix for a system in a non-equilibrium stationary state. We then express the thermodynamic efficiency in terms of the coefficients of this matrix using a parametrization similar to the one used near equilibrium. This framework, then valid arbitrarily far from equilibrium allows to set bounds on the thermodynamic efficiency by a universal function depending only on the degree of coupling between input and output currents. It also leads to new general power-efficiency trade-offs valid for macroscopic machines that are compared to trade-offs previously obtained from uncertainty relations. We illustrate our results on an unicycle heat to heat converter and on a discrete model of a molecular motor.

Computer Assisted Instruction in Economics: An Approach for Illustrating General Equilibrium Concepts.

ERIC Educational Resources Information Center

Gillespie, Robert W.

A market exchange simulation utilizing the PLATO computer-assisted instructional system at the University of Illinois has been designed to teach students the principles of a general equilibrium system. It serves a laboratory function which supplements traditional instruction by stimulating students' interests and providing them with illustrations…

A general equilibrium model of a production economy with asset markets

NASA Astrophysics Data System (ADS)

Raberto, Marco; Teglio, Andrea; Cincotti, Silvano

2006-10-01

In this paper, a general equilibrium model of a monetary production economy is presented. The model is characterized by three classes of agents: a representative firm, heterogeneous households, and the government. Two markets (i.e., a labour market and a goods market, are considered) and two assets are traded in exchange of money, namely, government bonds and equities. Households provide the labour force and decide on consumption and savings, whereas the firm provides consumption goods and demands labour. The government receives taxes from households and pays interests on debt. The Walrasian equilibrium is derived analytically. The dynamics through quantity constrained equilibria out from the Walrasian equilibrium is also studied by means of computer simulations.

Quasi-Equilibrium States in the Tropics Simulated by a Cloud-Resolving Model. Part 1; Specific Features and Budget Analysis

NASA Technical Reports Server (NTRS)

Shie, C.-L.; Tao, W.-K.; Simpson, J.; Sui, C.-H.; Starr, David OC. (Technical Monitor)

2001-01-01

A series of long-term integrations using the two-dimensional Goddard Cumulus Ensemble (GCE) model were performed by altering imposed environmental components to produce various quasi-equilibrium thermodynamic states. Model results show that the genesis of a warm/wet quasi-equilibrium state is mainly due to either strong vertical wind shear (from nudging) or large surface fluxes (from strong surface winds), while a cold/dry quasi-equilibrium state is attributed to a remarkably weakened mixed-wind shear (from vertical mixing due to deep convection) along with weak surface winds. In general, latent heat flux and net large-scale temperature forcing, the two dominant physical processes, dominate in the beginning stage of the simulated convective systems, then considerably weaken in the final stage, which leads to quasi-equilibrium states. A higher thermodynamic regime is found to produce a larger rainfall amount, as convective clouds are the leading source of rainfall over stratiform clouds even though the former occupy much less area. Moreover, convective clouds are more likely to occur in the presence of strong surface winds (latent heat flux), while stratiform clouds (especially the well-organized type) are favored in conditions with strong wind shear (large-scale forcing). The convective systems, which consist of distinct cloud types due to the variation in horizontal winds, are also found to propagate differently. Accordingly, convective systems with mixed-wind shear generally propagate in the direction of shear, while the system with strong (multidirectional) wind shear propagates in a more complex way. Based on the results from the temperature (Q1) and moisture (Q2) budgets, cloud-scale eddies are found to act as a hydrodynamic 'vehicle' that cascades the heat and moisture vertically. Several other specific features such as atmospheric stability, CAPE, and mass fluxes are also investigated and found to be significantly different between diverse quasi-equilibrium states. Detailed comparisons between the various states are presented.

CET89 - CHEMICAL EQUILIBRIUM WITH TRANSPORT PROPERTIES, 1989

NASA Technical Reports Server (NTRS)

Mcbride, B.

1994-01-01

Scientists and engineers need chemical equilibrium composition data to calculate the theoretical thermodynamic properties of a chemical system. This information is essential in the design and analysis of equipment such as compressors, turbines, nozzles, engines, shock tubes, heat exchangers, and chemical processing equipment. The substantial amount of numerical computation required to obtain equilibrium compositions and transport properties for complex chemical systems led scientists at NASA's Lewis Research Center to develop CET89, a program designed to calculate the thermodynamic and transport properties of these systems. CET89 is a general program which will calculate chemical equilibrium compositions and mixture properties for any chemical system with available thermodynamic data. Generally, mixtures may include condensed and gaseous products. CET89 performs the following operations: it 1) obtains chemical equilibrium compositions for assigned thermodynamic states, 2) calculates dilute-gas transport properties of complex chemical mixtures, 3) obtains Chapman-Jouguet detonation properties for gaseous species, 4) calculates incident and reflected shock properties in terms of assigned velocities, and 5) calculates theoretical rocket performance for both equilibrium and frozen compositions during expansion. The rocket performance function allows the option of assuming either a finite area or an infinite area combustor. CET89 accommodates problems involving up to 24 reactants, 20 elements, and 600 products (400 of which may be condensed). The program includes a library of thermodynamic and transport properties in the form of least squares coefficients for possible reaction products. It includes thermodynamic data for over 1300 gaseous and condensed species and transport data for 151 gases. The subroutines UTHERM and UTRAN convert thermodynamic and transport data to unformatted form for faster processing. The program conforms to the FORTRAN 77 standard, except for some input in NAMELIST format. It requires about 423 KB memory, and is designed to be used on mainframe, workstation, and mini computers. Due to its memory requirements, this program does not readily lend itself to implementation on MS-DOS based machines.

Siphon flows in isolated magnetic flux tubes. III - The equilibrium path of the flux-tube arch

NASA Technical Reports Server (NTRS)

Thomas, John H.; Montesinos, Benjamin

1990-01-01

It is shown how to calculate the equilibrium path of a thin magnetic flux tube in a stratified, nonmagnetic atmosphere when the flux tube contains a steady siphon flow. The equilbrium path of a static thin flux tube in an infinite stratified atmosphere generally takes the form of a symmetric arch of finite width, with the flux tube becoming vertical at either end of the arch. A siphon flow within the flux tube increases the curvature of the arched equilibrium path in order that the net magnetic tension force can balance the inertial force of the flow, which tries to straighten the flux tube. Thus, a siphon flow reduces the width of the arched equilibrium path, with faster flows producing narrower arches. The effect of the siphon flow on the equilibrium path is generally greater for flux tubes of weaker magnetic field strength. Examples of the equilibrium are shown for both isothemal and adiabatic siphon flows in thin flux tubes in an isothermal external atmosphere.

Radiative heat transfer and nonequilibrium Casimir-Lifshitz force in many-body systems with planar geometry

NASA Astrophysics Data System (ADS)

Latella, Ivan; Ben-Abdallah, Philippe; Biehs, Svend-Age; Antezza, Mauro; Messina, Riccardo

2017-05-01

A general theory of photon-mediated energy and momentum transfer in N -body planar systems out of thermal equilibrium is introduced. It is based on the combination of the scattering theory and the fluctuational-electrodynamics approach in many-body systems. By making a Landauer-like formulation of the heat transfer problem, explicit formulas for the energy transmission coefficients between two distinct slabs as well as the self-coupling coefficients are derived and expressed in terms of the reflection and transmission coefficients of the single bodies. We also show how to calculate local equilibrium temperatures in such systems. An analogous formulation is introduced to quantify momentum transfer coefficients describing Casimir-Lifshitz forces out of thermal equilibrium. Forces at thermal equilibrium are readily obtained as a particular case. As an illustration of this general theoretical framework, we show on three-body systems how the presence of a fourth slab can impact equilibrium temperatures in heat-transfer problems and equilibrium positions resulting from the forces acting on the system.

Functional thermo-dynamics: a generalization of dynamic density functional theory to non-isothermal situations.

PubMed

Anero, Jesús G; Español, Pep; Tarazona, Pedro

2013-07-21

We present a generalization of Density Functional Theory (DFT) to non-equilibrium non-isothermal situations. By using the original approach set forth by Gibbs in his consideration of Macroscopic Thermodynamics (MT), we consider a Functional Thermo-Dynamics (FTD) description based on the density field and the energy density field. A crucial ingredient of the theory is an entropy functional, which is a concave functional. Therefore, there is a one to one connection between the density and energy fields with the conjugate thermodynamic fields. The connection between the three levels of description (MT, DFT, FTD) is clarified through a bridge theorem that relates the entropy of different levels of description and that constitutes a generalization of Mermin's theorem to arbitrary levels of description whose relevant variables are connected linearly. Although the FTD level of description does not provide any new information about averages and correlations at equilibrium, it is a crucial ingredient for the dynamics in non-equilibrium states. We obtain with the technique of projection operators the set of dynamic equations that describe the evolution of the density and energy density fields from an initial non-equilibrium state towards equilibrium. These equations generalize time dependent density functional theory to non-isothermal situations. We also present an explicit model for the entropy functional for hard spheres.

Exploring Fiscal Policy at Zero Interest Rates in Intermediate Macroeconomics

ERIC Educational Resources Information Center

Ramamurthy, Srikanth; Sedgley, Norman

2013-01-01

Since the financial meltdown of 2007, advanced macroeconomic theory has delved more deeply into the question of the appropriate fiscal policy when the nominal interest rate is close to or at zero percent. Such analysis is typically conducted with the aid of New Keynesian Dynamic Stochastic General Equilibrium models. The policy implications are,…

Marketing technology in macroeconomics.

PubMed

Tamegawa, Kenichi

2012-01-01

In this paper, we incorporate a marketing technology into a dynamic stochastic general equilibrium model by assuming a matching friction for consumption. An improvement in matching can be interpreted as an increase in matching technology, which we call marketing technology because of similar properties. Using a simulation analysis, we confirm that a positive matching technology shock can increase output and consumption.

TEACHING PHYSICS: Biking around a hollow sphere

NASA Astrophysics Data System (ADS)

Mak, Se-yuen; Yip, Din-yan

1999-11-01

The conditions required for a cyclist riding a motorbike in a horizontal circle on or above the equator of a hollow sphere are derived using concepts of equilibrium and the condition for uniform circular motion. The result is compared with an empirical analysis based on a video show. Some special cases of interest derived from the general solution are elaborated.

Design and application of a technologically explicit hybrid energy-economy policy model with micro and macro economic dynamics

NASA Astrophysics Data System (ADS)

Bataille, Christopher G. F.

2005-11-01

Are further energy efficiency gains, or more recently greenhouse gas reductions, expensive or cheap? Analysts provide conflicting advice to policy makers based on divergent modelling perspectives, a 'top-down/bottom-up debate' in which economists use equation based models that equilibrate markets by maximizing consumer welfare, and technologists use technology simulation models that minimize the financial cost of providing energy services. This thesis summarizes a long term research project to find a middle ground between these two positions that is more useful to policy makers. Starting with the individual components of a behaviourally realistic and technologically explicit simulation model (ISTUM---Inter Sectoral Technology Use Model), or "hybrid", the individual sectors of the economy are linked using a framework of micro and macro economic feedbacks. These feedbacks are taken from the economic theory that informs the computable general equilibrium (CGE) family of models. Speaking in the languages of both economists and engineers, the resulting "physical" equilibrium model of Canada (CIMS---Canadian Integrated Modeling System), equilibrates energy and end-product markets, including imports and exports, for seven regions and 15 economic sectors, including primary industry, manufacturing, transportation, commerce, residences, governmental infrastructure and the energy supply sectors. Several different policy experiments demonstrate the value-added of the model and how its results compare to top-down and bottom-up practice. In general, the results show that technical adjustments make up about half the response to simulated energy policy, and macroeconomic demand adjustments the other half. Induced technical adjustments predominate with minor policies, while the importance of macroeconomic demand adjustment increases with the strength of the policy. Results are also shown for an experiment to derive estimates of future elasticity of substitution (ESUB) and autonomous energy efficiency indices (AEEI) from the model, parameters that could be used in long-run computable general equilibrium (CGE) analysis. The thesis concludes with a summary of the strengths and weakness of the new model as a policy tool, a work plan for its further improvement, and a discussion of the general potential for technologically explicit general equilibrium modelling.

Stability and bifurcation analysis of a generalized scalar delay differential equation.

PubMed

Bhalekar, Sachin

2016-08-01

This paper deals with the stability and bifurcation analysis of a general form of equation D(α)x(t)=g(x(t),x(t-τ)) involving the derivative of order α ∈ (0, 1] and a constant delay τ ≥ 0. The stability of equilibrium points is presented in terms of the stability regions and critical surfaces. We provide a necessary condition to exist chaos in the system also. A wide range of delay differential equations involving a constant delay can be analyzed using the results proposed in this paper. The illustrative examples are provided to explain the theory.

Stability analysis model of Bacillus antracis using SEIQR population compartment with quarantine in Indonesia

NASA Astrophysics Data System (ADS)

Saptaningtyas, F. Y.; Prihantini

2018-03-01

In Indonesia there are many breeders of cattle that are actually used as a livelihood so that Indonesia is prone to the spread of anthrax disease. This disease can be transmitted through indirect contacts such as deep impurities, saliva and the like. Anthrax disease is a type of disease caused by bacteria and there is a link between livestock and humans as the host. Anthrax disease with quarantine special factors can be modelled with SEIQR where existed from susceptible, exposed, symptomatic infected, quarantine and recovered compartment with research method used that is quantitative method, so different with disease models caused by bacteria in general.In this study we will determine the qualitative analysis of the anthrax disease distribution model with goal of research are to obtain model transmission Anthrax, to find equilibrium point of model and to find the basic reproduction number R 0, where R0 aims to determine the spread of disease or the absence of disease spread through endemic equilibrium stability analysis. The goal from this research is compare stability analysis between model with quarantine and model without quarantine use Routh-Hurwitz criteria to prove that E 1 and E 2 are asymptotic stability equilibrium so from this research conclude that quarantine population can speed up recovered population to be free disease condition from Anthrax.

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

Weaver, G.T.; Kanna, P.K.; Beese, F.

A shallow slightly acid Terra fusca (Rendolls) soil derived from triassic limestone contains substantial amounts of sulfate. Under high sulfate input, low pH and high salt input this soil can further retain sulfate. Soil chemical data indicate that this soil contains exchangeable Al and H. This finding and the analysis of the equilibrium soil solutions from batch and percolation studies indicate that the retention of sulfate can be described by an equilibrium solid/solution phase of the type Al(OH)SO4 (aluminum hydroxy sulfate). Under similar experimental conditions of solution composition and concentration, Freundlich type adsorption/desorption isotherms and the general solute transport equationmore » can describe the retention and transport of sulfate in this soil.« less

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

DOE PAGES

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

2016-07-27

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

Equilibrium theory of island biogeography: A review

Treesearch

Angela D. Yu; Simon A. Lei

2001-01-01

The topography, climatic pattern, location, and origin of islands generate unique patterns of species distribution. The equilibrium theory of island biogeography creates a general framework in which the study of taxon distribution and broad island trends may be conducted. Critical components of the equilibrium theory include the species-area relationship, island-...

Characteristics of spondylotic myelopathy on 3D driven-equilibrium fast spin echo and 2D fast spin echo magnetic resonance imaging: a retrospective cross-sectional study.

PubMed

Abdulhadi, Mike A; Perno, Joseph R; Melhem, Elias R; Nucifora, Paolo G P

2014-01-01

In patients with spinal stenosis, magnetic resonance imaging of the cervical spine can be improved by using 3D driven-equilibrium fast spin echo sequences to provide a high-resolution assessment of osseous and ligamentous structures. However, it is not yet clear whether 3D driven-equilibrium fast spin echo sequences adequately evaluate the spinal cord itself. As a result, they are generally supplemented by additional 2D fast spin echo sequences, adding time to the examination and potential discomfort to the patient. Here we investigate the hypothesis that in patients with spinal stenosis and spondylotic myelopathy, 3D driven-equilibrium fast spin echo sequences can characterize cord lesions equally well as 2D fast spin echo sequences. We performed a retrospective analysis of 30 adult patients with spondylotic myelopathy who had been examined with both 3D driven-equilibrium fast spin echo sequences and 2D fast spin echo sequences at the same scanning session. The two sequences were inspected separately for each patient, and visible cord lesions were manually traced. We found no significant differences between 3D driven-equilibrium fast spin echo and 2D fast spin echo sequences in the mean number, mean area, or mean transverse dimensions of spondylotic cord lesions. Nevertheless, the mean contrast-to-noise ratio of cord lesions was decreased on 3D driven-equilibrium fast spin echo sequences compared to 2D fast spin echo sequences. These findings suggest that 3D driven-equilibrium fast spin echo sequences do not need supplemental 2D fast spin echo sequences for the diagnosis of spondylotic myelopathy, but they may be less well suited for quantitative signal measurements in the spinal cord.

Global stability analysis of two-strain epidemic model with bilinear and non-monotone incidence rates

NASA Astrophysics Data System (ADS)

Baba, Isa Abdullahi; Hincal, Evren

2017-05-01

In this article we studied an epidemic model consisting of two strains with different types of incidence rates; bilinear and non-monotone. The model consists of four equilibrium points: disease-free equilibrium, endemic with respect to strain 1, endemic with respect to strain 2, and endemic with respect to both strains. The global stability analysis of the equilibrium points was carried out through the use of Lyapunov functions. Two basic reproduction ratios R 1 0 and R 2 0 are found, and we have shown that if both are less than one, the disease dies out, and if both are greater than one epidemic occurs. Furthermore, epidemics occur with respect to any strain with a basic reproduction ratio greater than one and disease dies out with respect to any strain with a basic reproduction ratio less than one. It was also shown that any strain with highest basic reproduction ratio will automatically outperform the other strain, thereby eliminating it. Numerical simulations were carried out to support the analytic result and to show the effect of the parameter k in the non-monotone incidence rate, which describes the psychological effect of general public towards infection.

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.

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.

New Deal Policies and the Persistence of the Great Depression: A General Equilibrium Analysis.

ERIC Educational Resources Information Center

Cole, Harold L.; Ohanian, Lee E.

2004-01-01

There are two striking aspects of the recovery from the Great Depression in the United States: the recovery was very weak, and real wages in several sectors rose significantly above trend. These data contrast sharply with neoclassical theory, which predicts a strong recovery with low real wages. We evaluate the contribution to the persistence of…

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.

Using the Logarithmic Concentration Diagram, Log "C", to Teach Acid-Base Equilibrium

ERIC Educational Resources Information Center

Kovac, Jeffrey

2012-01-01

Acid-base equilibrium is one of the most important and most challenging topics in a typical general chemistry course. This article introduces an alternative to the algebraic approach generally used in textbooks, the graphical log "C" method. Log "C" diagrams provide conceptual insight into the behavior of aqueous acid-base systems and allow…

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.

Students' Understanding of Equilibrium and Stability: The Case of Dynamic Systems

ERIC Educational Resources Information Center

Canu, Michaël; de Hosson, Cécile; Duque, Mauricio

2016-01-01

Engineering students in control courses have been observed to lack an understanding of equilibrium and stability, both of which are crucial concepts in this discipline. The introduction of these concepts is generally based on the study of classical examples from Newtonian mechanics supplemented with a control system. Equilibrium and stability are…

The Equilibrium Constant for Bromothymol Blue: A General Chemistry Laboratory Experiment Using Spectroscopy

ERIC Educational Resources Information Center

Klotz, Elsbeth; Doyle, Robert; Gross, Erin; Mattson, Bruce

2011-01-01

A simple, inexpensive, and environmentally friendly undergraduate laboratory experiment is described in which students use visible spectroscopy to determine a numerical value for an equilibrium constant, K[subscript c]. The experiment correlates well with the lecture topic of equilibrium even though the subject of the study is an acid-base…

Using a Spreadsheet Scroll Bar to Solve Equilibrium Concentrations

ERIC Educational Resources Information Center

Raviolo, Andres

2012-01-01

A simple, conceptual method is described for using the spreadsheet scroll bar to find the composition of a system at chemical equilibrium. Simulation of any kind of chemical equilibrium can be carried out using this method, and the effects of different disturbances can be predicted. This simulation, which can be used in general chemistry…

Distributed Nash Equilibrium Seeking for Generalized Convex Games with Shared Constraints

NASA Astrophysics Data System (ADS)

Sun, Chao; Hu, Guoqiang

2018-05-01

In this paper, we deal with the problem of finding a Nash equilibrium for a generalized convex game. Each player is associated with a convex cost function and multiple shared constraints. Supposing that each player can exchange information with its neighbors via a connected undirected graph, the objective of this paper is to design a Nash equilibrium seeking law such that each agent minimizes its objective function in a distributed way. Consensus and singular perturbation theories are used to prove the stability of the system. A numerical example is given to show the effectiveness of the proposed algorithms.

Dynamics of tethered satellites in the vicinity of the Lagrangian point L2 of the Earth-Moon system

NASA Astrophysics Data System (ADS)

Baião, M. F.; Stuchi, T. J.

2017-08-01

This paper analyzes the dynamical evolution of satellites formed by two masses connected by a cable— tethered satellites. We derive the Lagrangian equations of motion in the neighborhood of the collinear equilibrium points, especially for the L2 , of the restricted problem of three bodies. The rigid body configuration is expanded in Legendre polynomials up to fourth degree. We present some numerical simulations of the influence of the parameters such as cable length, mass ratio and initial conditions in the behavior of the tethered satellites. The equation for the collinear equilibrium point is derived and numerically solved. The evolution of the equilibria with the variation of the cable length as a parameter is studied. We also present a discussion of the linear stability around these equilibria. Based on this analysis calculate some unstable Lyapunov orbits associated to these equilibrium points. We found periodic orbits in which the tether travels parallel to itself without involving the angular motion. The numerical applications are focused on the Earth-Moon system. However, the general character of the equations allows applications to the L1 equilibrium and obviously to systems other than the Earth-Moon.

Economic impacts of a California tsunami

USGS Publications Warehouse

Rose, Adam; Wing, Ian Sue; Wei, Dan; Wein, Anne

2016-01-01

The economic consequences of a tsunami scenario for Southern California are estimated using computable general equilibrium analysis. The economy is modeled as a set of interconnected supply chains interacting through markets but with explicit constraints stemming from property damage and business downtime. Economic impacts are measured by the reduction of Gross Domestic Product for Southern California, Rest of California, and U.S. economies. For California, total economic impacts represent the general equilibrium (essentially quantity and price multiplier) effects of lost production in industries upstream and downstream in the supply-chain of sectors that are directly impacted by port cargo disruptions at Port of Los Angeles and Port of Long Beach (POLA/POLB), property damage along the coast, and evacuation of potentially inundated areas. These impacts are estimated to be $2.2 billion from port disruptions, $0.9 billion from property damages, and $2.8 billion from evacuations. Various economic-resilience tactics can potentially reduce the direct and total impacts by 80–85%.

Stochastic user equilibrium model with a tradable credit scheme and application in maximizing network reserve capacity

NASA Astrophysics Data System (ADS)

Han, Fei; Cheng, Lin

2017-04-01

The tradable credit scheme (TCS) outperforms congestion pricing in terms of social equity and revenue neutrality, apart from the same perfect performance on congestion mitigation. This article investigates the effectiveness and efficiency of TCS on enhancing transportation network capacity in a stochastic user equilibrium (SUE) modelling framework. First, the SUE and credit market equilibrium conditions are presented; then an equivalent general SUE model with TCS is established by virtue of two constructed functions, which can be further simplified under a specific probability distribution. To enhance the network capacity by utilizing TCS, a bi-level mathematical programming model is established for the optimal TCS design problem, with the upper level optimization objective maximizing network reserve capacity and lower level being the proposed SUE model. The heuristic sensitivity analysis-based algorithm is developed to solve the bi-level model. Three numerical examples are provided to illustrate the improvement effect of TCS on the network in different scenarios.

A general equilibrium model of ecosystem services in a river basin

Treesearch

Travis Warziniack

2014-01-01

This study builds a general equilibrium model of ecosystem services, with sectors of the economy competing for use of the environment. The model recognizes that production processes in the real world require a combination of natural and human inputs, and understanding the value of these inputs and their competing uses is necessary when considering policies of resource...

A generalized chemistry version of SPARK

NASA Technical Reports Server (NTRS)

Carpenter, Mark H.

1988-01-01

An extension of the reacting H2-air computer code SPARK is presented, which enables the code to be used on any reacting flow problem. Routines are developed calculating in a general fashion, the reaction rates, and chemical Jacobians of any reacting system. In addition, an equilibrium routine is added so that the code will have frozen, finite rate, and equilibrium capabilities. The reaction rate for the species is determined from the law of mass action using Arrhenius expressions for the rate constants. The Jacobian routines are determined by numerically or analytically differentiating the law of mass action for each species. The equilibrium routine is based on a Gibbs free energy minimization routine. The routines are written in FORTRAN 77, with special consideration given to vectorization. Run times for the generalized routines are generally 20 percent slower than reaction specific routines. The numerical efficiency of the generalized analytical Jacobian, however, is nearly 300 percent better than the reaction specific numerical Jacobian used in SPARK.

Bioproducts and environmental quality: Biofuels, greenhouse gases, and water quality

NASA Astrophysics Data System (ADS)

Ren, Xiaolin

Promoting bio-based products is one oft-proposed solution to reduce GHG emissions because the feedstocks capture carbon, offsetting at least partially the carbon discharges resulting from use of the products. However, several life cycle analyses point out that while biofuels may emit less life cycle net carbon emissions than fossil fuels, they may exacerbate other parts of biogeochemical cycles, notably nutrient loads in the aquatic environment. In three essays, this dissertation explores the tradeoff between GHG emissions and nitrogen leaching associated with biofuel production using general equilibrium models. The first essay develops a theoretical general equilibrium model to calculate the second-best GHG tax with the existence of a nitrogen leaching distortion. The results indicate that the second-best GHG tax could be higher or lower than the first-best tax rates depending largely on the elasticity of substitution between fossil fuel and biofuel. The second and third essays employ computable general equilibrium models to further explore the tradeoff between GHG emissions and nitrogen leaching. The computable general equilibrium models also incorporate multiple biofuel pathways, i.e., biofuels made from different feedstocks using different processes, to identify the cost-effective combinations of biofuel pathways under different policies, and the corresponding economic and environmental impacts.

Teaching Chemical Equilibrium and Thermodynamics in Undergraduate General Chemistry Classes.

ERIC Educational Resources Information Center

Banerjee, Anil C.

1995-01-01

Discusses some of the conceptual difficulties encountered by undergraduate students in learning certain aspects of chemical equilibrium and thermodynamics. Discusses teaching strategies for dealing with these difficulties. (JRH)

14 CFR 29.471 - General.

Code of Federal Regulations, 2010 CFR

2010-01-01

... equilibrium. For limit ground loads— (1) The limit ground loads obtained in the landing conditions in this... equilibrium with linear and angular inertia loads in a rational or conservative manner. (b) Critical centers...

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

NASA Astrophysics Data System (ADS)

Svendsen, Bob; Shanthraj, Pratheek; Raabe, Dierk

2018-03-01

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

Computer program for calculation of complex chemical equilibrium compositions and applications. Part 1: Analysis

NASA Technical Reports Server (NTRS)

Gordon, Sanford; Mcbride, Bonnie J.

1994-01-01

This report presents the latest in a number of versions of chemical equilibrium and applications programs developed at the NASA Lewis Research Center over more than 40 years. These programs have changed over the years to include additional features and improved calculation techniques and to take advantage of constantly improving computer capabilities. The minimization-of-free-energy approach to chemical equilibrium calculations has been used in all versions of the program since 1967. The two principal purposes of this report are presented in two parts. The first purpose, which is accomplished here in part 1, is to present in detail a number of topics of general interest in complex equilibrium calculations. These topics include mathematical analyses and techniques for obtaining chemical equilibrium; formulas for obtaining thermodynamic and transport mixture properties and thermodynamic derivatives; criteria for inclusion of condensed phases; calculations at a triple point; inclusion of ionized species; and various applications, such as constant-pressure or constant-volume combustion, rocket performance based on either a finite- or infinite-chamber-area model, shock wave calculations, and Chapman-Jouguet detonations. The second purpose of this report, to facilitate the use of the computer code, is accomplished in part 2, entitled 'Users Manual and Program Description'. Various aspects of the computer code are discussed, and a number of examples are given to illustrate its versatility.

Macroeconomic Analysis of Universal Coverage in the U.S.

NASA Astrophysics Data System (ADS)

Feng, Zhigang

In this paper I employ a dynamic general equilibrium model to study macroeconomic effects and welfare implications of health policies for universal coverage in the U.S. The model is calibrated to the U.S. data. Numerical simulations indicate that adopting universal coverage has several important macroeconomic effects on health expenditures, hours worked, and increases welfare by improving aggregate health status, and removing adverse selection.

Regional impacts of environmental regulations and technical change in the US forestry sector: a multiregional CGE analysis

Treesearch

Gouranga G. Das; Janki R.R. Alavalapati; Douglas R. Carter; Marions E. Tsigas

2005-01-01

In this paper, a multiregional computable general equilibrium model, which divides the United States (US) into four broad geographical regions and aggregates other nations into the rest of the world, is used to analyze the effects associated with environmental and technological policy shifts in the US forest sector. In particular, we analyze the impacts of: (i) a 20%...

Computer analysis of potentiometric data of complexes formation in the solution

NASA Astrophysics Data System (ADS)

Jastrzab, Renata; Kaczmarek, Małgorzata T.; Tylkowski, Bartosz; Odani, Akira

2018-02-01

The determination of equilibrium constants is an important process for many branches of chemistry. In this review we provide the readers with a discussion on computer methods which have been applied for elaboration of potentiometric experimental data generated during complexes formation in solution. The review describes both: general basis of modeling tools and examples of the use of calculated stability constants.

A phenomenological calculus of Wiener description space.

PubMed

Richardson, I W; Louie, A H

2007-10-01

The phenomenological calculus is a categorical example of Robert Rosen's modeling relation. This paper is an alligation of the phenomenological calculus and generalized harmonic analysis, another categorical example. Our epistemological exploration continues into the realm of Wiener description space, in which constitutive parameters are extended from vectors to vector-valued functions of a real variable. Inherent in the phenomenology are fundamental representations of time and nearness to equilibrium.

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

NASA Astrophysics Data System (ADS)

Dahms, Rainer N.

2016-04-01

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

Computational investigation of non-covalent interactions in 1-butyl 3-methylimidazolium/bis(trifluoromethylsulfonyl)imide [bmim][Tf2N] in EMD and NEMD

NASA Astrophysics Data System (ADS)

Blanco-Díaz, Edgar G.; Vázquez-Montelongo, Erik A.; Cisneros, G. Andrés; Castrejón-González, Edgar Omar

2018-02-01

Non-covalent interactions (NCIs) play a crucial role in the behavior and properties of ionic liquids (ILs). These interactions are particularly important for non-equilibrium properties such as the change in viscosity due to shearing forces (shear viscosity). Therefore, a detailed understanding of these interactions can improve our understanding of these important classes of liquids. Here, we have employed quantum mechanical energy decomposition analysis (EDA) and NCI analysis to investigate a series of representative 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([bmim][Tf2N]) ion pairs extracted from classical equilibrium and non-equilibrium molecular dynamics simulations. EDA based on symmetry-adapted perturbation theory (SAPT) for the complete monomers, as well as fragment SAPT (FSAPT), for the functional fragments has been carried out. In general, the electrostatic component comprises ≈80% of the intermolecular interaction, and significant contributions from other components (induction and dispersion) are also observed, especially for interactions involving bifurcated hydrogen bonds. The FSAPT analysis suggests that caution is warranted when employing simplified assumptions for non-bonded interactions, e.g., focusing only on hydrogen bonds between functional fragments, since this view may not provide a complete picture of the complicated interactions between the ions. In non-equilibrium molecular dynamics, the total interaction energies of some fragments have a significant qualitative change as the shear rate increases. Our results indicate that the inter-fragment interactions play a fundamental role in the viscous behavior of ILs, suggesting that the exclusive use of geometric criteria to analyze inter-molecular interactions in these systems is not sufficient to investigate shear-thinning effects.

Essential energy space random walks to accelerate molecular dynamics simulations: Convergence improvements via an adaptive-length self-healing strategy

NASA Astrophysics Data System (ADS)

Zheng, Lianqing; Yang, Wei

2008-07-01

Recently, accelerated molecular dynamics (AMD) technique was generalized to realize essential energy space random walks so that further sampling enhancement and effective localized enhanced sampling could be achieved. This method is especially meaningful when essential coordinates of the target events are not priori known; moreover, the energy space metadynamics method was also introduced so that biasing free energy functions can be robustly generated. Despite the promising features of this method, due to the nonequilibrium nature of the metadynamics recursion, it is challenging to rigorously use the data obtained at the recursion stage to perform equilibrium analysis, such as free energy surface mapping; therefore, a large amount of data ought to be wasted. To resolve such problem so as to further improve simulation convergence, as promised in our original paper, we are reporting an alternate approach: the adaptive-length self-healing (ALSH) strategy for AMD simulations; this development is based on a recent self-healing umbrella sampling method. Here, the unit simulation length for each self-healing recursion is increasingly updated based on the Wang-Landau flattening judgment. When the unit simulation length for each update is long enough, all the following unit simulations naturally run into the equilibrium regime. Thereafter, these unit simulations can serve for the dual purposes of recursion and equilibrium analysis. As demonstrated in our model studies, by applying ALSH, both fast recursion and short nonequilibrium data waste can be compromised. As a result, combining all the data obtained from all the unit simulations that are in the equilibrium regime via the weighted histogram analysis method, efficient convergence can be robustly ensured, especially for the purpose of free energy surface mapping.

Effect of a Perturbation on the Chemical Equilibrium: Comparison with Le Châtelier's Principle

NASA Astrophysics Data System (ADS)

Martínez Torres, Emilio

2007-03-01

This article develops a general thermodynamic treatment to predict the direction of shift in a chemical equilibrium when it is subjected to a stress. This treatment gives an inequality that relates the change in the perturbed variable and the change that the equilibrium shift produces in the conjugated variable. To illustrate the generality of this approach, it has been applied to predict the direction of shift caused by changes of pressure, volume, and amount of substance. In this last case, the well-known unexpected shift in the ammonia synthesis equilibrium upon addition of nitrogen is easily explained. From the above referred inequality and the stability criteria of thermodynamics some conclusions have been obtained about the direction of shift in terms of extensive and extensive variables. This article is suitable for physical chemistry courses.

Universal laws of human society's income distribution

NASA Astrophysics Data System (ADS)

Tao, Yong

2015-10-01

General equilibrium equations in economics play the same role with many-body Newtonian equations in physics. Accordingly, each solution of the general equilibrium equations can be regarded as a possible microstate of the economic system. Since Arrow's Impossibility Theorem and Rawls' principle of social fairness will provide a powerful support for the hypothesis of equal probability, then the principle of maximum entropy is available in a just and equilibrium economy so that an income distribution will occur spontaneously (with the largest probability). Remarkably, some scholars have observed such an income distribution in some democratic countries, e.g. USA. This result implies that the hypothesis of equal probability may be only suitable for some "fair" systems (economic or physical systems). From this meaning, the non-equilibrium systems may be "unfair" so that the hypothesis of equal probability is unavailable.

Buckling analysis for axially compressed flat plates, structural sections, and stiffened plates reinforced with laminated composites

NASA Technical Reports Server (NTRS)

Viswanathan, A. V.; Soong, T.; Miller, R. E., Jr.

1971-01-01

A classical buckling analysis is developed for stiffened, flat plates composed of a series of linked plate and beam elements. Plates are idealized as multilayered orthotropic elements. Structural beads and lips are idealized as beams. The loaded edges of the stiffened plate are simply-supported and the conditions at the unloaded edges can be prescribed arbitrarily. The plate and beam elements are matched along their common junctions for displacement continuity and force equilibrium in an exact manner. Offsets between elements are considered in the analysis. Buckling under uniaxial compressive load for plates, sections, and stiffened plates is investigated. Buckling loads are the lowest of all possible general and local failure modes, and the mode shape is used to determine whether buckling is a local or general instability. Numerical correlations with existing analysis and test data for plates, sections, and stiffened plates including boron-reinforced structures are discussed. In general correlations are reasonably good.

Buckling analysis for structural sections and stiffened plates reinforced with laminated composites.

NASA Technical Reports Server (NTRS)

Viswanathan, A. V.; Soong, T.-C.; Miller, R. E., Jr.

1972-01-01

A classical buckling analysis is developed for stiffened, flat plates composed of a series of linked flat plate and beam elements. Plates are idealized as multilayered orthotropic elements; structural beads and lips are idealized as beams. The loaded edges of the stiffened plate are simply supported and the conditions at the unloaded edges can be prescribed arbitrarily. The plate and beam elements are matched along their common junctions for displacement continuity and force equilibrium in an exact manner. Offsets between elements are considered in the analysis. Buckling under uniaxial compressive load for plates, sections and stiffened plates is investigated. Buckling loads are found as the lowest of all possible general and local failure modes and the mode shape is used to determine whether buckling is a local or general instability. Numerical correlations with existing analysis and test data for plates, sections and stiffened plates including boron-reinforced structures are discussed. In general, correlations are reasonably good.

Condition of Mechanical Equilibrium at the Phase Interface with Arbitrary Geometry

NASA Astrophysics Data System (ADS)

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

2017-09-01

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

Flux Jacobian Matrices For Equilibrium Real Gases

NASA Technical Reports Server (NTRS)

Vinokur, Marcel

1990-01-01

Improved formulation includes generalized Roe average and extension to three dimensions. Flux Jacobian matrices derived for use in numerical solutions of conservation-law differential equations of inviscid flows of ideal gases extended to real gases. Real-gas formulation of these matrices retains simplifying assumptions of thermodynamic and chemical equilibrium, but adds effects of vibrational excitation, dissociation, and ionization of gas molecules via general equation of state.

Invariants, Attractors and Bifurcation in Two Dimensional Maps with Polynomial Interaction

NASA Astrophysics Data System (ADS)

Hacinliyan, Avadis Simon; Aybar, Orhan Ozgur; Aybar, Ilknur Kusbeyzi

This work will present an extended discrete-time analysis on maps and their generalizations including iteration in order to better understand the resulting enrichment of the bifurcation properties. The standard concepts of stability analysis and bifurcation theory for maps will be used. Both iterated maps and flows are used as models for chaotic behavior. It is well known that when flows are converted to maps by discretization, the equilibrium points remain the same but a richer bifurcation scheme is observed. For example, the logistic map has a very simple behavior as a differential equation but as a map fold and period doubling bifurcations are observed. A way to gain information about the global structure of the state space of a dynamical system is investigating invariant manifolds of saddle equilibrium points. Studying the intersections of the stable and unstable manifolds are essential for understanding the structure of a dynamical system. It has been known that the Lotka-Volterra map and systems that can be reduced to it or its generalizations in special cases involving local and polynomial interactions admit invariant manifolds. Bifurcation analysis of this map and its higher iterates can be done to understand the global structure of the system and the artifacts of the discretization by comparing with the corresponding results from the differential equation on which they are based.

Nonlinear Viscoelastic Mechanics of Cross-linked Rubbers

NASA Technical Reports Server (NTRS)

Freed, Alan D.; Leonov, Arkady I.; Gray, Hugh R. (Technical Monitor)

2002-01-01

The paper develops a general theory for finite rubber viscoelasticity, and specifies it in the form, convenient for solving problems important for rubber, tire and space industries. Based on the quasi-linear approach of non-equilibrium thermodynamics, a general nonlinear theory has been developed for arbitrary nonisothermal deformations of viscoelastic solids. In this theory, the constitutive equations are presented as the sum of known equilibrium (rubber elastic) and non-equilibrium (liquid polymer viscoelastic) terms. These equations are then simplified using several modeling arguments. Stability constraints for the proposed constitutive equations are also discussed. It is shown that only strong ellipticity criteria are applicable for assessing stability of the equations governing viscoelastic solids.

A Thermodynamic Theory of Solid Viscoelasticity. Part II:; Nonlinear Thermo-viscoelasticity

NASA Technical Reports Server (NTRS)

Freed, Alan D.; Leonov, Arkady I.; Gray, Hugh R. (Technical Monitor)

2002-01-01

This paper, second in the series of three papers, develops a general, nonlinear, non-isothermal, compressible theory for finite rubber viscoelasticity and specifies it in a form convenient for solving problems important to the rubber, tire, automobile, and air-space industries, among others. Based on the quasi-linear approach of non-equilibrium thermodynamics, a general nonlinear theory of differential type has been developed for arbitrary non-isothermal deformations of viscoelastic solids. In this theory, the constitutive equations were presented as the sum of a rubber elastic (equilibrium) and a liquid type viscoelastic (non-equilibrium) terms. These equations have then been simplified using several modeling and simplicity arguments.

Economic impact of public resource supply constraints in northeast Oregon. Forest Service general technical report

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

Waters, E.C.; Holland, D.W.; Haynes, R.W.

1997-04-01

Traditional, fixed-price (input-output) economic models provide a useful framework for conceptualizing links in a regional economy. Apparent shortcomings in these models, however, severely restrict our ability to deduce valid prescriptions for public policy and economic development. A more efficient approach using regional computable general equilibrium (CGE) models as well as a brief survey of relevant literature is presented. Computable general equilibrium results under several different resource policy scenarios are examined and contrasted with a fixed-price analysis. In the most severe CGE scenario, elimination of Federal range programs caused the loss of 1,371 jobs (2.3 percent of regional employment) and $29more » million (1.6 percent) of house income; and an 80-percent reduction in Federal log supplies resulted in the loss of 3,329 jobs (5.5 percent of regional employment), and $76 millin (4.2 percent) of household income. These results do not include positive economic impacts associated with improvement in salmon runs. Economic counter scenarios indicate that increases in tourism and high-technology manufacturing and growth in the population of retirees can largely offset total employment and income losses.« less

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

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

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

Semiexperimental equilibrium structures for building blocks of organic and biological molecules: the B2PLYP route.

PubMed

Penocchio, Emanuele; Piccardo, Matteo; Barone, Vincenzo

2015-10-13

The B2PLYP double hybrid functional, coupled with the correlation-consistent triple-ζ cc-pVTZ (VTZ) basis set, has been validated in the framework of the semiexperimental (SE) approach for deriving accurate equilibrium structures of molecules containing up to 15 atoms. A systematic comparison between new B2PLYP/VTZ results and several equilibrium SE structures previously determined at other levels, in particular B3LYP/SNSD and CCSD(T) with various basis sets, has put in evidence the accuracy and the remarkable stability of such model chemistry for both equilibrium structures and vibrational corrections. New SE equilibrium structures for phenylacetylene, pyruvic acid, peroxyformic acid, and phenyl radical are discussed and compared with literature data. Particular attention has been devoted to the discussion of systems for which lack of sufficient experimental data prevents a complete SE determination. In order to obtain an accurate equilibrium SE structure for these situations, the so-called templating molecule approach is discussed and generalized with respect to our previous work. Important applications are those involving biological building blocks, like uracil and thiouracil. In addition, for more general situations the linear regression approach has been proposed and validated.

Generalized thermodynamic relations for a system experiencing heat and mass diffusion in the far-from-equilibrium realm based on steepest entropy ascent.

PubMed

Li, Guanchen; von Spakovsky, Michael R

2016-09-01

This paper presents a nonequilibrium thermodynamic model for the relaxation of a local, isolated system in nonequilibrium using the principle of steepest entropy ascent (SEA), which can be expressed as a variational principle in thermodynamic state space. The model is able to arrive at the Onsager relations for such a system. Since no assumption of local equilibrium is made, the conjugate fluxes and forces are intrinsic to the subspaces of the system's state space and are defined using the concepts of hypoequilibrium state and nonequilibrium intensive properties, which describe the nonmutual equilibrium status between subspaces of the thermodynamic state space. The Onsager relations are shown to be a thermodynamic kinematic feature of the system independent of the specific details of the micromechanical dynamics. Two kinds of relaxation processes are studied with different constraints (i.e., conservation laws) corresponding to heat and mass diffusion. Linear behavior in the near-equilibrium region as well as nonlinear behavior in the far-from-equilibrium region are discussed. Thermodynamic relations in the equilibrium and near-equilibrium realm, including the Gibbs relation, the Clausius inequality, and the Onsager relations, are generalized to the far-from-equilibrium realm. The variational principle in the space spanned by the intrinsic conjugate fluxes and forces is expressed via the quadratic dissipation potential. As an application, the model is applied to the heat and mass diffusion of a system represented by a single-particle ensemble, which can also be applied to a simple system of many particles. Phenomenological transport coefficients are also derived in the near-equilibrium realm.

Fossil Energy Program

NASA Astrophysics Data System (ADS)

McNeese, L. E.

1981-01-01

Increased utilization of coal and other fossil fuel alternatives as sources of clean energy is reported. The following topics are discussed: coal conversion development, chemical research and development, materials technology, component development and process evaluation studies, technical support to major liquefaction projects, process analysis and engineering evaluations, fossil energy environmental analysis, flue gas desulfurization, solid waste disposal, coal preparation waste utilization, plant control development, atmospheric fluidized bed coal combustor for cogeneration, TVA FBC demonstration plant program technical support, PFBC systems analysis, fossil fuel applications assessments, performance assurance system support for fossil energy projects, international energy technology assessment, and general equilibrium models of liquid and gaseous fuel supplies.

A general methodology for population analysis

NASA Astrophysics Data System (ADS)

Lazov, Petar; Lazov, Igor

2014-12-01

For a given population with N - current and M - maximum number of entities, modeled by a Birth-Death Process (BDP) with size M+1, we introduce utilization parameter ρ, ratio of the primary birth and death rates in that BDP, which, physically, determines (equilibrium) macrostates of the population, and information parameter ν, which has an interpretation as population information stiffness. The BDP, modeling the population, is in the state n, n=0,1,…,M, if N=n. In presence of these two key metrics, applying continuity law, equilibrium balance equations concerning the probability distribution pn, n=0,1,…,M, of the quantity N, pn=Prob{N=n}, in equilibrium, and conservation law, and relying on the fundamental concepts population information and population entropy, we develop a general methodology for population analysis; thereto, by definition, population entropy is uncertainty, related to the population. In this approach, what is its essential contribution, the population information consists of three basic parts: elastic (Hooke's) or absorption/emission part, synchronization or inelastic part and null part; the first two parts, which determine uniquely the null part (the null part connects them), are the two basic components of the Information Spectrum of the population. Population entropy, as mean value of population information, follows this division of the information. A given population can function in information elastic, antielastic and inelastic regime. In an information linear population, the synchronization part of the information and entropy is absent. The population size, M+1, is the third key metric in this methodology. Namely, right supposing a population with infinite size, the most of the key quantities and results for populations with finite size, emerged in this methodology, vanish.

Applicability of Markets to Global Scheduling in Grids: Critical Examination of General Equilibrium Theory and Market Folklore

NASA Technical Reports Server (NTRS)

Nakai, Junko; VanDerWijngaart, Rob F.

2003-01-01

Markets are often considered superior to other global scheduling mechanisms for distributed computing systems. This claim is supported by: a casual observation from our every-day life that markets successfully equilibrate supply and demand, and the features of markets which originate in the general equilibrium theory, e.g., efficiency and the lack of necessity of 2 central controller. This paper describes why such beliefs in markets are not warranted. It does so by examining the general equilibrium theory, in terms of scope, abstraction, and interpretation. Not only does the general equilibrium theory fail to provide a satisfactory explanation of actual economies, including a computing-resource economy, it also falls short of supplying theoretical foundations for commonly held views of market desirability. This paper also points out that the argument for the desirability of markets involves circular reasoning and that the desirability can be established only vis-a-vis a scheduling goal. Finally, recasting the conclusion of Arrow's Impossibility Theorem as that for global scheduling, we conclude that there exists no market-based scheduler that is rational (in the sense defined in microeconomic theory), takes into account utility of more than one user, and yet yields a Pareto-optimal outcome for arbitrary user utility functions.

[Somatic constitution and the ability to maintain dynamic body equilibrium in girls practicing rhythmic gymnastics].

PubMed

Poliszczuk, Tatiana; Broda, Daria

2010-01-01

The greatest similarities in body constitution were noted in competitors practising the same discipline. The similarities increase with the training level. A typical body constitution for a given discipline not only favourably affects athletic performance, but is also the factor preventing sportsrelated contusions. The ability to maintain body equilibrium, together with somatic constitution, are the basic selective criteria in rhythmic gymnastics. The objective of this paper was to determine somatotypes, to evaluate the ability to maintain dynamic body equilibrium in girls practicing rhythmic gymnastics and to develop model characteristics enabling early diagnosis of the disorders equilibrium system function. The sample comprised 19 girls aged 8-11 years, practising rhythmic gymnastics. For the evaluation of the competitors' somatotypes, the Heath-Carter method was used, based on the classic concept of Sheldon's body constitution components. Body equilibrium level was evaluated by means of posturography. The mean values of the endomorphic component I, mesomorphic component II and ectomorphic component III in the gymnasts were 2.65+/-1.29, 2.45+/-0.37 and 3.95+/-0.64 respectively. The mean body mass index (BMI) value for this cohort was 15.32, which means advanced slimness. The level of dynamic equilibrium is determined by the following mean values: the time of reaching the equilibrium, the way of reaching it and the duration of stay at the defined point. The model of above mentioned indicates was developed based on the analysis of it's best results. Body constitution type in the qualified gymnasts is characterised by the prevalence of the ectomorphic component. The study results indicate that female gymnasts are generally slim and lean. It is necessary to monitor BMI in order to exclude weight-related disorders and to observe the changes with age. The poorest result was found when the gymnasts bent in the backward direction as this body position is most difficult to assume and to maintain body equilibrium as compared to all other directions.

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

NASA Technical Reports Server (NTRS)

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

1989-01-01

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

Answer Sets in a Fuzzy Equilibrium Logic

NASA Astrophysics Data System (ADS)

Schockaert, Steven; Janssen, Jeroen; Vermeir, Dirk; de Cock, Martine

Since its introduction, answer set programming has been generalized in many directions, to cater to the needs of real-world applications. As one of the most general “classical” approaches, answer sets of arbitrary propositional theories can be defined as models in the equilibrium logic of Pearce. Fuzzy answer set programming, on the other hand, extends answer set programming with the capability of modeling continuous systems. In this paper, we combine the expressiveness of both approaches, and define answer sets of arbitrary fuzzy propositional theories as models in a fuzzification of equilibrium logic. We show that the resulting notion of answer set is compatible with existing definitions, when the syntactic restrictions of the corresponding approaches are met. We furthermore locate the complexity of the main reasoning tasks at the second level of the polynomial hierarchy. Finally, as an illustration of its modeling power, we show how fuzzy equilibrium logic can be used to find strong Nash equilibria.

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

DOE PAGES

Malolepsza, Edyta; Secor, Maxim; Keyes, Tom

2015-09-23

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

Macroeconomic impact of a mild influenza pandemic and associated policies in Thailand, South Africa and Uganda: a computable general equilibrium analysis.

PubMed

Smith, Richard D; Keogh-Brown, Marcus R

2013-11-01

Previous research has demonstrated the value of macroeconomic analysis of the impact of influenza pandemics. However, previous modelling applications focus on high-income countries and there is a lack of evidence concerning the potential impact of an influenza pandemic on lower- and middle-income countries. To estimate the macroeconomic impact of pandemic influenza in Thailand, South Africa and Uganda with particular reference to pandemic (H1N1) 2009. A single-country whole-economy computable general equilibrium (CGE) model was set up for each of the three countries in question and used to estimate the economic impact of declines in labour attributable to morbidity, mortality and school closure. Overall GDP impacts were less than 1% of GDP for all countries and scenarios. Uganda's losses were proportionally larger than those of Thailand and South Africa. Labour-intensive sectors suffer the largest losses. The economic cost of unavoidable absence in the event of an influenza pandemic could be proportionally larger for low-income countries. The cost of mild pandemics, such as pandemic (H1N1) 2009, appears to be small, but could increase for more severe pandemics and/or pandemics with greater behavioural change and avoidable absence. © 2013 John Wiley & Sons Ltd.

H theorem for generalized entropic forms within a master-equation framework

NASA Astrophysics Data System (ADS)

Casas, Gabriela A.; Nobre, Fernando D.; Curado, Evaldo M. F.

2016-03-01

The H theorem is proven for generalized entropic forms, in the case of a discrete set of states. The associated probability distributions evolve in time according to a master equation, for which the corresponding transition rates depend on these entropic forms. An important equation describing the time evolution of the transition rates and probabilities in such a way as to drive the system towards an equilibrium state is found. In the particular case of Boltzmann-Gibbs entropy, it is shown that this equation is satisfied in the microcanonical ensemble only for symmetric probability transition rates, characterizing a single path to the equilibrium state. This equation fulfils the proof of the H theorem for generalized entropic forms, associated with systems characterized by complex dynamics, e.g., presenting nonsymmetric probability transition rates and more than one path towards the same equilibrium state. Some examples considering generalized entropies of the literature are discussed, showing that they should be applicable to a wide range of natural phenomena, mainly those within the realm of complex systems.

Generalized adsorption isotherms for molecular and dissociative adsorption of a polar molecular species on two polar surface geometries: Perovskite (100) (Pm-3m) and fluorite (111) (Fm-3m)

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

Danielson, Thomas; Hin, Celine; Savara, Aditya

Lattice based kinetic Monte Carlo (KMC) simulations have been used to determine a functional form for the second order adsorption isotherms on two commonly investigated crystal surfaces: the (111) fluorite surface and the (100) perovskite surface which has the same geometric symmetry as the NaCl (100) surface. The functional form is generalized to be applicable to all values of the equilibrium constant by a shift along the pressure axis. Functions have been determined for estimating the pressure at which a desired coverage would be achieved and for estimating the coverage at a certain pressure. The generalized form has been calculatedmore » by investigating the surface adsorbate coverage across a range of thermodynamic equilibrium constants that span the range 10-26 to 1013. Finally, the equations have been shown to be general for any value of the adsorption equilibrium constant.« less

Generalized adsorption isotherms for molecular and dissociative adsorption of a polar molecular species on two polar surface geometries: Perovskite (100) (Pm-3m) and fluorite (111) (Fm-3m)

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

Danielson, Thomas; Hin, Celine; Department of Mechanical Engineering, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061

Lattice based kinetic Monte Carlo simulations have been used to determine a functional form for the second order adsorption isotherms on two commonly investigated crystal surfaces: the (111) fluorite surface and the (100) perovskite surface which has the same geometric symmetry as the NaCl (100) surface. The functional form is generalized to be applicable to all values of the equilibrium constant by a shift along the pressure axis. Functions have been determined for estimating the pressure at which a desired coverage would be achieved and, conversely, for estimating the coverage at a certain pressure. The generalized form has been calculatedmore » by investigating the surface adsorbate coverage across a range of thermodynamic equilibrium constants that span the range 10{sup −26} to 10{sup 13}. The equations have been shown to be general for any value of the adsorption equilibrium constant.« less

Generalized adsorption isotherms for molecular and dissociative adsorption of a polar molecular species on two polar surface geometries: Perovskite (100) (Pm-3m) and fluorite (111) (Fm-3m)

DOE PAGES

Danielson, Thomas; Hin, Celine; Savara, Aditya

2016-08-10

Lattice based kinetic Monte Carlo (KMC) simulations have been used to determine a functional form for the second order adsorption isotherms on two commonly investigated crystal surfaces: the (111) fluorite surface and the (100) perovskite surface which has the same geometric symmetry as the NaCl (100) surface. The functional form is generalized to be applicable to all values of the equilibrium constant by a shift along the pressure axis. Functions have been determined for estimating the pressure at which a desired coverage would be achieved and for estimating the coverage at a certain pressure. The generalized form has been calculatedmore » by investigating the surface adsorbate coverage across a range of thermodynamic equilibrium constants that span the range 10-26 to 1013. Finally, the equations have been shown to be general for any value of the adsorption equilibrium constant.« less

On the stability of equilibrium for a reformulated foreign trade model of three countries

NASA Astrophysics Data System (ADS)

Dassios, Ioannis K.; Kalogeropoulos, Grigoris

2014-06-01

In this paper, we study the stability of equilibrium for a foreign trade model consisting of three countries. As the gravity equation has been proven an excellent tool of analysis and adequately stable over time and space all over the world, we further enhance the problem to three masses. We use the basic Structure of Heckscher-Ohlin-Samuelson model. The national income equals consumption outlays plus investment plus exports minus imports. The proposed reformulation of the problem focus on two basic concepts: (1) the delay inherited in our economic variables and (2) the interaction effect along the three economies involved. Stability and stabilizability conditions are investigated while numerical examples provide further insight and better understanding. Finally, a generalization of the gravity equation is somehow obtained for the model.

Flow assignment model for quantitative analysis of diverting bulk freight from road to railway

PubMed Central

Liu, Chang; Wang, Jiaxi; Xiao, Jie; Liu, Siqi; Wu, Jianping; Li, Jian

2017-01-01

Since railway transport possesses the advantage of high volume and low carbon emissions, diverting some freight from road to railway will help reduce the negative environmental impacts associated with transport. This paper develops a flow assignment model for quantitative analysis of diverting truck freight to railway. First, a general network which considers road transportation, railway transportation, handling and transferring is established according to all the steps in the whole transportation process. Then general functions which embody the factors which the shippers will pay attention to when choosing mode and path are formulated. The general functions contain the congestion cost on road, the capacity constraints of railways and freight stations. Based on the general network and general cost function, a user equilibrium flow assignment model is developed to simulate the flow distribution on the general network under the condition that all shippers choose transportation mode and path independently. Since the model is nonlinear and challenging, we adopt a method that uses tangent lines to constitute envelope curve to linearize it. Finally, a numerical example is presented to test the model and show the method of making quantitative analysis of bulk freight modal shift between road and railway. PMID:28771536

Universal statistics of terminal dynamics before collapse

NASA Astrophysics Data System (ADS)

Lenner, Nicolas; Eule, Stephan; Wolf, Fred

Recent biological developments have both drastically increased the precision as well as amount of generated data, allowing for a switching from pure mean value characterization of the process under consideration to an analysis of the whole ensemble, exploiting the stochastic nature of biology. We focus on the general class of non-equilibrium processes with distinguished terminal points as can be found in cell fate decision, check points or cognitive neuroscience. Aligning the data to a terminal point (e.g. represented as an absorbing boundary) allows to device a general methodology to characterize and reverse engineer the terminating history. Using a small noise approximation we derive mean variance and covariance of the aligned data for general finite time singularities.

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

NASA Astrophysics Data System (ADS)

Sousa, Tânia; Domingos, Tiago

2006-11-01

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

Atomic orbitals in molecules: general electronegativity and improvement of Mulliken population analysis.

PubMed

Lu, Haigang; Dai, Dadi; Yang, Pin; Li, Lemin

2006-01-21

An approach of atomic orbitals in molecules (AOIM) has been developed to study the atomic properties in molecules, in which the molecular orbitals are expressed in terms of the optimized minimal atomic orbitals. The atomic electronegativities are calculated using Pauling's electronegativity of free atom and are employed to find the electronegativity equilibrium in molecules and to describe the amphoteric properties of the transition metals from the groups 4 to 10. AOIM can also improve the numerical stability and accuracy of the original Mulliken population analysis.

A General Method for Automatic Computation of Equilibrium Compositions and Theoretical Rocket Performance of Propellants

NASA Technical Reports Server (NTRS)

Gordon, Sanford; Zeleznik, Frank J.; Huff, Vearl N.

1959-01-01

A general computer program for chemical equilibrium and rocket performance calculations was written for the IBM 650 computer with 2000 words of drum storage, 60 words of high-speed core storage, indexing registers, and floating point attachments. The program is capable of carrying out combustion and isentropic expansion calculations on a chemical system that may include as many as 10 different chemical elements, 30 reaction products, and 25 pressure ratios. In addition to the equilibrium composition, temperature, and pressure, the program calculates specific impulse, specific impulse in vacuum, characteristic velocity, thrust coefficient, area ratio, molecular weight, Mach number, specific heat, isentropic exponent, enthalpy, entropy, and several thermodynamic first derivatives.

Global stability of a multiple delayed viral infection model with general incidence rate and an application to HIV infection.

PubMed

Ji, Yu

2015-06-01

In this paper, the dynamical behavior of a viral infection model with general incidence rate and two time delays is studied. By using the Lyapunov functional and LaSalle invariance principle, the global stabilities of the infection-free equilibrium and the endemic equilibrium are obtained. We obtain a threshold of the global stability for the uninfected equilibrium, which means the disease will be under control eventually. These results can be applied to a variety of viral infections of disease that would make it possible to devise optimal treatment strategies. Numerical simulations with application to HIV infection are given to verify the analytical results.

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

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

Langen, Tim; Gring, Michael; Kuhnert, Maximilian

2014-12-04

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

Qualitative analysis of certain generalized classes of quadratic oscillator systems

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

Bagchi, Bijan, E-mail: bbagchi123@gmail.com; Ghosh, Samiran, E-mail: sran-g@yahoo.com; Pal, Barnali, E-mail: barrna.roo@gmail.com

2016-02-15

We carry out a systematic qualitative analysis of the two quadratic schemes of generalized oscillators recently proposed by Quesne [J. Math. Phys. 56, 012903 (2015)]. By performing a local analysis of the governing potentials, we demonstrate that while the first potential admits a pair of equilibrium points one of which is typically a center for both signs of the coupling strength λ, the other points to a centre for λ < 0 but a saddle λ > 0. On the other hand, the second potential reveals only a center for both the signs of λ from a linear stability analysis.more » We carry out our study by extending Quesne’s scheme to include the effects of a linear dissipative term. An important outcome is that we run into a remarkable transition to chaos in the presence of a periodic force term fcosωt.« less

Thermodynamic analysis of sol-gel transition of gelatin in terms of water activity in various solutions.

PubMed

Miyawaki, Osato; Omote, Chiaki; Matsuhira, Keiko

2015-12-01

Sol-gel transition of gelatin was analyzed as a multisite stoichiometric reaction of a gelatin molecule with water and solute molecules. The equilibrium sol-gel transition temperature, Tt , was estimated from the average of gelation and melting temperature measured by differential scanning calorimetry. From Tt and the melting enthalpy, ΔHsol , the equilibrium sol-to-gel ratio was estimated by the van't Hoff equation. The reciprocal form of the Wyman-Tanford equation, which describes the sol-to-gel ratio as a function of water activity, was successfully applied to obtain a good linear relationship. From this analysis, the role of water activity on the sol-gel transition of gelatin was clearly explained and the contributions of hydration and solute binding to gelatin molecules were separately discussed in sol-gel transition. The general solution for the free energy for gel-stabilization in various solutions was obtained as a simple function of solute concentration. © 2015 Wiley Periodicals, Inc.

Adaptive Topographies and Equilibrium Selection in an Evolutionary Game

PubMed Central

Osinga, Hinke M.; Marshall, James A. R.

2015-01-01

It has long been known in the field of population genetics that adaptive topographies, in which population equilibria maximise mean population fitness for a trait regardless of its genetic bases, do not exist. Whether one chooses to model selection acting on a single locus or multiple loci does matter. In evolutionary game theory, analysis of a simple and general game involving distinct roles for the two players has shown that whether strategies are modelled using a single ‘locus’ or one ‘locus’ for each role, the stable population equilibria are unchanged and correspond to the fitness-maximising evolutionary stable strategies of the game. This is curious given the aforementioned population genetical results on the importance of the genetic bases of traits. Here we present a dynamical systems analysis of the game with roles detailing how, while the stable equilibria in this game are unchanged by the number of ‘loci’ modelled, equilibrium selection may differ under the two modelling approaches. PMID:25706762

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

PubMed

Mazur, P

1990-08-01

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

Shape characteristics of equilibrium and non-equilibrium fractal clusters.

PubMed

Mansfield, Marc L; Douglas, Jack F

2013-07-28

It is often difficult in practice to discriminate between equilibrium and non-equilibrium nanoparticle or colloidal-particle clusters that form through aggregation in gas or solution phases. Scattering studies often permit the determination of an apparent fractal dimension, but both equilibrium and non-equilibrium clusters in three dimensions frequently have fractal dimensions near 2, so that it is often not possible to discriminate on the basis of this geometrical property. A survey of the anisotropy of a wide variety of polymeric structures (linear and ring random and self-avoiding random walks, percolation clusters, lattice animals, diffusion-limited aggregates, and Eden clusters) based on the principal components of both the radius of gyration and electric polarizability tensor indicates, perhaps counter-intuitively, that self-similar equilibrium clusters tend to be intrinsically anisotropic at all sizes, while non-equilibrium processes such as diffusion-limited aggregation or Eden growth tend to be isotropic in the large-mass limit, providing a potential means of discriminating these clusters experimentally if anisotropy could be determined along with the fractal dimension. Equilibrium polymer structures, such as flexible polymer chains, are normally self-similar due to the existence of only a single relevant length scale, and are thus anisotropic at all length scales, while non-equilibrium polymer structures that grow irreversibly in time eventually become isotropic if there is no difference in the average growth rates in different directions. There is apparently no proof of these general trends and little theoretical insight into what controls the universal anisotropy in equilibrium polymer structures of various kinds. This is an obvious topic of theoretical investigation, as well as a matter of practical interest. To address this general problem, we consider two experimentally accessible ratios, one between the hydrodynamic and gyration radii, the other between the viscosity and hydrodynamic radii, as potential measures of shape anisotropy. We also find a strong correlation between anisotropy and effective fractal dimension. These observations should provide new practical methods for quantifying the nature of particle clustering in diverse contexts.

Implementation of Premixed Equilibrium Chemistry Capability in OVERFLOW

NASA Technical Reports Server (NTRS)

Olsen, M. E.; Liu, Y.; Vinokur, M.; Olsen, T.

2003-01-01

An implementation of premixed equilibrium chemistry has been completed for the OVERFLOW code, a chimera capable, complex geometry flow code widely used to predict transonic flowfields. The implementation builds on the computational efficiency and geometric generality of the solver.

Implementation of Premixed Equilibrium Chemistry Capability in OVERFLOW

NASA Technical Reports Server (NTRS)

Olsen, Mike E.; Liu, Yen; Vinokur, M.; Olsen, Tom

2004-01-01

An implementation of premixed equilibrium chemistry has been completed for the OVERFLOW code, a chimera capable, complex geometry flow code widely used to predict transonic flowfields. The implementation builds on the computational efficiency and geometric generality of the solver.

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

Negotiation and appeasement can be more effective drivers of sociality than kin selection.

PubMed

Quiñones, Andrés E; van Doorn, G Sander; Pen, Ido; Weissing, Franz J; Taborsky, Michael

2016-02-05

Two alternative frameworks explain the evolution of cooperation in the face of conflicting interests. Conflicts can be alleviated by kinship, the alignment of interests by virtue of shared genes, or by negotiation strategies, allowing mutually beneficial trading of services or commodities. Although negotiation often occurs in kin-structured populations, the interplay of kin- and negotiation-based mechanisms in the evolution of cooperation remains an unresolved issue. Inspired by the biology of a cooperatively breeding fish, we developed an individual-based simulation model to study the evolution of negotiation-based cooperation in relation to different levels of genetic relatedness. We show that the evolution of negotiation strategies leads to an equilibrium where subordinates appease dominants by conditional cooperation, resulting in high levels of help and low levels of aggression. This negotiation-based equilibrium can be reached both in the absence of relatedness and in a kin-structured population. However, when relatedness is high, evolution often ends up in an alternative equilibrium where subordinates help their kin unconditionally. The level of help at this kin-selected equilibrium is considerably lower than at the negotiation-based equilibrium, and it corresponds to a level reached when responsiveness is prevented from evolving in the simulations. A mathematical invasion analysis reveals that, quite generally, the alignment of payoffs due to the relatedness of interaction partners tends to impede selection for harsh but effective punishment of defectors. Hence kin structure will often hamper rather than facilitate the evolution of productive cooperation. © 2016 The Author(s).

Negotiation and appeasement can be more effective drivers of sociality than kin selection

PubMed Central

van Doorn, G. Sander; Pen, Ido; Weissing, Franz J.

2016-01-01

Two alternative frameworks explain the evolution of cooperation in the face of conflicting interests. Conflicts can be alleviated by kinship, the alignment of interests by virtue of shared genes, or by negotiation strategies, allowing mutually beneficial trading of services or commodities. Although negotiation often occurs in kin-structured populations, the interplay of kin- and negotiation-based mechanisms in the evolution of cooperation remains an unresolved issue. Inspired by the biology of a cooperatively breeding fish, we developed an individual-based simulation model to study the evolution of negotiation-based cooperation in relation to different levels of genetic relatedness. We show that the evolution of negotiation strategies leads to an equilibrium where subordinates appease dominants by conditional cooperation, resulting in high levels of help and low levels of aggression. This negotiation-based equilibrium can be reached both in the absence of relatedness and in a kin-structured population. However, when relatedness is high, evolution often ends up in an alternative equilibrium where subordinates help their kin unconditionally. The level of help at this kin-selected equilibrium is considerably lower than at the negotiation-based equilibrium, and it corresponds to a level reached when responsiveness is prevented from evolving in the simulations. A mathematical invasion analysis reveals that, quite generally, the alignment of payoffs due to the relatedness of interaction partners tends to impede selection for harsh but effective punishment of defectors. Hence kin structure will often hamper rather than facilitate the evolution of productive cooperation. PMID:26729929

Non-equilibrium thermodynamics, maximum entropy production and Earth-system evolution.

PubMed

Kleidon, Axel

2010-01-13

The present-day atmosphere is in a unique state far from thermodynamic equilibrium. This uniqueness is for instance reflected in the high concentration of molecular oxygen and the low relative humidity in the atmosphere. Given that the concentration of atmospheric oxygen has likely increased throughout Earth-system history, we can ask whether this trend can be generalized to a trend of Earth-system evolution that is directed away from thermodynamic equilibrium, why we would expect such a trend to take place and what it would imply for Earth-system evolution as a whole. The justification for such a trend could be found in the proposed general principle of maximum entropy production (MEP), which states that non-equilibrium thermodynamic systems maintain steady states at which entropy production is maximized. Here, I justify and demonstrate this application of MEP to the Earth at the planetary scale. I first describe the non-equilibrium thermodynamic nature of Earth-system processes and distinguish processes that drive the system's state away from equilibrium from those that are directed towards equilibrium. I formulate the interactions among these processes from a thermodynamic perspective and then connect them to a holistic view of the planetary thermodynamic state of the Earth system. In conclusion, non-equilibrium thermodynamics and MEP have the potential to provide a simple and holistic theory of Earth-system functioning. This theory can be used to derive overall evolutionary trends of the Earth's past, identify the role that life plays in driving thermodynamic states far from equilibrium, identify habitability in other planetary environments and evaluate human impacts on Earth-system functioning. This journal is © 2010 The Royal Society

Existence and Hadamard well-posedness of a system of simultaneous generalized vector quasi-equilibrium problems.

PubMed

Zhang, Wenyan; Zeng, Jing

2017-01-01

An existence result for the solution set of a system of simultaneous generalized vector quasi-equilibrium problems (for short, (SSGVQEP)) is obtained, which improves Theorem 3.1 of the work of Ansari et al. (J. Optim. Theory Appl. 127:27-44, 2005). Moreover, a definition of Hadamard-type well-posedness for (SSGVQEP) is introduced and sufficient conditions for Hadamard well-posedness of (SSGVQEP) are established.

On the equilibrium structures of self-gravitating masses of gas containing axisymmetric magnetic fields

NASA Technical Reports Server (NTRS)

Lerche, I.; Low, B. C.

1980-01-01

The general equations describing the equilibrium shapes of self-gravitating gas clouds containing axisymmetric magnetic fields are presented. The general equations admit of a large class of solutions. It is shown that if one additional (ad hoc) asumption is made that the mass be spherically symmetrically distributed, then the gas pressure and the boundary conditions are sufficiently constraining that the general topological structure of the solution is effectively determined. The further assumption of isothermal conditions for this case demands that all solutions possess force-free axisymmetric magnetic fields. It is also shown how the construction of aspherical (but axisymmetric) configurations can be achieved in some special cases, and it is demonstrated that the detailed form of the possible equilibrium shapes depends upon the arbitrary choice of the functional form of the variation of the gas pressure along the field lines.

Metric of two balancing Kerr particles in physical parametrization

NASA Astrophysics Data System (ADS)

Manko, V. S.; Ruiz, E.

2015-11-01

The present paper aims at elaborating a completely physical representation for the general 4-parameter family of the extended double-Kerr spacetimes describing two spinning sources in gravitational equilibrium. This involved problem is solved in a concise analytical form by using the individual Komar masses and angular momenta as arbitrary parameters, and the simplest equatorially symmetric specialization of the general expressions obtained by us yields the physical representation for the well-known Dietz-Hoenselaers superextreme case of two balancing identical Kerr constituents. The existence of the physically meaningful "black-hole-superextreme-object" equilibrium configurations permitted by the general solution may be considered as a clear indication that the spin-spin repulsion force might actually be by far stronger than expected earlier, when only the balance between two superextreme Kerr sources was thought possible. We also present the explicit analytical formulas relating the equilibrium states in the double-Kerr and double-Reissner-Nordström configurations.

General equilibrium incidence of energy taxation

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

Solow, J.L.

1984-04-01

The pervasiveness of energy in the economy and the numerous ways in which energy taxation can distort resource allocations implies the necessity of a general equilibrium approach to the question of energy tax incidence. The author presents a general equilibrium model that accounts for domestic energy production and energy imports, direct energy consumption and use of energy as an intermediate good, and production of energy intensive and nonenergy intensive goods. He examines the incidence of three broadly-based energy taxation policies: a tax on all energy consumption, a subsidy to domestic energy production, and a tariff on energy imports. The subsidy,more » although not a revenue raising measure, is included because, like the other policies, it acts to reduce energy imports. Such a measure may be of interest by reducing reliance on unstable foreign sources of supply. 12 references, 3 tables.« less

Spontaneity and Equilibrium: Why "?G < 0 Denotes a Spontaneous Process" and "?G = 0 Means the System Is at Equilibrium" Are Incorrect

ERIC Educational Resources Information Center

Raff, Lionel M.

2014-01-01

The fundamental criteria for chemical reactions to be spontaneous in a given direction are generally incorrectly stated as ?G < 0 or ?A < 0 in most introductory chemistry textbooks and even in some more advanced texts. Similarly, the criteria for equilibrium are also misstated as being ?G = 0 or ?A = 0. Following a brief review of the…

Equilibrium pricing and ordering policies in a two-echelon supply chain in the presence of strategic customers.

PubMed

Sadjadi, Seyed J; Naeij, Jafar; Shavandi, Hasan; Makui, Ahmad

2016-06-07

This paper studying the impact of strategic customer behavior on decentralized supply chain gains and decisions, which includes a supplier, and a monopoly firm as a retailer who sells a single product over a finite two periods of selling season. We consider three types of customers: myopic, strategic and low-value customers. The problem is formulated as a bi-level game where at the second level (e.g. horizontal game), the retailer determines his/her equilibrium pricing strategy in a non-cooperative simultaneous general game with strategic customers who choose equilibrium purchasing strategy to maximize their expected surplus. At the first level (e.g. vertical game), the supplier competes with the retailer as leader and follower in the Stackelberg game. They set the wholesale price and initial stocking capacity to maximize their profits. Finally, a numerical study is presented to demonstrate the impacts of strategic behavior on supply chain gain and decisions; subsequently the effects of market parameters on decision variables and total profitability of supply chain's members is studied through a sensitivity analysis.

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.

Macro-economic assessment of flood risk in Italy under current and future climate

NASA Astrophysics Data System (ADS)

Carrera, Lorenzo; Koks, Elco; Mysiak, Jaroslav; Aerts, Jeroen; Standardi, Gabriele

2014-05-01

This paper explores an integrated methodology for assessing direct and indirect costs of fluvial flooding to estimate current and future fluvial flood risk in Italy. Our methodology combines a Geographic Information System spatial approach, with a general economic equilibrium approach using a downscaled modified version of a Computable General Equilibrium model at NUTS2 scale. Given the level of uncertainty in the behavior of disaster-affected economies, the simulation considers a wide range of business recovery periods. We calculate expected annual losses for each NUTS2 region, and exceedence probability curves to determine probable maximum losses. Given a certain acceptable level of risk, we describe the conditions of flood protection and business recovery periods under which losses are contained within this limit. Because of the difference between direct costs, which are an overestimation of stock losses, and indirect costs, which represent the macro-economic effects, our results have different policy meanings. While the former is relevant for post-disaster recovery, the latter is more relevant for public policy issues, particularly for cost-benefit analysis and resilience assessment.

Equilibrium Distribution Functions: Another Look.

ERIC Educational Resources Information Center

Waite, Boyd A.

1986-01-01

Discusses equilibrium distribution functions and provides an alternative "derivation" that allows the student, with the help of a computer, to gain intuitive insight as to the nature of distributions in general and the precise nature of the dominance of the Boltzmann distribution. (JN)

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

PubMed

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

2014-05-01

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

A general nuclear magnetic resonance analysis of hetero-association of aromatic molecules in aqueous solution

NASA Astrophysics Data System (ADS)

Veselkov, Alexei N.; Evstigneev, Maxim P.; Veselkov, Dennis A.; Davies, David B.

2001-08-01

A general nuclear magnetic resonance analysis of a statistical-thermodynamical model of hetero-association of aromatic molecules in solution has been developed to take "edge effects" into consideration, i.e., the dependence of proton chemical shifts on the position of the molecule situated inside or at the edge of the aggregate. This generalized approach is compared with a previously published model, where an average contribution to proton shielding is considered irrespective of the position of the molecule in the stack. Association parameters have been determined from experimental concentration and temperature dependences of 500 MHz proton chemical shifts of the hetero-association of the acridine dye, proflavine, and the phenanthridinium dye, ethidium bromide, in aqueous solution. Differences in the parameters in the range 10%-30% calculated using the basic and generalized approaches have been found to depend substantially on the magnitude of the equilibrium hetero-association constant Khet—the larger the value of Khet, the higher the discrepancy between the two methods.

Three dimensional PNS solutions of hypersonic internal flows with equilibrium chemistry

NASA Technical Reports Server (NTRS)

Liou, May-Fun

1989-01-01

An implicit procedure for solving parabolized Navier-Stokes equations under the assumption of a general equation of state for a gas in chemical equilibrium is given. A general and consistent approach for the evaluation of Jacobian matrices in the implicit operator avoids the use of unnecessary auxiliary quantities and approximations, and leads to a simple expression. Applications to two- and three-dimensional flow problems show efficiency in computer time and economy in storage.

Perturbative Out of Equilibrium Quantum Field Theory beyond the Gradient Approximation and Generalized Boltzmann Equation

NASA Astrophysics Data System (ADS)

Ozaki, H.

2004-01-01

Using the closed-time-path formalism, we construct perturbative frameworks, in terms of quasiparticle picture, for studying quasiuniform relativistic quantum field systems near equilibrium and non-equilibrium quasistationary systems. We employ the derivative expansion and take in up to the second-order term, i.e., one-order higher than the gradient approximation. After constructing self-energy resummed propagator, we formulated two kinds of mutually equivalent perturbative frameworks: The first one is formulated on the basis of the ``bare'' number density function, and the second one is formulated on the basis of ``physical'' number density function. In the course of construction of the second framework, the generalized Boltzmann equations directly come out, which describe the evolution of the system.

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

NASA Astrophysics Data System (ADS)

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

2018-07-01

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

Stock markets as Minority Games: cognitive heterogeneity and equilibrium emergence

NASA Astrophysics Data System (ADS)

Brandouy, O.

2005-04-01

Standard finance theory generally assumes homogeneous agents relatively to their preferences, heuristics and investment strategies. We propose to study, in an agent-based simulation, the emergence of equilibrium under various heterogeneous conditions. Market interaction is stylized with the Minority Game representation. It is shown that inductive rational equilibrium emerges even though agents do not share the same representations of the value. This may lead to consider again the roots of EMH and REH.

Unique equilibrium states for Bonatti–Viana diffeomorphisms

NASA Astrophysics Data System (ADS)

Climenhaga, Vaughn; Fisher, Todd; Thompson, Daniel J.

2018-06-01

We show that the robustly transitive diffeomorphisms constructed by Bonatti and Viana have unique equilibrium states for natural classes of potentials. In particular, we characterize the SRB measure as the unique equilibrium state for a suitable geometric potential. The techniques developed are applicable to a wide class of DA diffeomorphisms, and persist under C 1 perturbations of the map. These results are an application of general machinery developed by the first and last named authors.

Computations of ideal and real gas high altitude plume flows

NASA Technical Reports Server (NTRS)

Feiereisen, William J.; Venkatapathy, Ethiraj

1988-01-01

In the present work, complete flow fields around generic space vehicles in supersonic and hypersonic flight regimes are studied numerically. Numerical simulation is performed with a flux-split, time asymptotic viscous flow solver that incorporates a generalized equilibrium chemistry model. Solutions to generic problems at various altitude and flight conditions show the complexity of the flow, the equilibrium chemical dissociation and its effect on the overall flow field. Viscous ideal gas solutions are compared against equilibrium gas solutions to illustrate the effect of equilibrium chemistry. Improved solution accuracy is achieved through adaptive grid refinement.

The linear stability of the post-Newtonian triangular equilibrium in the three-body problem

NASA Astrophysics Data System (ADS)

Yamada, Kei; Tsuchiya, Takuya

2017-12-01

Continuing a work initiated in an earlier publication (Yamada et al. in Phys Rev D 91:124016, 2015), we reexamine the linear stability of the triangular solution in the relativistic three-body problem for general masses by the standard linear algebraic analysis. In this paper, we start with the Einstein-Infeld-Hoffmann form of equations of motion for N-body systems in the uniformly rotating frame. As an extension of the previous work, we consider general perturbations to the equilibrium, i.e., we take account of perturbations orthogonal to the orbital plane, as well as perturbations lying on it. It is found that the orthogonal perturbations depend on each other by the first post-Newtonian (1PN) three-body interactions, though these are independent of the lying ones likewise the Newtonian case. We also show that the orthogonal perturbations do not affect the condition of stability. This is because these do not grow with time, but always precess with two frequency modes, namely, the same with the orbital frequency and the slightly different one due to the 1PN effect. The condition of stability, which is identical to that obtained by the previous work (Yamada et al. 2015) and is valid for the general perturbations, is obtained from the lying perturbations.

CFD analysis of laboratory scale phase equilibrium cell operation

NASA Astrophysics Data System (ADS)

Jama, Mohamed Ali; Nikiforow, Kaj; Qureshi, Muhammad Saad; Alopaeus, Ville

2017-10-01

For the modeling of multiphase chemical reactors or separation processes, it is essential to predict accurately chemical equilibrium data, such as vapor-liquid or liquid-liquid equilibria [M. Šoóš et al., Chem. Eng. Process.: Process Intensif. 42(4), 273-284 (2003)]. The instruments used in these experiments are typically designed based on previous experiences, and their operation verified based on known equilibria of standard components. However, mass transfer limitations with different chemical systems may be very different, potentially falsifying the measured equilibrium compositions. In this work, computational fluid dynamics is utilized to design and analyze laboratory scale experimental gas-liquid equilibrium cell for the first time to augment the traditional analysis based on plug flow assumption. Two-phase dilutor cell, used for measuring limiting activity coefficients at infinite dilution, is used as a test case for the analysis. The Lagrangian discrete model is used to track each bubble and to study the residence time distribution of the carrier gas bubbles in the dilutor cell. This analysis is necessary to assess whether the gas leaving the cell is in equilibrium with the liquid, as required in traditional analysis of such apparatus. Mass transfer for six different bio-oil compounds is calculated to determine the approach equilibrium concentration. Also, residence times assuming plug flow and ideal mixing are used as reference cases to evaluate the influence of mixing on the approach to equilibrium in the dilutor. Results show that the model can be used to predict the dilutor operating conditions for which each of the studied gas-liquid systems reaches equilibrium.

CFD analysis of laboratory scale phase equilibrium cell operation.

PubMed

Jama, Mohamed Ali; Nikiforow, Kaj; Qureshi, Muhammad Saad; Alopaeus, Ville

2017-10-01

For the modeling of multiphase chemical reactors or separation processes, it is essential to predict accurately chemical equilibrium data, such as vapor-liquid or liquid-liquid equilibria [M. Šoóš et al., Chem. Eng. Process Intensif. 42(4), 273-284 (2003)]. The instruments used in these experiments are typically designed based on previous experiences, and their operation verified based on known equilibria of standard components. However, mass transfer limitations with different chemical systems may be very different, potentially falsifying the measured equilibrium compositions. In this work, computational fluid dynamics is utilized to design and analyze laboratory scale experimental gas-liquid equilibrium cell for the first time to augment the traditional analysis based on plug flow assumption. Two-phase dilutor cell, used for measuring limiting activity coefficients at infinite dilution, is used as a test case for the analysis. The Lagrangian discrete model is used to track each bubble and to study the residence time distribution of the carrier gas bubbles in the dilutor cell. This analysis is necessary to assess whether the gas leaving the cell is in equilibrium with the liquid, as required in traditional analysis of such apparatus. Mass transfer for six different bio-oil compounds is calculated to determine the approach equilibrium concentration. Also, residence times assuming plug flow and ideal mixing are used as reference cases to evaluate the influence of mixing on the approach to equilibrium in the dilutor. Results show that the model can be used to predict the dilutor operating conditions for which each of the studied gas-liquid systems reaches equilibrium.

A study of reacting free and ducted hydrogen/air jets

NASA Technical Reports Server (NTRS)

Beach, H. L., Jr.

1975-01-01

The mixing and reaction of a supersonic jet of hydrogen in coaxial free and ducted high temperature test gases were investigated. The importance of chemical kinetics on computed results, and the utilization of free-jet theoretical approaches to compute enclosed flow fields were studied. Measured pitot pressure profiles were correlated by use of a parabolic mixing analysis employing an eddy viscosity model. All computations, including free, ducted, reacting, and nonreacting cases, use the same value of the empirical constant in the viscosity model. Equilibrium and finite rate chemistry models were utilized. The finite rate assumption allowed prediction of observed ignition delay, but the equilibrium model gave the best correlations downstream from the ignition location. Ducted calculations were made with finite rate chemistry; correlations were, in general, as good as the free-jet results until problems with the boundary conditions were encountered.

Recommendations for numerical solution of reinforced-panel and fuselage-ring problems

NASA Technical Reports Server (NTRS)

Hoff, N J; Libby, Paul A

1949-01-01

Procedures are recommended for solving the equations of equilibrium of reinforced panels and isolated fuselage rings as represented by the external loads and the operations table established according to Southwell's method. From the solution of these equations the stress distribution can be easily determined. The method of systematic relaxations, the matrix-calculus method, and several other methods applicable in special cases are discussed. Definite recommendations are made for obtaining the solution of reinforced-panel problems which are generally designated as shear lag problems. The procedures recommended are demonstrated in the analysis of a number of panels. In the case of fuselage rings it is not possible to make definite recommendations for the solution of the equilibrium equations for all rings and loadings. However, suggestions based on the latest experience are made and demonstrated on several rings.

Turning Passive Brownian Motion Into Active Motion

NASA Astrophysics Data System (ADS)

Sevilla, Francisco J.; VáSquez-Arzola, Alejandro; Puga-Cital, Enrique

We consider out-of-equilibrium phenomena, specifically, the pattern of motion of active particles. These particles absorb energy from the environment and transform it into self-locomotion, generally, through complex mechanisms. Though the out-of-equilibrium nature of on the motion of these systems is well recognized, is generally difficult to pinpoint how far from equilibrium these systems are. In this work we elucidate the out-of-equilibrium nature of non-interacting, trapped, active particles, whose pattern of motion is described by a run-and-tumble dynamics. We show that the stationary distributions of these run-and-tumble particles, moving under the effects of an external potential, is equivalent to the stationary distribution of non-interacting, passive Brownian particles moving in the same potential but in an inhomogeneous source of heat. The interest in this topic has recently regrown due to the experimental possibility to design man-made active particles that emulate the ones that exist in the biological realm. F.J.S kindly acknowledges support from Grant UNAM-DGAPA-PAPIIT-IN113114.

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.

Sedimentation dynamics and equilibrium profiles in multicomponent mixtures of colloidal particles.

PubMed

Spruijt, E; Biesheuvel, P M

2014-02-19

In this paper we give a general theoretical framework that describes the sedimentation of multicomponent mixtures of particles with sizes ranging from molecules to macroscopic bodies. Both equilibrium sedimentation profiles and the dynamic process of settling, or its converse, creaming, are modeled. Equilibrium profiles are found to be in perfect agreement with experiments. Our model reconciles two apparently contradicting points of view about buoyancy, thereby resolving a long-lived paradox about the correct choice of the buoyant density. On the one hand, the buoyancy force follows necessarily from the suspension density, as it relates to the hydrostatic pressure gradient. On the other hand, sedimentation profiles of colloidal suspensions can be calculated directly using the fluid density as apparent buoyant density in colloidal systems in sedimentation-diffusion equilibrium (SDE) as a result of balancing gravitational and thermodynamic forces. Surprisingly, this balance also holds in multicomponent mixtures. This analysis resolves the ongoing debate of the correct choice of buoyant density (fluid or suspension): both approaches can be used in their own domain. We present calculations of equilibrium sedimentation profiles and dynamic sedimentation that show the consequences of these insights. In bidisperse mixtures of colloids, particles with a lower mass density than the homogeneous suspension will first cream and then settle, whereas particles with a suspension-matched mass density form transient, bimodal particle distributions during sedimentation, which disappear when equilibrium is reached. In all these cases, the centers of the distributions of the particles with the lowest mass density of the two, regardless of their actual mass, will be located in equilibrium above the so-called isopycnic point, a natural consequence of their hard-sphere interactions. We include these interactions using the Boublik-Mansoori-Carnahan-Starling-Leland (BMCSL) equation of state. Finally, we demonstrate that our model is not limited to hard spheres, by extending it to charged spherical particles, and to dumbbells, trimers and short chains of connected beads.

MM/PBSA analysis of molecular dynamics simulations of bovine beta-lactoglobulin: free energy gradients in conformational transitions?

PubMed

Fogolari, Federico; Moroni, Elisabetta; Wojciechowski, Marcin; Baginski, Maciej; Ragona, Laura; Molinari, Henriette

2005-04-01

The pH-driven opening and closure of beta-lactoglobulin EF loop, acting as a lid and closing the internal cavity of the protein, has been studied by molecular dynamics (MD) simulations and free energy calculations based on molecular mechanics/Poisson-Boltzmann (PB) solvent-accessible surface area (MM/PBSA) methodology. The forms above and below the transition pH differ presumably only in the protonation state of residue Glu89. MM/PBSA calculations are able to reproduce qualitatively the thermodynamics of the transition. The analysis of MD simulations using a combination of MM/PBSA methodology and the colony energy approach is able to highlight the driving forces implied in the transition. The analysis suggests that global rearrangements take place before the equilibrium local conformation is reached. This conclusion may bear general relevance to conformational transitions in all lipocalins and proteins in general. (c) 2005 Wiley-Liss, Inc.

Some properties of correlations of quantum lattice systems in thermal equilibrium

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

Fröhlich, Jürg, E-mail: juerg@phys.ethz.ch; Ueltschi, Daniel, E-mail: daniel@ueltschi.org

Simple proofs of uniqueness of the thermodynamic limit of KMS states and of the decay of equilibrium correlations are presented for a large class of quantum lattice systems at high temperatures. New quantum correlation inequalities for general Heisenberg models are described. Finally, a simplified derivation of a general result on power-law decay of correlations in 2D quantum lattice systems with continuous symmetries is given, extending results of McBryan and Spencer for the 2D classical XY model.

Rotating charged black holes accelerated by an electric field

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

Bicak, Jiri; Kofron, David; Max Planck Institute for Gravitational Physics, Albert Einstein Institute, Am Muehlenberg 1, D-14476 Golm

The Ernst method of removing nodal singularities from the charged C-metric representing a uniformly accelerated black hole with mass m, charge q and acceleration A by 'adding' an electric field E is generalized. Utilizing the new form of the C-metric found recently, Ernst's simple 'equilibrium condition' mA=qE valid for small accelerations is generalized for arbitrary A. The nodal singularity is removed also in the case of accelerating and rotating charged black holes, and the corresponding equilibrium condition is determined.

Global stability results for a generalized Lotka-Volterra system with distributed delays. Applications to predator-prey and to epidemic systems.

PubMed

Beretta, E; Capasso, V; Rinaldi, F

1988-01-01

The paper contains an extension of the general ODE system proposed in previous papers by the same authors, to include distributed time delays in the interaction terms. The new system describes a large class of Lotka-Volterra like population models and epidemic models with continuous time delays. Sufficient conditions for the boundedness of solutions and for the global asymptotic stability of nontrivial equilibrium solutions are given. A detailed analysis of the epidemic system is given with respect to the conditions for global stability. For a relevant subclass of these systems an existence criterion for steady states is also given.

GENERIC Integrators: Structure Preserving Time Integration for Thermodynamic Systems

NASA Astrophysics Data System (ADS)

Öttinger, Hans Christian

2018-04-01

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

Energy shift and Casimir-Polder force for an atom out of thermal equilibrium near a dielectric substrate

NASA Astrophysics Data System (ADS)

Zhou, Wenting; Yu, Hongwei

2014-09-01

We study the energy shift and the Casimir-Polder force of an atom out of thermal equilibrium near the surface of a dielectric substrate. We first generalize, adopting the local source hypothesis, the formalism proposed by Dalibard, Dupont-Roc, and Cohen-Tannoudji [J. Phys. (Paris) 43, 1617 (1982), 10.1051/jphys:0198200430110161700; J. Phys. (Paris) 45, 637 (1984), 10.1051/jphys:01984004504063700], which separates the contributions of thermal fluctuations and radiation reaction to the energy shift and allows a distinct treatment of atoms in the ground and excited states, to the case out of thermal equilibrium, and then we use the generalized formalism to calculate the energy shift and the Casimir-Polder force of an isotropically polarizable neutral atom. We identify the effects of the thermal fluctuations that originate from the substrate and the environment and discuss in detail how the Casimir-Polder force out of thermal equilibrium behaves in three different distance regions in both the low-temperature limit and the high-temperature limit for both the ground-state and excited-state atoms, with special attention devoted to the distinctive features as opposed to thermal equilibrium. In particular, we recover the distinctive behavior of the atom-wall force out of thermal equilibrium at large distances in the low-temperature limit recently found in a different theoretical framework, and furthermore we give a concrete region where this behavior holds.

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

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

Dahms, Rainer N.

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

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

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

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

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

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

DOE PAGES

Dahms, Rainer N.

2016-04-26

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

Program Helps To Determine Chemical-Reaction Mechanisms

NASA Technical Reports Server (NTRS)

Bittker, D. A.; Radhakrishnan, K.

1995-01-01

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

Droplets on liquid surfaces: Dual equilibrium states and their energy barrier

NASA Astrophysics Data System (ADS)

Shabani, Roxana; Kumar, Ranganathan; Cho, Hyoung J.

2013-05-01

Floating aqueous droplets were formed at oil-air interface, and two stable configurations of (i) non-coalescent droplet and (ii) cap/bead droplet were observed. General solutions for energy and force analysis were obtained for both configurations and were shown to be in good agreement with the experimental observations. The energy barrier obtained for transition from configuration (i) to configuration (ii) was correlated to the droplet release height and the probability of non-coalescent droplet formation.

Sedimentation equilibrium analysis of protein interactions with global implicit mass conservation constraints and systematic noise decomposition.

PubMed

Vistica, Jennifer; Dam, Julie; Balbo, Andrea; Yikilmaz, Emine; Mariuzza, Roy A; Rouault, Tracey A; Schuck, Peter

2004-03-15

Sedimentation equilibrium is a powerful tool for the characterization of protein self-association and heterogeneous protein interactions. Frequently, it is applied in a configuration with relatively long solution columns and with equilibrium profiles being acquired sequentially at several rotor speeds. The present study proposes computational tools, implemented in the software SEDPHAT, for the global analysis of equilibrium data at multiple rotor speeds with multiple concentrations and multiple optical detection methods. The detailed global modeling of such equilibrium data can be a nontrivial computational problem. It was shown previously that mass conservation constraints can significantly improve and extend the analysis of heterogeneous protein interactions. Here, a method for using conservation of mass constraints for the macromolecular redistribution is proposed in which the effective loading concentrations are calculated from the sedimentation equilibrium profiles. The approach is similar to that described by Roark (Biophys. Chem. 5 (1976) 185-196), but its utility is extended by determining the bottom position of the solution columns from the macromolecular redistribution. For analyzing heterogeneous associations at multiple protein concentrations, additional constraints that relate the effective loading concentrations of the different components or their molar ratio in the global analysis are introduced. Equilibrium profiles at multiple rotor speeds also permit the algebraic determination of radial-dependent baseline profiles, which can govern interference optical ultracentrifugation data, but usually also occur, to a smaller extent, in absorbance optical data. Finally, the global analysis of equilibrium profiles at multiple rotor speeds with implicit mass conservation and computation of the bottom of the solution column provides an unbiased scale for determining molar mass distributions of noninteracting species. The properties of these tools are studied with theoretical and experimental data sets.

Equilibrium Solutions of the Logarithmic Hamiltonian Leapfrog for the N-body Problem

NASA Astrophysics Data System (ADS)

Minesaki, Yukitaka

2018-04-01

We prove that a second-order logarithmic Hamiltonian leapfrog for the classical general N-body problem (CGNBP) designed by Mikkola and Tanikawa and some higher-order logarithmic Hamiltonian methods based on symmetric multicompositions of the logarithmic algorithm exactly reproduce the orbits of elliptic relative equilibrium solutions in the original CGNBP. These methods are explicit symplectic methods. Before this proof, only some implicit discrete-time CGNBPs proposed by Minesaki had been analytically shown to trace the orbits of elliptic relative equilibrium solutions. The proof is therefore the first existence proof for explicit symplectic methods. Such logarithmic Hamiltonian methods with a variable time step can also precisely retain periodic orbits in the classical general three-body problem, which generic numerical methods with a constant time step cannot do.

Global asymptotic stability to a generalized Cohen-Grossberg BAM neural networks of neutral type delays.

PubMed

Zhang, Zhengqiu; Liu, Wenbin; Zhou, Dongming

2012-01-01

In this paper, we first discuss the existence of a unique equilibrium point of a generalized Cohen-Grossberg BAM neural networks of neutral type delays by means of the Homeomorphism theory and inequality technique. Then, by applying the existence result of an equilibrium point and constructing a Lyapunov functional, we study the global asymptotic stability of the equilibrium solution to the above Cohen-Grossberg BAM neural networks of neutral type. In our results, the hypothesis for boundedness in the existing paper, which discussed Cohen-Grossberg neural networks of neutral type on the activation functions, are removed. Finally, we give an example to demonstrate the validity of our global asymptotic stability result for the above neural networks. Copyright © 2011 Elsevier Ltd. All rights reserved.

Characterization of Weak Convergence of Probability-Valued Solutions of General One-Dimensional Kinetic Equations

NASA Astrophysics Data System (ADS)

Perversi, Eleonora; Regazzini, Eugenio

2015-05-01

For a general inelastic Kac-like equation recently proposed, this paper studies the long-time behaviour of its probability-valued solution. In particular, the paper provides necessary and sufficient conditions for the initial datum in order that the corresponding solution converges to equilibrium. The proofs rest on the general CLT for independent summands applied to a suitable Skorokhod representation of the original solution evaluated at an increasing and divergent sequence of times. It turns out that, roughly speaking, the initial datum must belong to the standard domain of attraction of a stable law, while the equilibrium is presentable as a mixture of stable laws.

Relations between dissipated work and Rényi divergences in the generalized Gibbs ensemble

NASA Astrophysics Data System (ADS)

Wei, Bo-Bo

2018-04-01

In this work, we show that the dissipation in a many-body system under an arbitrary nonequilibrium process is related to the Rényi divergences between two states along the forward and reversed dynamics under a very general family of initial conditions. This relation generalizes the links between dissipated work and Rényi divergences to quantum systems with conserved quantities whose equilibrium state is described by the generalized Gibbs ensemble. The relation is applicable for quantum systems with conserved quantities and can be applied to protocols driving the system between integrable and chaotic regimes. We demonstrate our ideas by considering the one-dimensional transverse quantum Ising model and the Jaynes-Cummings model which are driven out of equilibrium.

Teaching Chemical Equilibrium with the Jigsaw Technique

ERIC Educational Resources Information Center

Doymus, Kemal

2008-01-01

This study investigates the effect of cooperative learning (jigsaw) versus individual learning methods on students' understanding of chemical equilibrium in a first-year general chemistry course. This study was carried out in two different classes in the department of primary science education during the 2005-2006 academic year. One of the classes…

Understanding Thermal Equilibrium through Activities

ERIC Educational Resources Information Center

Pathare, Shirish; Huli, Saurabhee; Nachane, Madhura; Ladage, Savita; Pradhan, Hemachandra

2015-01-01

Thermal equilibrium is a basic concept in thermodynamics. In India, this concept is generally introduced at the first year of undergraduate education in physics and chemistry. In our earlier studies (Pathare and Pradhan 2011 "Proc. episteme-4 Int. Conf. to Review Research on Science Technology and Mathematics Education" pp 169-72) we…

Strategies Reported Used by Instructors to Address Student Alternate Conceptions in Chemical Equilibrium

ERIC Educational Resources Information Center

Piquette, Jeff S.; Heikkinen, Henry W.

2005-01-01

This study explores general-chemistry instructors' awareness of and ability to identify and address common student learning obstacles in chemical equilibrium. Reported instructor strategies directed at remediating student alternate conceptions were investigated and compared with successful, literature-based conceptual change methods. Fifty-two…

Education Policy and Intergenerational Transfers in Equilibrium. NBER Working Paper No. 18782

ERIC Educational Resources Information Center

Abbott, Brant; Gallipoli, Giovanni; Meghir, Costas; Violante, Giovanni L.

2013-01-01

This paper compares partial and general equilibrium effects of alternative financial aid policies intended to promote college participation. We build an overlapping generations life-cycle, heterogeneous-agent, incomplete-markets model with education, labor supply, and consumption/saving decisions. Altruistic parents make inter vivos transfers to…

Integral Equation for the Equilibrium State of Colliding Electron Beams

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

Warnock, Robert L.

2002-11-11

We study a nonlinear integral equation for the equilibrium phase distribution of stored colliding electron beams. It is analogous to the Haissinski equation, being derived from Vlasov-Fokker-Planck theory, but is quite different in form. We prove existence of a unique solution, thus the existence of a unique equilibrium state, for sufficiently small current. This is done for the Chao-Ruth model of the beam-beam interaction in one degree of freedom. We expect no difficulty in generalizing the argument to more realistic models.

One-dimensional Vlasov-Maxwell equilibrium for the force-free Harris sheet.

PubMed

Harrison, Michael G; Neukirch, Thomas

2009-04-03

In this Letter, the first nonlinear force-free Vlasov-Maxwell equilibrium is presented. One component of the equilibrium magnetic field has the same spatial structure as the Harris sheet, but whereas the Harris sheet is kept in force balance by pressure gradients, in the force-free solution presented here force balance is maintained by magnetic shear. Magnetic pressure, plasma pressure and plasma density are constant. The method used to find the equilibrium is based on the analogy of the one-dimensional Vlasov-Maxwell equilibrium problem to the motion of a pseudoparticle in a two-dimensional conservative potential. The force-free solution can be generalized to a complete family of equilibria that describe the transition between the purely pressure-balanced Harris sheet to the force-free Harris sheet.

Intermittent many-body dynamics at equilibrium

NASA Astrophysics Data System (ADS)

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

2017-06-01

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

Lopsidedness of Self-consistent Galaxies Caused by the External Field Effect of Clusters

NASA Astrophysics Data System (ADS)

Wu, Xufen; Wang, Yougang; Feix, Martin; Zhao, HongSheng

2017-08-01

Adopting Schwarzschild’s orbit-superposition technique, we construct a series of self-consistent galaxy models, embedded in the external field of galaxy clusters in the framework of Milgrom’s MOdified Newtonian Dynamics (MOND). These models represent relatively massive ellipticals with a Hernquist radial profile at various distances from the cluster center. Using N-body simulations, we perform a first analysis of these models and their evolution. We find that self-gravitating axisymmetric density models, even under a weak external field, lose their symmetry by instability and generally evolve to triaxial configurations. A kinematic analysis suggests that the instability originates from both box and nonclassified orbits with low angular momentum. We also consider a self-consistent isolated system that is then placed in a strong external field and allowed to evolve freely. This model, just like the corresponding equilibrium model in the same external field, eventually settles to a triaxial equilibrium as well, but has a higher velocity radial anisotropy and is rounder. The presence of an external field in the MOND universe generically predicts some lopsidedness of galaxy shapes.

Integrated Modeling of Time Evolving 3D Kinetic MHD Equilibria and NTV Torque

NASA Astrophysics Data System (ADS)

Logan, N. C.; Park, J.-K.; Grierson, B. A.; Haskey, S. R.; Nazikian, R.; Cui, L.; Smith, S. P.; Meneghini, O.

2016-10-01

New analysis tools and integrated modeling of plasma dynamics developed in the OMFIT framework are used to study kinetic MHD equilibria evolution on the transport time scale. The experimentally observed profile dynamics following the application of 3D error fields are described using a new OMFITprofiles workflow that directly addresses the need for rapid and comprehensive analysis of dynamic equilibria for next-step theory validation. The workflow treats all diagnostic data as fundamentally time dependent, provides physics-based manipulations such as ELM phase data selection, and is consistent across multiple machines - including DIII-D and NSTX-U. The seamless integration of tokamak data and simulation is demonstrated by using the self-consistent kinetic EFIT equilibria and profiles as input into 2D particle, momentum and energy transport calculations using TRANSP as well as 3D kinetic MHD equilibrium stability and neoclassical transport modeling using General Perturbed Equilibrium Code (GPEC). The result is a smooth kinetic stability and NTV torque evolution over transport time scales. Work supported by DE-AC02-09CH11466.

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

NASA Technical Reports Server (NTRS)

Levine, J. N.

1971-01-01

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

Numerical equilibrium analysis for structured consumer resource models.

PubMed

de Roos, A M; Diekmann, O; Getto, P; Kirkilionis, M A

2010-02-01

In this paper, we present methods for a numerical equilibrium and stability analysis for models of a size structured population competing for an unstructured resource. We concentrate on cases where two model parameters are free, and thus existence boundaries for equilibria and stability boundaries can be defined in the (two-parameter) plane. We numerically trace these implicitly defined curves using alternatingly tangent prediction and Newton correction. Evaluation of the maps defining the curves involves integration over individual size and individual survival probability (and their derivatives) as functions of individual age. Such ingredients are often defined as solutions of ODE, i.e., in general only implicitly. In our case, the right-hand sides of these ODE feature discontinuities that are caused by an abrupt change of behavior at the size where juveniles are assumed to turn adult. So, we combine the numerical solution of these ODE with curve tracing methods. We have implemented the algorithms for "Daphnia consuming algae" models in C-code. The results obtained by way of this implementation are shown in the form of graphs.

Uncertainty contribution on the density of liquids due to unknown sinker temperature in hydrostatic weighing apparatus

NASA Astrophysics Data System (ADS)

Schiebl, M.; Zelenka, Z.; Buchner, C.; Pohl, R.; Steindl, D.

2018-02-01

In this study, the influence of the unknown sinker temperature on the measured density of liquids is evaluated. Generally, due to the intrinsic temperature instability of the heat bath temperature controller, the system will never reach thermal equilibrium but instead will oscillate around a mean temperature. The sinker temperature follows this temperature oscillation with a certain time lag. Since the sinker temperature is not measured directly in a hydrostatic weighing apparatus, the temperature of the sinker, and thus in turn the volume of the sinker, is not known exactly. As a consequence, this leads to uncertainty in the value of the density of the liquid. From an analysis of the volume relaxation of the sinker immersed into a heat bath with time-dependent temperature characteristics, the heat transfer coefficient can be estimated, and thus a characteristic time constant for achieving quasi thermal equilibrium for a hydrostatic weighing apparatus is proposed. Additionally, from a theoretical analysis of the transient behavior of the sinker volume, the systematic deviation of the theoretical to the actual measured liquid density is calculated.

Lopsidedness of Self-consistent Galaxies Caused by the External Field Effect of Clusters

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

Wu, Xufen; Wang, Yougang; Feix, Martin

2017-08-01

Adopting Schwarzschild’s orbit-superposition technique, we construct a series of self-consistent galaxy models, embedded in the external field of galaxy clusters in the framework of Milgrom’s MOdified Newtonian Dynamics (MOND). These models represent relatively massive ellipticals with a Hernquist radial profile at various distances from the cluster center. Using N -body simulations, we perform a first analysis of these models and their evolution. We find that self-gravitating axisymmetric density models, even under a weak external field, lose their symmetry by instability and generally evolve to triaxial configurations. A kinematic analysis suggests that the instability originates from both box and nonclassified orbitsmore » with low angular momentum. We also consider a self-consistent isolated system that is then placed in a strong external field and allowed to evolve freely. This model, just like the corresponding equilibrium model in the same external field, eventually settles to a triaxial equilibrium as well, but has a higher velocity radial anisotropy and is rounder. The presence of an external field in the MOND universe generically predicts some lopsidedness of galaxy shapes.« less

General Reynolds analogy on curved surfaces in hypersonic rarefied gas flows with non-equilibrium chemical reactions

NASA Astrophysics Data System (ADS)

Xingxing, Chen; Zhihui, Wang; Yongliang, Yu

2016-11-01

Hypersonic chemical non-equilibrium gas flows around blunt nosed bodies are studied in the present paper to investigate the Reynolds analogy relation on curved surfaces. With a momentum and energy transfer model being applied through boundary layers, influences of molecular dissociations and recombinations on skin frictions and heat fluxes are separately modeled. Expressions on the ratio of Cf / Ch (skin friction coefficient to heat flux) are presented along the surface of circular cylinders under the ideal dissociation gas model. The analysis indicates that molecular dissociations increase the linear distribution of Cf / Ch, but the nonlinear Reynolds analogy relation could ultimately be obtained in flows with larger Reynolds numbers and Mach numbers, where the decrease of wall heat flux by molecular recombinations signifies. The present modeling and analyses are also verified by the DSMC calculations on nitrogen gas flows.

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.

Relativistic compact stars with charged anisotropic matter

NASA Astrophysics Data System (ADS)

Maurya, S. K.; Banerjee, Ayan; Channuie, Phongpichit

2018-05-01

In this article, we perform a detailed theoretical analysis of new exact solutions with anisotropic fluid distribution of matter for compact objects subject to hydrostatic equilibrium. We present a family solution to the Einstein-Maxwell equations describing a spherically symmetric, static distribution of a fluid with pressure anisotropy. We implement an embedding class one condition to obtain a relation between the metric functions. We generalize the properties of a spherical star with hydrostatic equilibrium using the generalised Tolman-Oppenheimer-Volkoff (TOV) equation. We match the interior solution to an exterior Reissner-Nordström one, and study the energy conditions, speed of sound, and mass-radius relation of the star. We also show that the obtained solutions are compatible with observational data for the compact object Her X-1. Regarding our results, the physical behaviour of the present model may serve for the modeling of ultra compact objects.

Assessment of ALEGRA Computation for Magnetostatic Configurations

DOE PAGES

Grinfeld, Michael; Niederhaus, John Henry; Porwitzky, Andrew

2016-03-01

Here, a closed-form solution is described here for the equilibrium configurations of the magnetic field in a simple heterogeneous domain. This problem and its solution are used for rigorous assessment of the accuracy of the ALEGRA code in the quasistatic limit. By the equilibrium configuration we understand the static condition, or the stationary states without macroscopic current. The analysis includes quite a general class of 2D solutions for which a linear isotropic metallic matrix is placed inside a stationary magnetic field approaching a constant value H i° at infinity. The process of evolution of the magnetic fields inside and outsidemore » the inclusion and the parameters for which the quasi-static approach provides for self-consistent results is also explored. Lastly, it is demonstrated that under spatial mesh refinement, ALEGRA converges to the analytic solution for the interior of the inclusion at the expected rate, for both body-fitted and regular rectangular meshes.« less

Postbuckling behavior of axially compressed graphite-epoxy cylindrical panels with circular holes

NASA Technical Reports Server (NTRS)

Knight, N. F., Jr.; Starnes, J. H., Jr.

1984-01-01

The results of an experimental and analytical study of the effects of circular holes on the postbuckling behavior of graphite-epoxy cylindrical panels loaded in axial compression are presented. The STAGSC-1 general shell analysis computer code is used to determine the buckling and postbuckling response of the panels. The loaded, curved ends of the specimens were clamped by fixtures and the unloaded, straight edges were simply supported by knife-edge restraints. The panels are loaded by uniform end shortening to several times the end shortening at buckling. The unstable equilibrium path of the postbuckling response is obtained analytically by using a method based on controlling an equilibrium-path-arc-length parameter instead of the traditional load parameter. The effects of hole diameter, panel radius, and panel thickness on postbuckling response are considered in the study. Experimental results are compared with the analytical results and the failure characteristics of the graphite-epoxy panels are described.

Structural design using equilibrium programming formulations

NASA Technical Reports Server (NTRS)

Scotti, Stephen J.

1995-01-01

Solutions to increasingly larger structural optimization problems are desired. However, computational resources are strained to meet this need. New methods will be required to solve increasingly larger problems. The present approaches to solving large-scale problems involve approximations for the constraints of structural optimization problems and/or decomposition of the problem into multiple subproblems that can be solved in parallel. An area of game theory, equilibrium programming (also known as noncooperative game theory), can be used to unify these existing approaches from a theoretical point of view (considering the existence and optimality of solutions), and be used as a framework for the development of new methods for solving large-scale optimization problems. Equilibrium programming theory is described, and existing design techniques such as fully stressed design and constraint approximations are shown to fit within its framework. Two new structural design formulations are also derived. The first new formulation is another approximation technique which is a general updating scheme for the sensitivity derivatives of design constraints. The second new formulation uses a substructure-based decomposition of the structure for analysis and sensitivity calculations. Significant computational benefits of the new formulations compared with a conventional method are demonstrated.

Effect of resonant magnetic perturbations on microturbulence in DIII-D pedestal

DOE PAGES

Holod, I.; Lin, Z.; Taimourzadeh, S.; ...

2016-10-03

Vacuum resonant magnetic perturbations (RMP) applied to otherwise axisymmetric tokamak plasmas produce in general a combination of non-resonant effects that preserve closed flux surfaces (kink response) and resonant effects that introduce magnetic islands and/or stochasticity (tearing response). The effect of the plasma kink response on the linear stability and nonlinear transport of edge turbulence is studied using the gyrokinetic toroidal code GTC for a DIII-D plasma with applied n = 2 vacuum RMP. GTC simulations use the 3D equilibrium of DIII-D discharge 158103 (Nazikian et al 2015 Phys. Rev. Lett. 114 105002), which is provided by nonlinear ideal MHD VMECmore » equilibrium solver in order to include the effect of the plasma kink response to the external field but to exclude island formation at rational surfaces. Analysis using the GTC simulation results reveal no increase of growth rates for the electrostatic drift wave instability and for the electromagnetic kinetic-ballooning mode in the presence of the plasma kink response to the RMP. Moreover, nonlinear electrostatic simulations show that the effect of the 3D equilibrium on zonal flow damping is very weak and found to be insufficient to modify turbulent transport in the electrostatic turbulence.« less

Stochastic thermodynamics

NASA Astrophysics Data System (ADS)

Eichhorn, Ralf; Aurell, Erik

2014-04-01

'Stochastic thermodynamics as a conceptual framework combines the stochastic energetics approach introduced a decade ago by Sekimoto [1] with the idea that entropy can consistently be assigned to a single fluctuating trajectory [2]'. This quote, taken from Udo Seifert's [3] 2008 review, nicely summarizes the basic ideas behind stochastic thermodynamics: for small systems, driven by external forces and in contact with a heat bath at a well-defined temperature, stochastic energetics [4] defines the exchanged work and heat along a single fluctuating trajectory and connects them to changes in the internal (system) energy by an energy balance analogous to the first law of thermodynamics. Additionally, providing a consistent definition of trajectory-wise entropy production gives rise to second-law-like relations and forms the basis for a 'stochastic thermodynamics' along individual fluctuating trajectories. In order to construct meaningful concepts of work, heat and entropy production for single trajectories, their definitions are based on the stochastic equations of motion modeling the physical system of interest. Because of this, they are valid even for systems that are prevented from equilibrating with the thermal environment by external driving forces (or other sources of non-equilibrium). In that way, the central notions of equilibrium thermodynamics, such as heat, work and entropy, are consistently extended to the non-equilibrium realm. In the (non-equilibrium) ensemble, the trajectory-wise quantities acquire distributions. General statements derived within stochastic thermodynamics typically refer to properties of these distributions, and are valid in the non-equilibrium regime even beyond the linear response. The extension of statistical mechanics and of exact thermodynamic statements to the non-equilibrium realm has been discussed from the early days of statistical mechanics more than 100 years ago. This debate culminated in the development of linear response theory for small deviations from equilibrium, in which a general framework is constructed from the analysis of non-equilibrium states close to equilibrium. In a next step, Prigogine and others developed linear irreversible thermodynamics, which establishes relations between transport coefficients and entropy production on a phenomenological level in terms of thermodynamic forces and fluxes. However, beyond the realm of linear response no general theoretical results were available for quite a long time. This situation has changed drastically over the last 20 years with the development of stochastic thermodynamics, revealing that the range of validity of thermodynamic statements can indeed be extended deep into the non-equilibrium regime. Early developments in that direction trace back to the observations of symmetry relations between the probabilities for entropy production and entropy annihilation in non-equilibrium steady states [5-8] (nowadays categorized in the class of so-called detailed fluctuation theorems), and the derivations of the Bochkov-Kuzovlev [9, 10] and Jarzynski relations [11] (which are now classified as so-called integral fluctuation theorems). Apart from its fundamental theoretical interest, the developments in stochastic thermodynamics have experienced an additional boost from the recent experimental progress in fabricating, manipulating, controlling and observing systems on the micro- and nano-scale. These advances are not only of formidable use for probing and monitoring biological processes on the cellular, sub-cellular and molecular level, but even include the realization of a microscopic thermodynamic heat engine [12] or the experimental verification of Landauer's principle in a colloidal system [13]. The scientific program Stochastic Thermodynamics held between 4 and 15 March 2013, and hosted by The Nordic Institute for Theoretical Physics (Nordita), was attended by more than 50 scientists from the Nordic countries and elsewhere, amongst them many leading experts in the field. During the program, the most recent developments, open questions and new ideas in stochastic thermodynamics were presented and discussed. From the talks and debates, the notion of information in stochastic thermodynamics, the fundamental properties of entropy production (rate) in non-equilibrium, the efficiency of small thermodynamic machines and the characteristics of optimal protocols for the applied (cyclic) forces were crystallizing as main themes. Surprisingly, the long-studied adiabatic piston, its peculiarities and its relation to stochastic thermodynamics were also the subject of intense discussions. The comment on the Nordita program Stochastic Thermodynamics published in this issue of Physica Scripta exploits the Jarzynski relation for determining free energy differences in the adiabatic piston. This scientific program and the contribution presented here were made possible by the financial and administrative support of The Nordic Institute for Theoretical Physics.

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

Miloshevich, George; Lingam, Manasvi; Morrison, Philip J.

Recent progress regarding the noncanonical Hamiltonian formulation of extended magnetohydrodynamics (XMHD), a model with Hall drift and electron inertia, is summarized. The advantages of the Hamiltonian approach are invoked to study some general properties of XMHD turbulence, and to compare them against their ideal MHD counterparts. For instance, the helicity flux transfer rates for XMHD are computed, and Liouville's theorem for this model is also verified. The latter is used, in conjunction with the absolute equilibrium states, to arrive at the spectra for the invariants, and to determine the direction of the cascades, e.g., generalizations of the well-known ideal MHDmore » inverse cascade of magnetic helicity. After a similar analysis is conducted for XMHD by inspecting second order structure functions and absolute equilibrium states, a couple of interesting results emerge. When cross helicity is taken to be ignorable, the inverse cascade of injected magnetic helicity also occurs in the Hall MHD range-this is shown to be consistent with previous results in the literature. In contrast, in the inertial MHD range, viz at scales smaller than the electron skin depth, all spectral quantities are expected to undergo direct cascading. Finally, the consequences and relevance of our results in space and astrophysical plasmas are also briefly discussed.« less

Physical and Dynamic Properties of Sea Ice in the Polar Oceans

DTIC Science & Technology

1991-09-01

varies from zeroduring wintermonths oftotal darkness to about 300 -4001 W m-2 around the summer solstice when the sun is J A M J J A S 0 N J continuously...of the inherent containing blocks 3 and 4 m thick, aircraft motion, analysis of the laser data has been When an ice sheet deforms under compression...whole should tend toward computer algorithm. isostatic equilibrium, so we might expect a general Studies using laser and submarine profiles have

The Adiabatic Piston and the Second Law of Thermodynamics

NASA Astrophysics Data System (ADS)

Crosignani, Bruno; Di Porto, Paolo; Conti, Claudio

2002-11-01

A detailed analysis of the adiabatic-piston problem reveals peculiar dynamical features that challenge the general belief that isolated systems necessarily reach a static equilibrium state. In particular, the fact that the piston behaves like a perpetuum mobile, i.e., it never stops but keeps wandering, undergoing sizable oscillations, around the position corresponding to maximum entropy, has remarkable implications on the entropy variations of the system and on the validity of the second law when dealing with systems of mesoscopic dimensions.

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.)

A Class of Solvable Stopping Games

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

Alvarez, Luis H. R.

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

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

NASA Astrophysics Data System (ADS)

Małolepsza, Edyta; Kim, Jaegil; Keyes, Tom

2015-05-01

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

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

DOE PAGES

Malolepsza, Edyta; Kim, Jaegil; Keyes, Tom

2015-04-28

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

IONIZATION EQUILIBRIUM TIMESCALES IN COLLISIONAL PLASMAS

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

Smith, Randall K.; Hughes, John P., E-mail: rsmith@cfa.harvard.ed, E-mail: jph@physics.rutgers.ed

2010-07-20

Astrophysical shocks or bursts from a photoionizing source can disturb the typical collisional plasma found in galactic interstellar media or the intergalactic medium. The spectrum emitted by this plasma contains diagnostics that have been used to determine the time since the disturbing event, although this determination becomes uncertain as the elements in the plasma return to ionization equilibrium. A general solution for the equilibrium timescale for each element arises from the elegant eigenvector method of solution to the problem of a non-equilibrium plasma described by Masai and Hughes and Helfand. In general, the ionization evolution of an element Z inmore » a constant electron temperature plasma is given by a coupled set of Z + 1 first-order differential equations. However, they can be recast as Z uncoupled first-order differential equations using an eigenvector basis for the system. The solution is then Z separate exponential functions, with the time constants given by the eigenvalues of the rate matrix. The smallest of these eigenvalues gives the scale of the slowest return to equilibrium independent of the initial conditions, while conversely the largest eigenvalue is the scale of the fastest change in the ion population. These results hold for an ionizing plasma, a recombining plasma, or even a plasma with random initial conditions, and will allow users of these diagnostics to determine directly if their best-fit result significantly limits the timescale since a disturbance or is so close to equilibrium as to include an arbitrarily long time.« less

On the LHC sensitivity for non-thermalised hidden sectors

NASA Astrophysics Data System (ADS)

Kahlhoefer, Felix

2018-04-01

We show under rather general assumptions that hidden sectors that never reach thermal equilibrium in the early Universe are also inaccessible for the LHC. In other words, any particle that can be produced at the LHC must either have been in thermal equilibrium with the Standard Model at some point or must be produced via the decays of another hidden sector particle that has been in thermal equilibrium. To reach this conclusion, we parametrise the cross section connecting the Standard Model to the hidden sector in a very general way and use methods from linear programming to calculate the largest possible number of LHC events compatible with the requirement of non-thermalisation. We find that even the HL-LHC cannot possibly produce more than a few events with energy above 10 GeV involving states from a non-thermalised hidden sector.

Connecting Solubility, Equilibrium, and Periodicity in a Green, Inquiry Experiment for the General Chemistry Laboratory

ERIC Educational Resources Information Center

Cacciatore, Kristen L.; Amado, Jose; Evans, Jason J.; Sevian, Hannah

2008-01-01

We present a novel first-year chemistry laboratory experiment that connects solubility, equilibrium, and chemical periodicity concepts. It employs a unique format that asks students to replicate experiments described in different sample lab reports, each lacking some essential information, rather than follow a scripted procedure. This structure is…

Equilibrium Partitioning Sediment Benchmarks (ESBs) for the Protection of Benthic Organisms: Procedures for the Determination of the Freely Dissolved Interstitial Water Concentrations of Nonionic Organics

EPA Science Inventory

This document describes procedures to determine the concentrations of nonionic organic chemicals in sediment interstitial waters. In previous ESB documents, the general equilibrium partitioning (EqP) approach was chosen for the derivation of sediment benchmarks because it account...

Systematic Approach to Calculate the Concentration of Chemical Species in Multi-Equilibrium Problems

ERIC Educational Resources Information Center

Baeza-Baeza, Juan Jose; Garcia-Alvarez-Coque, Maria Celia

2011-01-01

A general systematic approach is proposed for the numerical calculation of multi-equilibrium problems. The approach involves several steps: (i) the establishment of balances involving the chemical species in solution (e.g., mass balances, charge balance, and stoichiometric balance for the reaction products), (ii) the selection of the unknowns (the…

Using the Science Writing Heuristic to Improve Students' Understanding of General Equilibrium

ERIC Educational Resources Information Center

Rudd, James A., II; Greenbowe, Thomas J.; Hand, Brian M.

2007-01-01

This study compared the performance of students using the Science Writing Heuristic (SWH) approach and students using a standard or traditional laboratory curriculum on lecture exams and a laboratory practical exam on a specific topic, chemical equilibrium. The SWH helps students do inquiry science laboratory work by structuring the laboratory…

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.

Non-equilibrium quantum heat machines

NASA Astrophysics Data System (ADS)

Alicki, Robert; Gelbwaser-Klimovsky, David

2015-11-01

Standard heat machines (engine, heat pump, refrigerator) are composed of a system (working fluid) coupled to at least two equilibrium baths at different temperatures and periodically driven by an external device (piston or rotor) sometimes called the work reservoir. The aim of this paper is to go beyond this scheme by considering environments which are stationary but cannot be decomposed into a few baths at thermal equilibrium. Such situations are important, for example in solar cells, chemical machines in biology, various realizations of laser cooling or nanoscopic machines driven by laser radiation. We classify non-equilibrium baths depending on their thermodynamic behavior and show that the efficiency of heat machines powered by them is limited by the generalized Carnot bound.

Thermal conductance at the interface between crystals using equilibrium and nonequilibrium molecular dynamics

NASA Astrophysics Data System (ADS)

Merabia, Samy; Termentzidis, Konstantinos

2012-09-01

In this article, we compare the results of nonequilibrium (NEMD) and equilibrium (EMD) molecular dynamics methods to compute the thermal conductance at the interface between solids. We propose to probe the thermal conductance using equilibrium simulations measuring the decay of the thermally induced energy fluctuations of each solid. We also show that NEMD and EMD give generally speaking inconsistent results for the thermal conductance: Green-Kubo simulations probe the Landauer conductance between two solids which assumes phonons on both sides of the interface to be at equilibrium. On the other hand, we show that NEMD give access to the out-of-equilibrium interfacial conductance consistent with the interfacial flux describing phonon transport in each solid. The difference may be large and reaches typically a factor 5 for interfaces between usual semiconductors. We analyze finite size effects for the two determinations of the interfacial thermal conductance, and show that the equilibrium simulations suffer from severe size effects as compared to NEMD. We also compare the predictions of the two above-mentioned methods—EMD and NEMD—regarding the interfacial conductance of a series of mass mismatched Lennard-Jones solids. We show that the Kapitza conductance obtained with EMD can be well described using the classical diffuse mismatch model (DMM). On the other hand, NEMD simulation results are consistent with an out-of-equilibrium generalization of the acoustic mismatch model (AMM). These considerations are important in rationalizing previous results obtained using molecular dynamics, and help in pinpointing the physical scattering mechanisms taking place at atomically perfect interfaces between solids, which is a prerequisite to understand interfacial heat transfer across real interfaces.

Stochastic thermodynamics of quantum maps with and without equilibrium.

PubMed

Barra, Felipe; Lledó, Cristóbal

2017-11-01

We study stochastic thermodynamics for a quantum system of interest whose dynamics is described by a completely positive trace-preserving (CPTP) map as a result of its interaction with a thermal bath. We define CPTP maps with equilibrium as CPTP maps with an invariant state such that the entropy production due to the action of the map on the invariant state vanishes. Thermal maps are a subgroup of CPTP maps with equilibrium. In general, for CPTP maps, the thermodynamic quantities, such as the entropy production or work performed on the system, depend on the combined state of the system plus its environment. We show that these quantities can be written in terms of system properties for maps with equilibrium. The relations that we obtain are valid for arbitrary coupling strengths between the system and the thermal bath. The fluctuations of thermodynamic quantities are considered in the framework of a two-point measurement scheme. We derive the entropy production fluctuation theorem for general maps and a fluctuation relation for the stochastic work on a system that starts in the Gibbs state. Some simplifications for the probability distributions in the case of maps with equilibrium are presented. We illustrate our results by considering spin 1/2 systems under thermal maps, nonthermal maps with equilibrium, maps with nonequilibrium steady states, and concatenations of them. Finally, and as an important application, we consider a particular limit in which the concatenation of maps generates a continuous time evolution in Lindblad form for the system of interest, and we show that the concept of maps with and without equilibrium translates into Lindblad equations with and without quantum detailed balance, respectively. The consequences for the thermodynamic quantities in this limit are discussed.

Stochastic thermodynamics of quantum maps with and without equilibrium

NASA Astrophysics Data System (ADS)

Barra, Felipe; Lledó, Cristóbal

2017-11-01

We study stochastic thermodynamics for a quantum system of interest whose dynamics is described by a completely positive trace-preserving (CPTP) map as a result of its interaction with a thermal bath. We define CPTP maps with equilibrium as CPTP maps with an invariant state such that the entropy production due to the action of the map on the invariant state vanishes. Thermal maps are a subgroup of CPTP maps with equilibrium. In general, for CPTP maps, the thermodynamic quantities, such as the entropy production or work performed on the system, depend on the combined state of the system plus its environment. We show that these quantities can be written in terms of system properties for maps with equilibrium. The relations that we obtain are valid for arbitrary coupling strengths between the system and the thermal bath. The fluctuations of thermodynamic quantities are considered in the framework of a two-point measurement scheme. We derive the entropy production fluctuation theorem for general maps and a fluctuation relation for the stochastic work on a system that starts in the Gibbs state. Some simplifications for the probability distributions in the case of maps with equilibrium are presented. We illustrate our results by considering spin 1/2 systems under thermal maps, nonthermal maps with equilibrium, maps with nonequilibrium steady states, and concatenations of them. Finally, and as an important application, we consider a particular limit in which the concatenation of maps generates a continuous time evolution in Lindblad form for the system of interest, and we show that the concept of maps with and without equilibrium translates into Lindblad equations with and without quantum detailed balance, respectively. The consequences for the thermodynamic quantities in this limit are discussed.

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

PubMed

Khantuleva, Tatiana A; Shalymov, Dmitry S

2017-03-06

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

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

NASA Astrophysics Data System (ADS)

Khantuleva, Tatiana A.; Shalymov, Dmitry S.

2017-03-01

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

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

PubMed Central

Khantuleva, Tatiana A.

2017-01-01

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

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

PubMed

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

2015-10-06

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

Modeling non-equilibrium mass transport in biologically reactive porous media

NASA Astrophysics Data System (ADS)

Davit, Yohan; Debenest, Gérald; Wood, Brian D.; Quintard, Michel

2010-09-01

We develop a one-equation non-equilibrium model to describe the Darcy-scale transport of a solute undergoing biodegradation in porous media. Most of the mathematical models that describe the macroscale transport in such systems have been developed intuitively on the basis of simple conceptual schemes. There are two problems with such a heuristic analysis. First, it is unclear how much information these models are able to capture; that is, it is not clear what the model's domain of validity is. Second, there is no obvious connection between the macroscale effective parameters and the microscopic processes and parameters. As an alternative, a number of upscaling techniques have been developed to derive the appropriate macroscale equations that are used to describe mass transport and reactions in multiphase media. These approaches have been adapted to the problem of biodegradation in porous media with biofilms, but most of the work has focused on systems that are restricted to small concentration gradients at the microscale. This assumption, referred to as the local mass equilibrium approximation, generally has constraints that are overly restrictive. In this article, we devise a model that does not require the assumption of local mass equilibrium to be valid. In this approach, one instead requires only that, at sufficiently long times, anomalous behaviors of the third and higher spatial moments can be neglected; this, in turn, implies that the macroscopic model is well represented by a convection-dispersion-reaction type equation. This strategy is very much in the spirit of the developments for Taylor dispersion presented by Aris (1956). On the basis of our numerical results, we carefully describe the domain of validity of the model and show that the time-asymptotic constraint may be adhered to even for systems that are not at local mass equilibrium.

Derivation of the chemical-equilibrium rate coefficient using scattering theory

NASA Technical Reports Server (NTRS)

Mickens, R. E.

1977-01-01

Scattering theory is applied to derive the equilibrium rate coefficient for a general homogeneous chemical reaction involving ideal gases. The reaction rate is expressed in terms of the product of a number of normalized momentum distribution functions, the product of the number of molecules with a given internal energy state, and the spin-averaged T-matrix elements. An expression for momentum distribution at equilibrium for an arbitrary molecule is presented, and the number of molecules with a given internal-energy state is represented by an expression which includes the partition function.

Equilibrium and Effective Climate Sensitivity

NASA Astrophysics Data System (ADS)

Rugenstein, M.; Bloch-Johnson, J.

2016-12-01

Atmosphere-ocean general circulation models, as well as the real world, take thousands of years to equilibrate to CO2 induced radiative perturbations. Equilibrium climate sensitivity - a fully equilibrated 2xCO2 perturbation - has been used for decades as a benchmark in model intercomparisons, as a test of our understanding of the climate system and paleo proxies, and to predict or project future climate change. Computational costs and limited time lead to the widespread practice of extrapolating equilibrium conditions from just a few decades of coupled simulations. The most common workaround is the "effective climate sensitivity" - defined through an extrapolation of a 150 year abrupt2xCO2 simulation, including the assumption of linear climate feedbacks. The definitions of effective and equilibrium climate sensitivity are often mixed up and used equivalently, and it is argued that "transient climate sensitivity" is the more relevant measure for predicting the next decades. We present an ongoing model intercomparison, the "LongRunMIP", to study century and millennia time scales of AOGCM equilibration and the linearity assumptions around feedback analysis. As a true ensemble of opportunity, there is no protocol and the only condition to participate is a coupled model simulation of any stabilizing scenario simulating more than 1000 years. Many of the submitted simulations took several years to conduct. As of July 2016 the contribution comprises 27 scenario simulations of 13 different models originating from 7 modeling centers, each between 1000 and 6000 years. To contribute, please contact the authors as soon as possible We present preliminary results, discussing differences between effective and equilibrium climate sensitivity, the usefulness of transient climate sensitivity, extrapolation methods, and the state of the coupled climate system close to equilibrium. Caption for the Figure below: Evolution of temperature anomaly and radiative imbalance of 22 simulations with 12 models (color indicates the model). 20 year moving average.

LeChâtelier's Principle in the Sciences

NASA Astrophysics Data System (ADS)

Thomsen, Volker B. E.

2000-02-01

LeChâtelier's principle of chemical equilibrium is actually a very general statement about systems in equilibrium and their behavior when subjected to external force or stress. Although one almost never finds mention of his name or law in other sciences, analogous principles and concepts do exist. In this note we examine some of the similar forms taken by this chemical principle in the fields of physics, geology, biology, and economics. Lenz's law in physics is an example of electromagnetic equilibrium and the geological principle of isostatic uplift concerns mechanical equilibrium. Both are strictly consequences of conservation of energy. LeChâtelier's principle deals with thermodynamic equilibrium and involves both the first and second laws of thermodynamics. The concept of homeostasis in biology and the economic law of supply and demand are both equilibrium-like principles, but involve systems in the steady state. However, all these principles involve the stability of the system under consideration and the analogies presented may be useful in the teaching of LeChâtelier's principle.

Heterogeneous nucleation in multi-component vapor on a partially wettable charged conducting particle. II. The generalized Laplace, Gibbs-Kelvin, and Young equations and application to nucleation.

PubMed

Noppel, M; Vehkamäki, H; Winkler, P M; Kulmala, M; Wagner, P E

2013-10-07

Based on the results of a previous paper [M. Noppel, H. Vehkamäki, P. M. Winkler, M. Kulmala, and P. E. Wagner, J. Chem. Phys. 139, 134107 (2013)], we derive a thermodynamically consistent expression for reversible or minimal work needed to form a dielectric liquid nucleus of a new phase on a charged insoluble conducting sphere within a uniform macroscopic one- or multicomponent mother phase. The currently available model for ion-induced nucleation assumes complete spherical symmetry of the system, implying that the seed ion is immediately surrounded by the condensing liquid from all sides. We take a step further and treat more realistic geometries, where a cap-shaped liquid cluster forms on the surface of the seed particle. We derive the equilibrium conditions for such a cluster. The equalities of chemical potentials of each species between the nucleus and the vapor represent the conditions of chemical equilibrium. The generalized Young equation that relates contact angle with surface tensions, surface excess polarizations, and line tension, also containing the electrical contribution from triple line excess polarization, expresses the condition of thermodynamic equilibrium at three-phase contact line. The generalized Laplace equation gives the condition of mechanical equilibrium at vapor-liquid dividing surface: it relates generalized pressures in neighboring bulk phases at an interface with surface tension, excess surface polarization, and dielectric displacements in neighboring phases with two principal radii of surface curvature and curvatures of equipotential surfaces in neighboring phases at that point. We also re-express the generalized Laplace equation as a partial differential equation, which, along with electrostatic Laplace equations for bulk phases, determines the shape of a nucleus. We derive expressions that are suitable for calculations of the size and composition of a critical nucleus (generalized version of the classical Kelvin-Thomson equation).

Mathematical and computational studies of equilibrium capillary free surfaces

NASA Technical Reports Server (NTRS)

Albright, N.; Chen, N. F.; Concus, P.; Finn, R.

1977-01-01

The results of several independent studies are presented. The general question is considered of whether a wetting liquid always rises higher in a small capillary tube than in a larger one, when both are dipped vertically into an infinite reservoir. An analytical investigation is initiated to determine the qualitative behavior of the family of solutions of the equilibrium capillary free-surface equation that correspond to rotationally symmetric pendent liquid drops and the relationship of these solutions to the singular solution, which corresponds to an infinite spike of liquid extending downward to infinity. The block successive overrelaxation-Newton method and the generalized conjugate gradient method are investigated for solving the capillary equation on a uniform square mesh in a square domain, including the case for which the solution is unbounded at the corners. Capillary surfaces are calculated on the ellipse, on a circle with reentrant notches, and on other irregularly shaped domains using JASON, a general purpose program for solving nonlinear elliptic equations on a nonuniform quadrilaterial mesh. Analytical estimates for the nonexistence of solutions of the equilibrium capillary free-surface equation on the ellipse in zero gravity are evaluated.

Dynamical quantum phase transitions: a review

NASA Astrophysics Data System (ADS)

Heyl, Markus

2018-05-01

Quantum theory provides an extensive framework for the description of the equilibrium properties of quantum matter. Yet experiments in quantum simulators have now opened up a route towards the generation of quantum states beyond this equilibrium paradigm. While these states promise to show properties not constrained by equilibrium principles, such as the equal a priori probability of the microcanonical ensemble, identifying the general properties of nonequilibrium quantum dynamics remains a major challenge, especially in view of the lack of conventional concepts such as free energies. The theory of dynamical quantum phase transitions attempts to identify such general principles by lifting the concept of phase transitions to coherent quantum real-time evolution. This review provides a pedagogical introduction to this field. Starting from the general setting of nonequilibrium dynamics in closed quantum many-body systems, we give the definition of dynamical quantum phase transitions as phase transitions in time with physical quantities becoming nonanalytic at critical times. We summarize the achieved theoretical advances as well as the first experimental observations, and furthermore provide an outlook to major open questions as well as future directions of research.

Dynamical quantum phase transitions: a review.

PubMed

Heyl, Markus

2018-05-01

Quantum theory provides an extensive framework for the description of the equilibrium properties of quantum matter. Yet experiments in quantum simulators have now opened up a route towards the generation of quantum states beyond this equilibrium paradigm. While these states promise to show properties not constrained by equilibrium principles, such as the equal a priori probability of the microcanonical ensemble, identifying the general properties of nonequilibrium quantum dynamics remains a major challenge, especially in view of the lack of conventional concepts such as free energies. The theory of dynamical quantum phase transitions attempts to identify such general principles by lifting the concept of phase transitions to coherent quantum real-time evolution. This review provides a pedagogical introduction to this field. Starting from the general setting of nonequilibrium dynamics in closed quantum many-body systems, we give the definition of dynamical quantum phase transitions as phase transitions in time with physical quantities becoming nonanalytic at critical times. We summarize the achieved theoretical advances as well as the first experimental observations, and furthermore provide an outlook to major open questions as well as future directions of research.

General equilibrium effects of a supply side GHG mitigation option under the Clean Development Mechanism.

PubMed

Timilsina, Govinda R; Shrestha, Ram M

2006-09-01

The Clean Development Mechanism (CDM) under the Kyoto Protocol to the United Nations Framework Convention on Climate Change is considered a key instrument to encourage developing countries' participation in the mitigation of global climate change. Reduction of greenhouse gas (GHG) emissions through the energy supply and demand side activities are the main options to be implemented under the CDM. This paper analyses the general equilibrium effects of a supply side GHG mitigation option-the substitution of thermal power with hydropower--in Thailand under the CDM. A static multi-sector general equilibrium model has been developed for the purpose of this study. The key finding of the study is that the substitution of electricity generation from thermal power plants with that from hydropower plants would increase economic welfare in Thailand. The supply side option would, however, adversely affect the gross domestic product (GDP) and the trade balance. The percentage changes in economic welfare, GDP and trade balance increase with the level of substitution and the price of certified emission reduction (CER) units.

IRREVERSIBLE PROCESSES IN A PLASMA

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

Balescu, R.

1959-04-01

ABS>The characteristic divergences caused by long-range phenomena in gases can be eliminated in equilibrium situations by partial summations of terms individually divergent but whose sum converges. It is shown how the recently developed diagram technique enables treatment of non-equilibrium cases by a rigorous asymptotic method. The general ideas underlying the approach are briefly indicated. (T.R. H.)

Microeconomics, Socialization, and Norms. Program Report No. 79-B22.

ERIC Educational Resources Information Center

Field, Alexander J.

Microeconomic theory encompasses two basic theoretical concepts. First is the theory of general competitive equilibrium in a market economy, which holds that the actions of any one agent cannot affect prices or quantities for the system as a whole. The second is that when the conditions of competitive equilibrium do not apply, theories of games…

Chief Characteristics and Advantages of Tailless Airplanes

NASA Technical Reports Server (NTRS)

Dufaure De Lajarte, A

1936-01-01

This study will be concerned with the critical examination of two main questions, mainly, susceptibility of centering and more generally, the conditions of static stability, longitudinal equilibrium, and the question of dynamic stability, or at least the damping of longitudinal vibrations about a position of equilibrium that may result from a small variation in the angle of attack.

Spontaneity and Equilibrium II: Multireaction Systems

ERIC Educational Resources Information Center

Raff, Lionel M.

2014-01-01

The thermodynamic criteria for spontaneity and equilibrium in multireaction systems are developed and discussed. When N reactions are occurring simultaneously, it is shown that G and A will depend upon N independent reaction coordinates, ?a (a = 1,2, ..., N), in addition to T and p for G or T and V for A. The general criteria for spontaneity and…

The Use of Non-Standard Devices in Finite Element Analysis

NASA Technical Reports Server (NTRS)

Schur, Willi W.; Broduer, Steve (Technical Monitor)

2001-01-01

A general mathematical description of the response behavior of thin-skin pneumatic envelopes and many other membrane and cable structures produces under-constrained systems that pose severe difficulties to analysis. These systems are mobile, and the general mathematical description exposes the mobility. Yet the response behavior of special under-constrained structures under special loadings can be accurately predicted using a constrained mathematical description. The static response behavior of systems that are infinitesimally mobile, such as a non-slack membrane subtended from a rigid or elastic boundary frame, can be easily analyzed using such general mathematical description as afforded by the non-linear, finite element method using an implicit solution scheme if the incremental uploading is guided through a suitable path. Similarly, if such structures are assembled with structural lack of fit that provides suitable self-stress, then dynamic response behavior can be predicted by the non-linear, finite element method and an implicit solution scheme. An explicit solution scheme is available for evolution problems. Such scheme can be used via the method of dynamic relaxation to obtain the solution to a static problem. In some sense, pneumatic envelopes and many other compliant structures can be said to have destiny under a specified loading system. What that means to the analyst is that what happens on the evolution path of the solution is irrelevant as long as equilibrium is achieved at destiny under full load and that the equilibrium is stable in the vicinity of that load. The purpose of this paper is to alert practitioners to the fact that non-standard procedures in finite element analysis are useful and can be legitimate although they burden their users with the requirement to use special caution. Some interesting findings that are useful to the US Scientific Balloon Program and that could not be obtained without non-standard techniques are presented.

The economic impacts of the September 11 terrorist attacks: a computable general equilibrium analysis

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

Oladosu, Gbadebo A; Rose, Adam; Bumsoo, Lee

This paper develops a bottom-up approach that focuses on behavioral responses in estimating the total economic impacts of the September 11, 2001, World Trade Center (WTC) attacks. The estimation includes several new features. First, is the collection of data on the relocation of firms displaced by the attack, the major source of resilience in muting the direct impacts of the event. Second, is a new estimate of the major source of impacts off-site -- the ensuing decline of air travel and related tourism in the U.S. due to the social amplification of the fear of terrorism. Third, the estimation ismore » performed for the first time using Computable General Equilibrium (CGE) analysis, including a new approach to reflecting the direct effects of external shocks. This modeling framework has many advantages in this application, such as the ability to include behavioral responses of individual businesses and households, to incorporate features of inherent and adaptive resilience at the level of the individual decision maker and the market, and to gauge quantity and price interaction effects across sectors of the regional and national economies. We find that the total business interruption losses from the WTC attacks on the U.S. economy were only slightly over $100 billion, or less than 1.0% of Gross Domestic Product. The impacts were only a loss of $14 billion of Gross Regional Product for the New York Metropolitan Area.« less

General equilibrium second-order hydrodynamic coefficients for free quantum fields

NASA Astrophysics Data System (ADS)

Buzzegoli, M.; Grossi, E.; Becattini, F.

2017-10-01

We present a systematic calculation of the corrections of the stress-energy tensor and currents of the free boson and Dirac fields up to second order in thermal vorticity, which is relevant for relativistic hydrodynamics. These corrections are non-dissipative because they survive at general thermodynamic equilibrium with non vanishing mean values of the conserved generators of the Lorentz group, i.e. angular momenta and boosts. Their equilibrium nature makes it possible to express the relevant coefficients by means of correlators of the angular-momentum and boost operators with stress-energy tensor and current, thus making simpler to determine their so-called "Kubo formulae". We show that, at least for free fields, the corrections are of quantum origin and we study several limiting cases and compare our results with previous calculations. We find that the axial current of the free Dirac field receives corrections proportional to the vorticity independently of the anomalous term.

Equivalency principle for magnetoelectroelastic multiferroics with arbitrary microstructure: The phase field approach

NASA Astrophysics Data System (ADS)

Ni, Yong; He, Linghui; Khachaturyan, Armen G.

2010-07-01

A phase field method is proposed to determine the equilibrium fields of a magnetoelectroelastic multiferroic with arbitrarily distributed constitutive constants under applied loadings. This method is based on a developed generalized Eshelby's equivalency principle, in which the elastic strain, electrostatic, and magnetostatic fields at the equilibrium in the original heterogeneous system are exactly the same as those in an equivalent homogeneous magnetoelectroelastic coupled or uncoupled system with properly chosen distributed effective eigenstrain, polarization, and magnetization fields. Finding these effective fields fully solves the equilibrium elasticity, electrostatics, and magnetostatics in the original heterogeneous multiferroic. The paper formulates a variational principle proving that the effective fields are minimizers of appropriate close-form energy functional. The proposed phase field approach produces the energy minimizing effective fields (and thus solving the general multiferroic problem) as a result of artificial relaxation process described by the Ginzburg-Landau-Khalatnikov kinetic equations.

Nonequilibrium Entropy in a Shock

DOE PAGES

Margolin, Len G.

2017-07-19

In a classic paper, Morduchow and Libby use an analytic solution for the profile of a Navier–Stokes shock to show that the equilibrium thermodynamic entropy has a maximum inside the shock. There is no general nonequilibrium thermodynamic formulation of entropy; the extension of equilibrium theory to nonequililbrium processes is usually made through the assumption of local thermodynamic equilibrium (LTE). However, gas kinetic theory provides a perfectly general formulation of a nonequilibrium entropy in terms of the probability distribution function (PDF) solutions of the Boltzmann equation. In this paper I will evaluate the Boltzmann entropy for the PDF that underlies themore » Navier–Stokes equations and also for the PDF of the Mott–Smith shock solution. I will show that both monotonically increase in the shock. As a result, I will propose a new nonequilibrium thermodynamic entropy and show that it is also monotone and closely approximates the Boltzmann entropy.« less

Nonequilibrium Entropy in a Shock

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

Margolin, Len G.

In a classic paper, Morduchow and Libby use an analytic solution for the profile of a Navier–Stokes shock to show that the equilibrium thermodynamic entropy has a maximum inside the shock. There is no general nonequilibrium thermodynamic formulation of entropy; the extension of equilibrium theory to nonequililbrium processes is usually made through the assumption of local thermodynamic equilibrium (LTE). However, gas kinetic theory provides a perfectly general formulation of a nonequilibrium entropy in terms of the probability distribution function (PDF) solutions of the Boltzmann equation. In this paper I will evaluate the Boltzmann entropy for the PDF that underlies themore » Navier–Stokes equations and also for the PDF of the Mott–Smith shock solution. I will show that both monotonically increase in the shock. As a result, I will propose a new nonequilibrium thermodynamic entropy and show that it is also monotone and closely approximates the Boltzmann entropy.« less

Addition of equilibrium air to an upwind Navier-Stokes code and other first steps toward a more generalized flow solver

NASA Technical Reports Server (NTRS)

Rosen, Bruce S.

1991-01-01

An upwind three-dimensional volume Navier-Stokes code is modified to facilitate modeling of complex geometries and flow fields represented by proposed National Aerospace Plane concepts. Code enhancements include an equilibrium air model, a generalized equilibrium gas model and several schemes to simplify treatment of complex geometric configurations. The code is also restructured for inclusion of an arbitrary number of independent and dependent variables. This latter capability is intended for eventual use to incorporate nonequilibrium/chemistry gas models, more sophisticated turbulence and transition models, or other physical phenomena which will require inclusion of additional variables and/or governing equations. Comparisons of computed results with experimental data and results obtained using other methods are presented for code validation purposes. Good correlation is obtained for all of the test cases considered, indicating the success of the current effort.

A study of the linear free energy model for DNA structures using the generalized Hamiltonian formalism

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

Yavari, M., E-mail: yavari@iaukashan.ac.ir

2016-06-15

We generalize the results of Nesterenko [13, 14] and Gogilidze and Surovtsev [15] for DNA structures. Using the generalized Hamiltonian formalism, we investigate solutions of the equilibrium shape equations for the linear free energy model.

Three-stage stochastic pump: Another type of Onsager-Casimir symmetry and results far from equilibrium

NASA Astrophysics Data System (ADS)

Rosas, Alexandre; Van den Broeck, Christian; Lindenberg, Katja

2018-06-01

The stochastic thermodynamic analysis of a time-periodic single particle pump sequentially exposed to three thermochemical reservoirs is presented. The analysis provides explicit results for flux, thermodynamic force, entropy production, work, and heat. These results apply near equilibrium as well as far from equilibrium. In the linear response regime, a different type of Onsager-Casimir symmetry is uncovered. The Onsager matrix becomes symmetric in the limit of zero dissipation.

Bifurcation analysis in SIR epidemic model with treatment

NASA Astrophysics Data System (ADS)

Balamuralitharan, S.; Radha, M.

2018-04-01

We investigated the bifurcation analysis of nonlinear system of SIR epidemic model with treatment. It is accepted that the treatment is corresponding to the quantity of infective which is below the limit and steady when the quantity of infective achieves the limit. We analyze about the Transcritical bifurcation which occurs at the disease free equilibrium point and Hopf bifurcation which occurs at endemic equilibrium point. Using MATLAB we show the picture of bifurcation at the disease free equilibrium point.

Stability of equilibrium solutions of Hamiltonian systems with n-degrees of freedom and single resonance in the critical case

NASA Astrophysics Data System (ADS)

dos Santos, Fabio; Vidal, Claudio

2018-04-01

In this paper we give new results for the stability of one equilibrium solution of an autonomous analytic Hamiltonian system in a neighborhood of the equilibrium point with n-degrees of freedom. Our Main Theorem generalizes several results existing in the literature and mainly we give information in the critical cases (i.e., the condition of stability and instability is not fulfilled). In particular, our Main Theorem provides necessary and sufficient conditions for stability of the equilibrium solutions under the existence of a single resonance. Using analogous tools used in the Main Theorem for the critical case, we study the stability or instability of degenerate equilibrium points in Hamiltonian systems with one degree of freedom. We apply our results to the stability of Hamiltonians of the type of cosmological models as in planar as in the spatial case.

Revealing missing charges with generalised quantum fluctuation relations.

PubMed

Mur-Petit, J; Relaño, A; Molina, R A; Jaksch, D

2018-05-22

The non-equilibrium dynamics of quantum many-body systems is one of the most fascinating problems in physics. Open questions range from how they relax to equilibrium to how to extract useful work from them. A critical point lies in assessing whether a system has conserved quantities (or 'charges'), as these can drastically influence its dynamics. Here we propose a general protocol to reveal the existence of charges based on a set of exact relations between out-of-equilibrium fluctuations and equilibrium properties of a quantum system. We apply these generalised quantum fluctuation relations to a driven quantum simulator, demonstrating their relevance to obtain unbiased temperature estimates from non-equilibrium measurements. Our findings will help guide research on the interplay of quantum and thermal fluctuations in quantum simulation, in studying the transition from integrability to chaos and in the design of new quantum devices.

Detecting temperature fluctuations at equilibrium.

PubMed

Dixit, Purushottam D

2015-05-21

The Gibbs and the Boltzmann definition of temperature agree only in the macroscopic limit. The ambiguity in identifying the equilibrium temperature of a finite-sized 'small' system exchanging energy with a bath is usually understood as a limitation of conventional statistical mechanics. We interpret this ambiguity as resulting from a stochastically fluctuating temperature coupled with the phase space variables giving rise to a broad temperature distribution. With this ansatz, we develop the equilibrium statistics and dynamics of small systems. Numerical evidence using an analytically tractable model shows that the effects of temperature fluctuations can be detected in the equilibrium and dynamical properties of the phase space of the small system. Our theory generalizes statistical mechanics to small systems relevant in biophysics and nanotechnology.

He I lines in B stars - Comparison of non-local thermodynamic equilibrium models with observations

NASA Technical Reports Server (NTRS)

Heasley, J. N.; Timothy, J. G.; Wolff, S. C.

1982-01-01

Profiles of He gamma-gamma 4026, 4387, 4471, 4713, 5876, and 6678 have been obtained in 17 stars of spectral type B0-B5. Parameters of the nonlocal thermodynamic equilibrium models appropriate to each star are determined from the Stromgren index and fits to H-alpha line profiles. These parameters yield generally good fits to the observed He I line profiles, with the best fits being found for the blue He I lines where departures from local thermodynamic equilibrium are relatively small. For the two red lines it is found that, in the early B stars and in stars with log g less than 3.5, both lines are systematically stronger than predicted by the nonlocal thermodynamic equilibrium models.

A New and General Formulation of the Parametric HFGMC Micromechanical Method for Three-Dimensional Multi-Phase Composites

NASA Technical Reports Server (NTRS)

Haj-Ali, Rami; Aboudi, Jacob

2012-01-01

The recent two-dimensional (2-D) parametric formulation of the high fidelity generalized method of cells (HFGMC) reported by the authors is generalized for the micromechanical analysis of three-dimensional (3-D) multiphase composites with periodic microstructure. Arbitrary hexahedral subcell geometry is developed to discretize a triply periodic repeating unit-cell (RUC). Linear parametric-geometric mapping is employed to transform the arbitrary hexahedral subcell shapes from the physical space to an auxiliary orthogonal shape, where a complete quadratic displacement expansion is performed. Previously in the 2-D case, additional three equations are needed in the form of average moments of equilibrium as a result of the inclusion of the bilinear terms. However, the present 3-D parametric HFGMC formulation eliminates the need for such additional equations. This is achieved by expressing the coefficients of the full quadratic polynomial expansion of the subcell in terms of the side or face average-displacement vectors. The 2-D parametric and orthogonal HFGMC are special cases of the present 3-D formulation. The continuity of displacements and tractions, as well as the equilibrium equations, are imposed in the average (integral) sense as in the original HFGMC formulation. Each of the six sides (faces) of a subcell has an independent average displacement micro-variable vector which forms an energy-conjugate pair with the transformed average-traction vector. This allows generating symmetric stiffness matrices along with internal resisting vectors for the subcells which enhances the computational efficiency. The established new parametric 3-D HFGMC equations are formulated and solution implementations are addressed. Several applications for triply periodic 3-D composites are presented to demonstrate the general capability and varsity of the present parametric HFGMC method for refined micromechanical analysis by generating the spatial distributions of local stress fields. These applications include triply periodic composites with inclusions in the form of a cavity, spherical inclusion, ellipsoidal inclusion, discontinuous aligned short fiber. A 3-D repeating unit-cell for foam material composite is simulated.

The futility of utility: how market dynamics marginalize Adam Smith

NASA Astrophysics Data System (ADS)

McCauley, Joseph L.

2000-10-01

Economic theorizing is based on the postulated, nonempiric notion of utility. Economists assume that prices, dynamics, and market equilibria are supposed to be derived from utility. The results are supposed to represent mathematically the stabilizing action of Adam Smith's invisible hand. In deterministic excess demand dynamics I show the following. A utility function generally does not exist mathematically due to nonintegrable dynamics when production/investment are accounted for, resolving Mirowski's thesis. Price as a function of demand does not exist mathematically either. All equilibria are unstable. I then explain how deterministic chaos can be distinguished from random noise at short times. In the generalization to liquid markets and finance theory described by stochastic excess demand dynamics, I also show the following. Market price distributions cannot be rescaled to describe price movements as ‘equilibrium’ fluctuations about a systematic drift in price. Utility maximization does not describe equilibrium. Maximization of the Gibbs entropy of the observed price distribution of an asset would describe equilibrium, if equilibrium could be achieved, but equilibrium does not describe real, liquid markets (stocks, bonds, foreign exchange). There are three inconsistent definitions of equilibrium used in economics and finance, only one of which is correct. Prices in unregulated free markets are unstable against both noise and rising or falling expectations: Adam Smith's stabilizing invisible hand does not exist, either in mathematical models of liquid market data, or in real market data.

Fully Quantum Fluctuation Theorems

NASA Astrophysics Data System (ADS)

Åberg, Johan

2018-02-01

Systems that are driven out of thermal equilibrium typically dissipate random quantities of energy on microscopic scales. Crooks fluctuation theorem relates the distribution of these random work costs to the corresponding distribution for the reverse process. By an analysis that explicitly incorporates the energy reservoir that donates the energy and the control system that implements the dynamic, we obtain a quantum generalization of Crooks theorem that not only includes the energy changes in the reservoir but also the full description of its evolution, including coherences. Moreover, this approach opens up the possibility for generalizations of the concept of fluctuation relations. Here, we introduce "conditional" fluctuation relations that are applicable to nonequilibrium systems, as well as approximate fluctuation relations that allow for the analysis of autonomous evolution generated by global time-independent Hamiltonians. We furthermore extend these notions to Markovian master equations, implicitly modeling the influence of the heat bath.

LSENS, a general chemical kinetics and sensitivity analysis code for gas-phase reactions: User's guide

NASA Technical Reports Server (NTRS)

Radhakrishnan, Krishnan; Bittker, David A.

1993-01-01

A general chemical kinetics and sensitivity analysis code for complex, homogeneous, gas-phase reactions is described. The main features of the code, LSENS, are its flexibility, efficiency and convenience in treating many different chemical reaction models. The models include static system, steady, one-dimensional, inviscid flow, shock initiated reaction, and a perfectly stirred reactor. In addition, equilibrium computations can be performed for several assigned states. An implicit numerical integration method, which works efficiently for the extremes of very fast and very slow reaction, is used for solving the 'stiff' differential equation systems that arise in chemical kinetics. For static reactions, sensitivity coefficients of all dependent variables and their temporal derivatives with respect to the initial values of dependent variables and/or the rate coefficient parameters can be computed. This paper presents descriptions of the code and its usage, and includes several illustrative example problems.

OXYGEN ABUNDANCES IN CEPHEIDS

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

Luck, R. E.; Andrievsky, S. M.; Korotin, S. N.

2013-07-01

Oxygen abundances in later-type stars, and intermediate-mass stars in particular, are usually determined from the [O I] line at 630.0 nm, and to a lesser extent, from the O I triplet at 615.7 nm. The near-IR triplets at 777.4 nm and 844.6 nm are strong in these stars and generally do not suffer from severe blending with other species. However, these latter two triplets suffer from strong non-local thermodynamic equilibrium (NLTE) effects and thus see limited use in abundance analyses. In this paper, we derive oxygen abundances in a large sample of Cepheids using the near-IR triplets from an NLTEmore » analysis, and compare those abundances to values derived from a local thermodynamic equilibrium (LTE) analysis of the [O I] 630.0 nm line and the O I 615.7 nm triplet as well as LTE abundances for the 777.4 nm triplet. All of these lines suffer from line strength problems making them sensitive to either measurement complications (weak lines) or to line saturation difficulties (strong lines). Upon this realization, the LTE results for the [O I] lines and the O I 615.7 nm triplet are in adequate agreement with the abundance from the NLTE analysis of the near-IR triplets.« less

Role of grain size and particle velocity distribution in secondary electron emission in space plasmas

NASA Technical Reports Server (NTRS)

Chow, V. W.; Mendis, D. A.; Rosenberg, M.

1993-01-01

By virtue of being generally immersed in a plasma environment, cosmic dust is necessarily electrically charged. The fact that secondary emission plays an important role in determining the equilibrium grain potential has long been recognized, but the fact that the grain size plays a crucial role in this equilibrium potential, when secondary emission is important, has not been widely appreciated. Using both conducting and insulating spherical grains of various sizes and also both Maxwellian and generalized Lorentzian plasmas (which are believed to represent certain space plasmas), we have made a detailed study of this problem. In general, we find that the secondary emission yield delta increases with decreasing size and becomes very large for grains whose dimensions are comparable to the primary electron penetration depth, such as in the case of the very small grains observed at comet Halley and inferred in the interstellar medium. Moreover, we observed that delta is larger for insulators and equilibrium potentials are generally more positive when the plasma has a broad non-Maxwellian tail. Interestingly, we find that for thermal energies that are expected in several cosmic regions, grains of different sizes can have opposite charge, the smaller ones being positive while the larger ones are negative. This may have important consequences for grain accretion in polydisperse dusty space plasmas.

Mathematical Model for Dengue Epidemics with Differential Susceptibility and Asymptomatic Patients Using Computer Algebra

NASA Astrophysics Data System (ADS)

Saldarriaga Vargas, Clarita

When there are diseases affecting large populations where the social, economic and cultural diversity is significant within the same region, the biological parameters that determine the behavior of the dispersion disease analysis are affected by the selection of different individuals. Therefore and because of the variety and magnitude of the communities at risk of contracting dengue disease around all over the world, suggest defining differentiated populations with individual contributions in the results of the dispersion dengue disease analysis. In this paper those conditions were taken in account when several epidemiologic models were analyzed. Initially a stability analysis was done for a SEIR mathematical model of Dengue disease without differential susceptibility. Both free disease and endemic equilibrium states were found in terms of the basic reproduction number and were defined in the Theorem (3.1). Then a DSEIR model was solved when a new susceptible group was introduced to consider the effects of important biological parameters of non-homogeneous populations in the spreading analysis. The results were compiled in the Theorem (3.2). Finally Theorems (3.3) and (3.4) resumed the basic reproduction numbers for three and n different susceptible groups respectively, giving an idea of how differential susceptibility affects the equilibrium states. The computations were done using an algorithmic method implemented in Maple 11, a general-purpose computer algebra system.

Using Beads and Divided Containers to Study Kinetic and Equilibrium Isotope Effects in the Laboratory and in the Classroom

ERIC Educational Resources Information Center

Campbell, Dean J.; Brewer, Emily R.; Martinez, Keri A.; Fitzjarrald, Tamara J.

2017-01-01

The purpose of this laboratory experiment is to study fundamental concepts of kinetics and equilibria and the isotope effects associated with both of these concepts. The concepts of isotopes in introductory and general chemistry courses are typically used within the contexts of atomic weights and radioactivity. Kinetic and equilibrium isotope…

Stresses in non-equilibrium fluids: Exact formulation and coarse-grained theory.

PubMed

Krüger, Matthias; Solon, Alexandre; Démery, Vincent; Rohwer, Christian M; Dean, David S

2018-02-28

Starting from the stochastic equation for the density operator, we formulate the exact (instantaneous) stress tensor for interacting Brownian particles and show that its average value agrees with expressions derived previously. We analyze the relation between the stress tensor and forces due to external potentials and observe that, out of equilibrium, particle currents give rise to extra forces. Next, we derive the stress tensor for a Landau-Ginzburg theory in generic, non-equilibrium situations, finding an expression analogous to that of the exact microscopic stress tensor, and discuss the computation of out-of-equilibrium (classical) Casimir forces. Subsequently, we give a general form for the stress tensor which is valid for a large variety of energy functionals and which reproduces the two mentioned cases. We then use these relations to study the spatio-temporal correlations of the stress tensor in a Brownian fluid, which we compute to leading order in the interaction potential strength. We observe that, after integration over time, the spatial correlations generally decay as power laws in space. These are expected to be of importance for driven confined systems. We also show that divergence-free parts of the stress tensor do not contribute to the Green-Kubo relation for the viscosity.

Stresses in non-equilibrium fluids: Exact formulation and coarse-grained theory

NASA Astrophysics Data System (ADS)

Krüger, Matthias; Solon, Alexandre; Démery, Vincent; Rohwer, Christian M.; Dean, David S.

2018-02-01

Starting from the stochastic equation for the density operator, we formulate the exact (instantaneous) stress tensor for interacting Brownian particles and show that its average value agrees with expressions derived previously. We analyze the relation between the stress tensor and forces due to external potentials and observe that, out of equilibrium, particle currents give rise to extra forces. Next, we derive the stress tensor for a Landau-Ginzburg theory in generic, non-equilibrium situations, finding an expression analogous to that of the exact microscopic stress tensor, and discuss the computation of out-of-equilibrium (classical) Casimir forces. Subsequently, we give a general form for the stress tensor which is valid for a large variety of energy functionals and which reproduces the two mentioned cases. We then use these relations to study the spatio-temporal correlations of the stress tensor in a Brownian fluid, which we compute to leading order in the interaction potential strength. We observe that, after integration over time, the spatial correlations generally decay as power laws in space. These are expected to be of importance for driven confined systems. We also show that divergence-free parts of the stress tensor do not contribute to the Green-Kubo relation for the viscosity.

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.

Multiphase, multicomponent phase behavior prediction

NASA Astrophysics Data System (ADS)

Dadmohammadi, Younas

Accurate prediction of phase behavior of fluid mixtures in the chemical industry is essential for designing and operating a multitude of processes. Reliable generalized predictions of phase equilibrium properties, such as pressure, temperature, and phase compositions offer an attractive alternative to costly and time consuming experimental measurements. The main purpose of this work was to assess the efficacy of recently generalized activity coefficient models based on binary experimental data to (a) predict binary and ternary vapor-liquid equilibrium systems, and (b) characterize liquid-liquid equilibrium systems. These studies were completed using a diverse binary VLE database consisting of 916 binary and 86 ternary systems involving 140 compounds belonging to 31 chemical classes. Specifically the following tasks were undertaken: First, a comprehensive assessment of the two common approaches (gamma-phi (gamma-ϕ) and phi-phi (ϕ-ϕ)) used for determining the phase behavior of vapor-liquid equilibrium systems is presented. Both the representation and predictive capabilities of these two approaches were examined, as delineated form internal and external consistency tests of 916 binary systems. For the purpose, the universal quasi-chemical (UNIQUAC) model and the Peng-Robinson (PR) equation of state (EOS) were used in this assessment. Second, the efficacy of recently developed generalized UNIQUAC and the nonrandom two-liquid (NRTL) for predicting multicomponent VLE systems were investigated. Third, the abilities of recently modified NRTL model (mNRTL2 and mNRTL1) to characterize liquid-liquid equilibria (LLE) phase conditions and attributes, including phase stability, miscibility, and consolute point coordinates, were assessed. The results of this work indicate that the ϕ-ϕ approach represents the binary VLE systems considered within three times the error of the gamma-ϕ approach. A similar trend was observed for the for the generalized model predictions using quantitative structure-property parameter generalizations (QSPR). For ternary systems, where all three constituent binary systems were available, the NRTL-QSPR, UNIQUAC-QSPR, and UNIFAC-6 models produce comparable accuracy. For systems where at least one constituent binary is missing, the UNIFAC-6 model produces larger errors than the QSPR generalized models. In general, the LLE characterization results indicate the accuracy of the modified models in reproducing the findings of the original NRTL model.

Modeling Complex Chemical Systems: Problems and Solutions

NASA Astrophysics Data System (ADS)

van Dijk, Jan

2016-09-01

Non-equilibrium plasmas in complex gas mixtures are at the heart of numerous contemporary technologies. They typically contain dozens to hundreds of species, involved in hundreds to thousands of reactions. Chemists and physicists have always been interested in what are now called chemical reduction techniques (CRT's). The idea of such CRT's is that they reduce the number of species that need to be considered explicitly without compromising the validity of the model. This is usually achieved on the basis of an analysis of the reaction time scales of the system under study, which identifies species that are in partial equilibrium after a given time span. The first such CRT that has been widely used in plasma physics was developed in the 1960's and resulted in the concept of effective ionization and recombination rates. It was later generalized to systems in which multiple levels are effected by transport. In recent years there has been a renewed interest in tools for chemical reduction and reaction pathway analysis. An example of the latter is the PumpKin tool. Another trend is that techniques that have previously been developed in other fields of science are adapted as to be able to handle the plasma state of matter. Examples are the Intrinsic Low Dimension Manifold (ILDM) method and its derivatives, which originate from combustion engineering, and the general-purpose Principle Component Analysis (PCA) technique. In this contribution we will provide an overview of the most common reduction techniques, then critically assess the pros and cons of the methods that have gained most popularity in recent years. Examples will be provided for plasmas in argon and carbon dioxide.

A Harris-Todaro Agent-Based Model to Rural-Urban Migration

NASA Astrophysics Data System (ADS)

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

2006-09-01

The Harris-Todaro model of the rural-urban migration process is revisited under an agent-based approach. The migration of the workers is interpreted as a process of social learning by imitation, formalized by a computational model. By simulating this model, we observe a transitional dynamics with continuous growth of the urban fraction of overall population toward an equilibrium. Such an equilibrium is characterized by stabilization of rural-urban expected wages differential (generalized Harris-Todaro equilibrium condition), urban concentration and urban unemployment. These classic results obtained originally by Harris and Todaro are emergent properties of our model.

Identification and Analysis of Student Conceptions Used To Solve Chemical Equilibrium Problems.

ERIC Educational Resources Information Center

Voska, Kirk W.; Heikkinen, Henry W.

2000-01-01

Identifies and quantifies the chemistry conceptions used by students when solving chemical equilibrium problems requiring application of LeChatelier's Principle, and explores the feasibility of designing a paper and pencil test to accomplish these purposes. Eleven prevalent incorrect student conceptions about chemical equilibrium were identified…

Profiles of equilibrium constants for self-association of aromatic molecules

NASA Astrophysics Data System (ADS)

Beshnova, Daria A.; Lantushenko, Anastasia O.; Davies, David B.; Evstigneev, Maxim P.

2009-04-01

Analysis of the noncovalent, noncooperative self-association of identical aromatic molecules assumes that the equilibrium self-association constants are either independent of the number of molecules (the EK-model) or change progressively with increasing aggregation (the AK-model). The dependence of the self-association constant on the number of molecules in the aggregate (i.e., the profile of the equilibrium constant) was empirically derived in the AK-model but, in order to provide some physical understanding of the profile, it is proposed that the sources for attenuation of the equilibrium constant are the loss of translational and rotational degrees of freedom, the ordering of molecules in the aggregates and the electrostatic contribution (for charged units). Expressions are derived for the profiles of the equilibrium constants for both neutral and charged molecules. Although the EK-model has been widely used in the analysis of experimental data, it is shown in this work that the derived equilibrium constant, KEK, depends on the concentration range used and hence, on the experimental method employed. The relationship has also been demonstrated between the equilibrium constant KEK and the real dimerization constant, KD, which shows that the value of KEK is always lower than KD.

Classical evolution of fractal measures on the lattice

NASA Astrophysics Data System (ADS)

Antoniou, N. G.; Diakonos, F. K.; Saridakis, E. N.; Tsolias, G. A.

2007-04-01

We consider the classical evolution of a lattice of nonlinear coupled oscillators for a special case of initial conditions resembling the equilibrium state of a macroscopic thermal system at the critical point. The displacements of the oscillators define initially a fractal measure on the lattice associated with the scaling properties of the order parameter fluctuations in the corresponding critical system. Assuming a sudden symmetry breaking (quench), leading to a change in the equilibrium position of each oscillator, we investigate in some detail the deformation of the initial fractal geometry as time evolves. In particular, we show that traces of the critical fractal measure can be sustained for large times, and we extract the properties of the chain that determine the associated time scales. Our analysis applies generally to critical systems for which, after a slow developing phase where equilibrium conditions are justified, a rapid evolution, induced by a sudden symmetry breaking, emerges on time scales much shorter than the corresponding relaxation or observation time. In particular, it can be used in the fireball evolution in a heavy-ion collision experiment, where the QCD critical point emerges, or in the study of evolving fractals of astrophysical and cosmological scales, and may lead to determination of the initial critical properties of the Universe through observations in the symmetry-broken phase.

Los Alamos National Laboratory Economic Analysis Capability Overview

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

Boero, Riccardo; Edwards, Brian Keith; Pasqualini, Donatella

Los Alamos National Laboratory has developed two types of models to compute the economic impact of infrastructure disruptions. FastEcon is a fast running model that estimates first-­order economic impacts of large scale events such as hurricanes and floods and can be used to identify the amount of economic activity that occurs in a specific area. LANL’s Computable General Equilibrium (CGE) model estimates more comprehensive static and dynamic economic impacts of a broader array of events and captures the interactions between sectors and industries when estimating economic impacts.

Enabling Microscopic Simulators to Perform System Level Tasks: A System-Identification Based, Closure-on-Demand Toolkit for Multiscale Simulation Stability/Bifurcation Analysis, Optimization and Control

DTIC Science & Technology

2006-10-01

The objective was to construct a bridge between existing and future microscopic simulation codes ( kMC , MD, MC, BD, LB etc.) and traditional, continuum...kinetic Monte Carlo, kMC , equilibrium MC, Lattice-Boltzmann, LB, Brownian Dynamics, BD, or general agent-based, AB) simulators. It also, fortuitously...cond-mat/0310460 at arXiv.org. 27. Coarse Projective kMC Integration: Forward/Reverse Initial and Boundary Value Problems", R. Rico-Martinez, C. W

Price competition and equilibrium analysis in multiple hybrid channel supply chain

NASA Astrophysics Data System (ADS)

Kuang, Guihua; Wang, Aihu; Sha, Jin

2017-06-01

The amazing boom of Internet and logistics industry prompts more and more enterprises to sell commodity through multiple channels. Such market conditions make the participants of multiple hybrid channel supply chain compete each other in traditional and direct channel at the same time. This paper builds a two-echelon supply chain model with a single manufacturer and a single retailer who both can choose different channel or channel combination for their own sales, then, discusses the price competition and calculates the equilibrium price under different sales channel selection combinations. Our analysis shows that no matter the manufacturer and retailer choose same or different channel price to compete, the equilibrium price does not necessarily exist the equilibrium price in the multiple hybrid channel supply chain and wholesale price change is not always able to coordinate supply chain completely. We also present the sufficient and necessary conditions for the existence of equilibrium price and coordination wholesale price.

Game-theoretic equilibrium analysis applications to deregulated electricity markets

NASA Astrophysics Data System (ADS)

Joung, Manho

This dissertation examines game-theoretic equilibrium analysis applications to deregulated electricity markets. In particular, three specific applications are discussed: analyzing the competitive effects of ownership of financial transmission rights, developing a dynamic game model considering the ramp rate constraints of generators, and analyzing strategic behavior in electricity capacity markets. In the financial transmission right application, an investigation is made of how generators' ownership of financial transmission rights may influence the effects of the transmission lines on competition. In the second application, the ramp rate constraints of generators are explicitly modeled using a dynamic game framework, and the equilibrium is characterized as the Markov perfect equilibrium. Finally, the strategic behavior of market participants in electricity capacity markets is analyzed and it is shown that the market participants may exaggerate their available capacity in a Nash equilibrium. It is also shown that the more conservative the independent system operator's capacity procurement, the higher the risk of exaggerated capacity offers.

Normalization of Hamiltonian and nonlinear stability of the triangular equilibrium points in non-resonance case with perturbations

NASA Astrophysics Data System (ADS)

Kishor, Ram; Kushvah, Badam Singh

2017-09-01

For the study of nonlinear stability of a dynamical system, normalized Hamiltonian of the system is very important to discuss the dynamics in the vicinity of invariant objects. In general, it represents a nonlinear approximation to the dynamics, which is very helpful to obtain the information as regards a realistic solution of the problem. In the present study, normalization of the Hamiltonian and analysis of nonlinear stability in non-resonance case, in the Chermnykh-like problem under the influence of perturbations in the form of radiation pressure, oblateness, and a disc is performed. To describe nonlinear stability, initially, quadratic part of the Hamiltonian is normalized in the neighborhood of triangular equilibrium point and then higher order normalization is performed by computing the fourth order normalized Hamiltonian with the help of Lie transforms. In non-resonance case, nonlinear stability of the system is discussed using the Arnold-Moser theorem. Again, the effects of radiation pressure, oblateness and the presence of the disc are analyzed separately and it is observed that in the absence as well as presence of perturbation parameters, triangular equilibrium point is unstable in the nonlinear sense within the stability range 0<μ<μ1=\\bar{μc} due to failure of the Arnold-Moser theorem. However, perturbation parameters affect the values of μ at which D4=0, significantly. This study may help to analyze more generalized cases of the problem in the presence of some other types of perturbations such as P-R drag and solar wind drag. The results are limited to the regular symmetric disc but it can be extended in the future.

Latitudinal oscillations of plasma within the Io torus

NASA Technical Reports Server (NTRS)

Cummings, W. D.; Dessler, A. J.; Hill, T. W.

1980-01-01

The equilibrium latitude and the period of oscillations about this equilibrium latitude are calculated for a plasma in a centrifugally dominated tilted dipole magnetic field representing Jupiter's inner magnetosphere. It is found that for a hot plasma the equilibrium latitude in the magnetic equator, for a cold plasma it is the centrifugal equator, and for a warm plasma it is somewhere in between. An illustrative model is adopted in which atoms are sputtered from the Jupiter-facing hemisphere of Io and escape Io's gravity to be subsequently ionized some distance from Io. Finally, it is shown that ionization generally does not occur at the equilibrium altitude, and that the resulting latitudinal oscillations provide an explanation for the irregularities in electron concentration within the torus, as reported by the radioastronomy experiment aboard Voyager I.

Equilibrium stochastic dynamics of a Brownian particle in inhomogeneous space: Derivation of an alternative model

NASA Astrophysics Data System (ADS)

Bhattacharyay, A.

2018-03-01

An alternative equilibrium stochastic dynamics for a Brownian particle in inhomogeneous space is derived. Such a dynamics can model the motion of a complex molecule in its conformation space when in equilibrium with a uniform heat bath. The derivation is done by a simple generalization of the formulation due to Zwanzig for a Brownian particle in homogeneous heat bath. We show that, if the system couples to different number of bath degrees of freedom at different conformations then the alternative model gets derived. We discuss results of an experiment by Faucheux and Libchaber which probably has indicated possible limitation of the Boltzmann distribution as equilibrium distribution of a Brownian particle in inhomogeneous space and propose experimental verification of the present theory using similar methods.

Nuclear spin polarized H and D by means of spin-exchange optical pumping

NASA Astrophysics Data System (ADS)

Stenger, Jörn; Grosshauser, Carsten; Kilian, Wolfgang; Nagengast, Wolfgang; Ranzenberger, Bernd; Rith, Klaus; Schmidt, Frank

1998-01-01

Optically pumped spin-exchange sources for polarized hydrogen and deuterium atoms have been demonstrated to yield high atomic flow and high electron spin polarization. For maximum nuclear polarization the source has to be operated in spin temperature equilibrium, which has already been demonstrated for hydrogen. In spin temperature equilibrium the nuclear spin polarization PI equals the electron spin polarization PS for hydrogen and is even larger than PS for deuterium. We discuss the general properties of spin temperature equilibrium for a sample of deuterium atoms. One result are the equations PI=4PS/(3+PS2) and Pzz=PSṡPI, where Pzz is the nuclear tensor polarization. Furthermore we demonstrate that the deuterium atoms from our source are in spin temperature equilibrium within the experimental accuracy.

Equilibrium pricing in an order book environment: Case study for a spin model

NASA Astrophysics Data System (ADS)

Meudt, Frederik; Schmitt, Thilo A.; Schäfer, Rudi; Guhr, Thomas

2016-07-01

When modeling stock market dynamics, the price formation is often based on an equilibrium mechanism. In real stock exchanges, however, the price formation is governed by the order book. It is thus interesting to check if the resulting stylized facts of a model with equilibrium pricing change, remain the same or, more generally, are compatible with the order book environment. We tackle this issue in the framework of a case study by embedding the Bornholdt-Kaizoji-Fujiwara spin model into the order book dynamics. To this end, we use a recently developed agent based model that realistically incorporates the order book. We find realistic stylized facts. We conclude for the studied case that equilibrium pricing is not needed and that the corresponding assumption of a ;fundamental; price may be abandoned.

Assessment of health and economic effects by PM2.5 pollution in Beijing: a combined exposure-response and computable general equilibrium analysis.

PubMed

Wang, Guizhi; Gu, SaiJu; Chen, Jibo; Wu, Xianhua; Yu, Jun

2016-12-01

Assessment of the health and economic impacts of PM2.5 pollution is of great importance for urban air pollution prevention and control. In this study, we evaluate the damage of PM2.5 pollution using Beijing as an example. First, we use exposure-response functions to estimate the adverse health effects due to PM2.5 pollution. Then, the corresponding labour loss and excess medical expenditure are computed as two conducting variables. Finally, different from the conventional valuation methods, this paper introduces the two conducting variables into the computable general equilibrium (CGE) model to assess the impacts on sectors and the whole economic system caused by PM2.5 pollution. The results show that, substantial health effects of the residents in Beijing from PM2.5 pollution occurred in 2013, including 20,043 premature deaths and about one million other related medical cases. Correspondingly, using the 2010 social accounting data, Beijing gross domestic product loss due to the health impact of PM2.5 pollution is estimated as 1286.97 (95% CI: 488.58-1936.33) million RMB. This demonstrates that PM2.5 pollution not only has adverse health effects, but also brings huge economic loss.

Medical imaging technology shock and volatility of macro economics: Analysis using a three-sector dynamical stochastic general equilibrium REC model.

PubMed

Han, Shurong; Huang, Yeqing

2017-07-07

The study analysed the medical imaging technology business cycle from 1981 to 2009 and found that the volatility of consumption in Chinese medical imaging business was higher than that of the developed countries. The volatility of gross domestic product (GDP) and the correlation between consumption and GDP is also higher than that of the developed countries. Prior to the early 1990s the volatility of consumption is even higher than GDP. This fact makes it difficult to explain the volatile market using the standard one sector real economic cycle (REC) model. Contrary to the other domestic studies, this study considers a three-sector dynamical stochastic general equilibrium REC model. In this model there are two consumption sectors, whereby one is labour intensive and another is capital intensive. The more capital intensive investment sector only introduces technology shocks in the medical imaging market. Our response functions and Monte-Carlo simulation results show that the model can explain 90% of the volatility of consummation relative to GDP, and explain the correlation between consumption and GDP. The results demonstrated the significant correlation between the technological reform in medical imaging and volatility in the labour market on Chinese macro economy development.

On the structure and statistical theory of turbulence of extended magnetohydrodynamics

DOE PAGES

Miloshevich, George; Lingam, Manasvi; Morrison, Philip J.

2017-01-16

Recent progress regarding the noncanonical Hamiltonian formulation of extended magnetohydrodynamics (XMHD), a model with Hall drift and electron inertia, is summarized. The advantages of the Hamiltonian approach are invoked to study some general properties of XMHD turbulence, and to compare them against their ideal MHD counterparts. For instance, the helicity flux transfer rates for XMHD are computed, and Liouville's theorem for this model is also verified. The latter is used, in conjunction with the absolute equilibrium states, to arrive at the spectra for the invariants, and to determine the direction of the cascades, e.g., generalizations of the well-known ideal MHDmore » inverse cascade of magnetic helicity. After a similar analysis is conducted for XMHD by inspecting second order structure functions and absolute equilibrium states, a couple of interesting results emerge. When cross helicity is taken to be ignorable, the inverse cascade of injected magnetic helicity also occurs in the Hall MHD range-this is shown to be consistent with previous results in the literature. In contrast, in the inertial MHD range, viz at scales smaller than the electron skin depth, all spectral quantities are expected to undergo direct cascading. Finally, the consequences and relevance of our results in space and astrophysical plasmas are also briefly discussed.« less

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.

Some General Thoughts about Broken Symmetry.

DTIC Science & Technology

1981-01-21

to what extent one may generalize to random systems and to ’dissipative structures’. Thermal equilibrium broken symmetry is characterized by an order...stable defects. We conjecture what may be the consequences of relaxing these assumptions. (Author)

An equilibrium analysis of the land use structure in the Yunnan Province, China

NASA Astrophysics Data System (ADS)

van Aken, H. M.; van Veldhoven, A. K.; Veth, C.; de Ruijter, W. P. M.; van Leeuwen, P. J.; Drijfhout, S. S.; Whittle, C. P.; Rouault, M.

2014-06-01

Global land use structure is changing rapidly due to unceasing population growth and accelerated urbanization, which leads to fierce competition between the rigid demand for built-up area and the protection of cultivated land, forest, and grassland. It has been a great challenge to realize the sustainable development of land resources. Based on a computable general equilibrium model of land use change with a social accounting matrix dataset, this study implemented an equilibrium analysis of the land use structure in the Yunnan Province during the period of 2008-2020 under three scenarios, the baseline scenario, low TFP (total factor productivity) scenario, and high TFP scenario. The results indicated that under all three scenarios, area of cultivated land declined significantly along with a remarkable expansion of built-up area, while areas of forest, grassland, and unused land increased slightly. The growth rate of TFP had first negative and then positive effects on the expansion of built-up area and decline of cultivated land as it increased. Moreover, the simulated changes of both cultivated land and built-up area were the biggest under the low TFP scenario, and far exceeded the limit in the Overall Plan for Land Utilization in the Yunnan Province in 2020. The scenario-based simulation results are of important reference value for policy-makers in making land use decisions, balancing the fierce competition between the protection of cultivated land and the increasing demand for built-up area, and guaranteeing food security, ecological security, and the sustainable development of land resources.

An equilibrium analysis of the land use structure in the Yunnan Province, China

NASA Astrophysics Data System (ADS)

Luo, Jiao; Zhan, Jinyan; Lin, Yingzhi; Zhao, Chunhong

2014-09-01

Global land use structure is changing rapidly due to unceasing population growth and accelerated urbanization, which leads to fierce competition between the rigid demand for built-up area and the protection of cultivated land, forest, and grassland. It has been a great challenge to realize the sustainable development of land resources. Based on a computable general equilibrium model of land use change with a social accounting matrix dataset, this study implemented an equilibrium analysis of the land use structure in the Yunnan Province during the period of 2008-2020 under three scenarios, the baseline scenario, low TFP (total factor productivity) scenario, and high TFP scenario. The results indicated that under all three scenarios, area of cultivated land declined significantly along with a remarkable expansion of built-up area, while areas of forest, grassland, and unused land increased slightly. The growth rate of TFP had first negative and then positive effects on the expansion of built-up area and decline of cultivated land as it increased. Moreover, the simulated changes of both cultivated land and built-up area were the biggest under the low TFP scenario, and far exceeded the limit in the Overall Plan for Land Utilization in the Yunnan Province in 2020. The scenario-based simulation results are of important reference value for policy-makers in making land use decisions, balancing the fierce competition between the protection of cultivated land and the increasing demand for built-up area, and guaranteeing food security, ecological security, and the sustainable development of land resources.

Nonlinear Dynamic Models in Advanced Life Support

NASA Technical Reports Server (NTRS)

Jones, Harry

2002-01-01

To facilitate analysis, ALS systems are often assumed to be linear and time invariant, but they usually have important nonlinear and dynamic aspects. Nonlinear dynamic behavior can be caused by time varying inputs, changes in system parameters, nonlinear system functions, closed loop feedback delays, and limits on buffer storage or processing rates. Dynamic models are usually cataloged according to the number of state variables. The simplest dynamic models are linear, using only integration, multiplication, addition, and subtraction of the state variables. A general linear model with only two state variables can produce all the possible dynamic behavior of linear systems with many state variables, including stability, oscillation, or exponential growth and decay. Linear systems can be described using mathematical analysis. Nonlinear dynamics can be fully explored only by computer simulations of models. Unexpected behavior is produced by simple models having only two or three state variables with simple mathematical relations between them. Closed loop feedback delays are a major source of system instability. Exceeding limits on buffer storage or processing rates forces systems to change operating mode. Different equilibrium points may be reached from different initial conditions. Instead of one stable equilibrium point, the system may have several equilibrium points, oscillate at different frequencies, or even behave chaotically, depending on the system inputs and initial conditions. The frequency spectrum of an output oscillation may contain harmonics and the sums and differences of input frequencies, but it may also contain a stable limit cycle oscillation not related to input frequencies. We must investigate the nonlinear dynamic aspects of advanced life support systems to understand and counter undesirable behavior.

Primal-dual methods of shape sensitivity analysis for curvilinear cracks with nonpenetration

NASA Astrophysics Data System (ADS)

Kovtunenko, V. A.

2006-10-01

Based on a level-set description of a crack moving with a given velocity, the problem of shape perturb-ation of the crack is considered. Nonpenetration conditions are imposed between opposite crack surfaces which result in a constrained minimization problem describing equilibrium of a solid with the crack. We suggest a minimax formulation of the state problem thus allowing curvilinear (nonplanar) cracks for the consideration. Utilizing primal-dual methods of shape sensitivity analysis we obtain the general formula for a shape derivative of the potential energy, which describes an energy-release rate for the curvilinear cracks. The conditions sufficient to rewrite it in the form of a path-independent integral (J-integral) are derived.

Self-assembly of metal nanostructures on binary alloy surfaces

PubMed Central

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

2011-01-01

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

Rapid computation of chemical equilibrium composition - An application to hydrocarbon combustion

NASA Technical Reports Server (NTRS)

Erickson, W. D.; Prabhu, R. K.

1986-01-01

A scheme for rapidly computing the chemical equilibrium composition of hydrocarbon combustion products is derived. A set of ten governing equations is reduced to a single equation that is solved by the Newton iteration method. Computation speeds are approximately 80 times faster than the often used free-energy minimization method. The general approach also has application to many other chemical systems.

Identifying Liquid-Gas System Misconceptions and Addressing Them Using a Laboratory Exercise on Pressure-Temperature Diagrams of a Mixed Gas Involving Liquid-Vapor Equilibrium

ERIC Educational Resources Information Center

Yoshikawa, Masahiro; Koga, Nobuyoshi

2016-01-01

This study focuses on students' understandings of a liquid-gas system with liquid-vapor equilibrium in a closed system using a pressure-temperature ("P-T") diagram. By administrating three assessment questions concerning the "P-T" diagrams of liquid-gas systems to students at the beginning of undergraduate general chemistry…

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

Pugliese, D.; Stuchlík, Z., E-mail: d.pugliese.physics@gmail.com, E-mail: zdenek.stuchlik@physics.cz

We analyze the possibility that several instability points may be formed, due to the Paczyński mechanism of violation of mechanical equilibrium, in the orbiting matter around a supermassive Kerr black hole. We consider a recently proposed model of a ringed accretion disk, made up by several tori (rings) that can be corotating or counter-rotating relative to the Kerr attractor due to the history of the accretion process. Each torus is governed by the general relativistic hydrodynamic Boyer condition of equilibrium configurations of rotating perfect fluids. We prove that the number of the instability points is generally limited and depends onmore » the dimensionless spin of the rotating attractor.« less

Global threshold dynamics of an SIVS model with waning vaccine-induced immunity and nonlinear incidence.

PubMed

Yang, Junyuan; Martcheva, Maia; Wang, Lin

2015-10-01

Vaccination is the most effective method of preventing the spread of infectious diseases. For many diseases, vaccine-induced immunity is not life long and the duration of immunity is not always fixed. In this paper, we propose an SIVS model taking the waning of vaccine-induced immunity and general nonlinear incidence into consideration. Our analysis shows that the model exhibits global threshold dynamics in the sense that if the basic reproduction number is less than 1, then the disease-free equilibrium is globally asymptotically stable implying the disease dies out; while if the basic reproduction number is larger than 1, then the endemic equilibrium is globally asymptotically stable indicating that the disease persists. This global threshold result indicates that if the vaccination coverage rate is below a critical value, then the disease always persists and only if the vaccination coverage rate is above the critical value, the disease can be eradicated. Copyright © 2015 Elsevier Inc. All rights reserved.

Forcing, feedbacks and climate sensitivity in CMIP5 coupled atmosphere-ocean climate models

DOE PAGES

Andrews, Timothy; Gregory, Jonathan M.; Webb, Mark J.; ...

2012-05-15

We quantify forcing and feedbacks across available CMIP5 coupled atmosphere-ocean general circulation models (AOGCMs) by analysing simulations forced by an abrupt quadrupling of atmospheric carbon dioxide concentration. This is the first application of the linear forcing-feedback regression analysis of Gregory et al. (2004) to an ensemble of AOGCMs. The range of equilibrium climate sensitivity is 2.1–4.7 K. Differences in cloud feedbacks continue to be important contributors to this range. Some models show small deviations from a linear dependence of top-of-atmosphere radiative fluxes on global surface temperature change. We show that this phenomenon largely arises from shortwave cloud radiative effects overmore » the ocean and is consistent with independent estimates of forcing using fixed sea-surface temperature methods. Moreover, we suggest that future research should focus more on understanding transient climate change, including any time-scale dependence of the forcing and/or feedback, rather than on the equilibrium response to large instantaneous forcing.« less

Risk of population extinction from fixation of deleterious and reverse mutations.

PubMed

Lande, R

1998-01-01

A model is developed for alternate fixations of mildly deleterious and wild-type alleles arising by forward and reverse mutation in a finite population. For almost all parameter values, this gives an equilibrium load that agrees closely with the general expression derived from diffusion theory. Nearly neutral mutations with selection coefficient a few times larger than 1/(2N(e)) do the most damage by increasing the equilibrium load. The model of alternate fixations facilitates dynamical analysis of the expected load and the mean time to extinction in a population that has been suddenly reduced from a very large size to a small size. Reverse mutation can substantially improve population viability, increasing the mean time to extinction by an order of magnitude or more, but because many mutations are irreversible the effects may not be large. Populations with initially high mean fitness and small effective size, N(e) below a few hundred individuals, may be at serious risk of extinction from fixation of deleterious mutations within 10(3) to 10(4) generations.

Consistent multiphase-field theory for interface driven multidomain dynamics

NASA Astrophysics Data System (ADS)

Tóth, Gyula I.; Pusztai, Tamás; Gránásy, László

2015-11-01

We present a multiphase-field theory for describing pattern formation in multidomain and/or multicomponent systems. The construction of the free energy functional and the dynamic equations is based on criteria that ensure mathematical and physical consistency. We first analyze previous multiphase-field theories and identify their advantageous and disadvantageous features. On the basis of this analysis, we introduce a way of constructing the free energy surface and derive a generalized multiphase description for arbitrary number of phases (or domains). The presented approach retains the variational formalism, reduces (or extends) naturally to lower (or higher) number of fields on the level of both the free energy functional and the dynamic equations, enables the use of arbitrary pairwise equilibrium interfacial properties, penalizes multiple junctions increasingly with the number of phases, ensures non-negative entropy production and the convergence of the dynamic solutions to the equilibrium solutions, and avoids the appearance of spurious phases on binary interfaces. The approach is tested for multicomponent phase separation and grain coarsening.

Local nature of impurity induced spin-orbit torques

NASA Astrophysics Data System (ADS)

Nikolaev, Sergey; Kalitsov, Alan; Chshiev, Mairbec; Mryasov, Oleg

Spin-orbit torques are of a great interest due to their potential applications for spin electronics. Generally, it originates from strong spin orbit coupling of heavy 4d/5d elements and its mechanism is usually attributed either to the Spin Hall effect or Rashba spin-orbit coupling. We have developed a quantum-mechanical approach based on the non-equilibrium Green's function formalism and tight binding Hamiltonian model to study spin-orbit torques and extended our theory for the case of extrinsic spin-orbit coupling induced by impurities. For the sake of simplicity, we consider a magnetic material on a two dimensional lattice with a single non-magnetic impurity. However, our model can be easily extended for three dimensional layered heterostructures. Based on our calculations, we present the detailed analysis of the origin of local spin-orbit torques and persistent charge currents around the impurity, that give rise to spin-orbit torques even in equilibrium and explain the existence of anisotropy.

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…

Analyzing slowly exchanging protein conformations by ion mobility mass spectrometry: study of the dynamic equilibrium of prolyl oligopeptidase.

PubMed

López, Abraham; Vilaseca, Marta; Madurga, Sergio; Varese, Monica; Tarragó, Teresa; Giralt, Ernest

2016-07-01

Ion mobility mass spectrometry (IMMS) is a biophysical technique that allows the separation of isobaric species on the basis of their size and shape. The high separation capacity, sensitivity and relatively fast time scale measurements confer IMMS great potential for the study of proteins in slow (µs-ms) conformational equilibrium in solution. However, the use of this technique for examining dynamic proteins is still not generalized. One of the major limitations is the instability of protein ions in the gas phase, which raises the question as to what extent the structures detected reflect those in solution. Here, we addressed this issue by analyzing the conformational landscape of prolyl oligopeptidase (POP) - a model of a large dynamic enzyme in the µs-ms range - by native IMMS and compared the results obtained in the gas phase with those obtained in solution. In order to interpret the experimental results, we used theoretical simulations. In addition, the stability of POP gaseous ions was explored by charge reduction and collision-induced unfolding experiments. Our experiments disclosed two species of POP in the gas phase, which correlated well with the open and closed conformations in equilibrium in solution; moreover, a gas-phase collapsed form of POP was also detected. Therefore, our findings not only support the potential of IMMS for the study of multiple co-existing conformations of large proteins in slow dynamic equilibrium in solution but also stress the need for careful data analysis to avoid artifacts. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

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.

A rumor transmission model with incubation in social networks

NASA Astrophysics Data System (ADS)

Jia, Jianwen; Wu, Wenjiang

2018-02-01

In this paper, we propose a rumor transmission model with incubation period and constant recruitment in social networks. By carrying out an analysis of the model, we study the stability of rumor-free equilibrium and come to the local stable condition of the rumor equilibrium. We use the geometric approach for ordinary differential equations for showing the global stability of the rumor equilibrium. And when ℜ0 = 1, the new model occurs a transcritical bifurcation. Furthermore, numerical simulations are used to support the analysis. At last, some conclusions are presented.

Analysis of gene network robustness based on saturated fixed point attractors

PubMed Central

2014-01-01

The analysis of gene network robustness to noise and mutation is important for fundamental and practical reasons. Robustness refers to the stability of the equilibrium expression state of a gene network to variations of the initial expression state and network topology. Numerical simulation of these variations is commonly used for the assessment of robustness. Since there exists a great number of possible gene network topologies and initial states, even millions of simulations may be still too small to give reliable results. When the initial and equilibrium expression states are restricted to being saturated (i.e., their elements can only take values 1 or −1 corresponding to maximum activation and maximum repression of genes), an analytical gene network robustness assessment is possible. We present this analytical treatment based on determination of the saturated fixed point attractors for sigmoidal function models. The analysis can determine (a) for a given network, which and how many saturated equilibrium states exist and which and how many saturated initial states converge to each of these saturated equilibrium states and (b) for a given saturated equilibrium state or a given pair of saturated equilibrium and initial states, which and how many gene networks, referred to as viable, share this saturated equilibrium state or the pair of saturated equilibrium and initial states. We also show that the viable networks sharing a given saturated equilibrium state must follow certain patterns. These capabilities of the analytical treatment make it possible to properly define and accurately determine robustness to noise and mutation for gene networks. Previous network research conclusions drawn from performing millions of simulations follow directly from the results of our analytical treatment. Furthermore, the analytical results provide criteria for the identification of model validity and suggest modified models of gene network dynamics. The yeast cell-cycle network is used as an illustration of the practical application of this analytical treatment. PMID:24650364

Teaching Chemical Equilibrium with the Jigsaw Technique

NASA Astrophysics Data System (ADS)

Doymus, Kemal

2008-03-01

This study investigates the effect of cooperative learning (jigsaw) versus individual learning methods on students’ understanding of chemical equilibrium in a first-year general chemistry course. This study was carried out in two different classes in the department of primary science education during the 2005-2006 academic year. One of the classes was randomly assigned as the non-jigsaw group (control) and other as the jigsaw group (cooperative). Students participating in the jigsaw group were divided into four “home groups” since the topic chemical equilibrium is divided into four subtopics (Modules A, B, C and D). Each of these home groups contained four students. The groups were as follows: (1) Home Group A (HGA), representin g the equilibrium state and quantitative aspects of equilibrium (Module A), (2) Home Group B (HGB), representing the equilibrium constant and relationships involving equilibrium constants (Module B), (3) Home Group C (HGC), representing Altering Equilibrium Conditions: Le Chatelier’s principle (Module C), and (4) Home Group D (HGD), representing calculations with equilibrium constants (Module D). The home groups then broke apart, like pieces of a jigsaw puzzle, and the students moved into jigsaw groups consisting of members from the other home groups who were assigned the same portion of the material. The jigsaw groups were then in charge of teaching their specific subtopic to the rest of the students in their learning group. The main data collection tool was a Chemical Equilibrium Achievement Test (CEAT), which was applied to both the jigsaw and non-jigsaw groups The results indicated that the jigsaw group was more successful than the non-jigsaw group (individual learning method).

Hidden symmetries and equilibrium properties of multiplicative white-noise stochastic processes

NASA Astrophysics Data System (ADS)

González Arenas, Zochil; Barci, Daniel G.

2012-12-01

Multiplicative white-noise stochastic processes continue to attract attention in a wide area of scientific research. The variety of prescriptions available for defining them makes the development of general tools for their characterization difficult. In this work, we study equilibrium properties of Markovian multiplicative white-noise processes. For this, we define the time reversal transformation for such processes, taking into account that the asymptotic stationary probability distribution depends on the prescription. Representing the stochastic process in a functional Grassmann formalism, we avoid the necessity of fixing a particular prescription. In this framework, we analyze equilibrium properties and study hidden symmetries of the process. We show that, using a careful definition of the equilibrium distribution and taking into account the appropriate time reversal transformation, usual equilibrium properties are satisfied for any prescription. Finally, we present a detailed deduction of a covariant supersymmetric formulation of a multiplicative Markovian white-noise process and study some of the constraints that it imposes on correlation functions using Ward-Takahashi identities.

Competitive Cyber-Insurance and Internet Security

NASA Astrophysics Data System (ADS)

Shetty, Nikhil; Schwartz, Galina; Felegyhazi, Mark; Walrand, Jean

This paper investigates how competitive cyber-insurers affect network security and welfare of the networked society. In our model, a user's probability to incur damage (from being attacked) depends on both his security and the network security, with the latter taken by individual users as given. First, we consider cyberinsurers who cannot observe (and thus, affect) individual user security. This asymmetric information causes moral hazard. Then, for most parameters, no equilibrium exists: the insurance market is missing. Even if an equilibrium exists, the insurance contract covers only a minor fraction of the damage; network security worsens relative to the no-insurance equilibrium. Second, we consider insurers with perfect information about their users' security. Here, user security is perfectly enforceable (zero cost); each insurance contract stipulates the required user security. The unique equilibrium contract covers the entire user damage. Still, for most parameters, network security worsens relative to the no-insurance equilibrium. Although cyber-insurance improves user welfare, in general, competitive cyber-insurers fail to improve network security.

Macroscopic Fluctuation Theory for Stationary Non-Equilibrium States

NASA Astrophysics Data System (ADS)

Bertini, L.; de Sole, A.; Gabrielli, D.; Jona-Lasinio, G.; Landim, C.

2002-05-01

We formulate a dynamical fluctuation theory for stationary non-equilibrium states (SNS) which is tested explicitly in stochastic models of interacting particles. In our theory a crucial role is played by the time reversed dynamics. Within this theory we derive the following results: the modification of the Onsager-Machlup theory in the SNS; a general Hamilton-Jacobi equation for the macroscopic entropy; a non-equilibrium, nonlinear fluctuation dissipation relation valid for a wide class of systems; an H theorem for the entropy. We discuss in detail two models of stochastic boundary driven lattice gases: the zero range and the simple exclusion processes. In the first model the invariant measure is explicitly known and we verify the predictions of the general theory. For the one dimensional simple exclusion process, as recently shown by Derrida, Lebowitz, and Speer, it is possible to express the macroscopic entropy in terms of the solution of a nonlinear ordinary differential equation; by using the Hamilton-Jacobi equation, we obtain a logically independent derivation of this result.

Universality of electronic friction. II. Equivalence of the quantum-classical Liouville equation approach with von Oppen's nonequilibrium Green's function methods out of equilibrium

NASA Astrophysics Data System (ADS)

Dou, Wenjie; Subotnik, Joseph E.

2018-02-01

In a recent publication [W. Dou et al., Phys. Rev. Lett. 119, 046001 (2017), 10.1103/PhysRevLett.119.046001], using the quantum-classical Liouville equation (QCLE), we derived a very general form for the electronic friction felt by a molecule moving near one or many metal surfaces. Moreover, we have already proved the equivalence of the QCLE electronic friction with the Head-Gordon-Tully model as well as a generalized version of von Oppen's nonequilibrium Green's function (NEGF) method at equilibrium [W. Dou and J. E. Subotnik, Phys. Rev. B 96, 104305 (2017), 10.1103/PhysRevB.96.104305]. In the present paper, we now further prove the equivalence between the QCLE friction and the NEGF friction for the case of multiple metal surfaces and an out-of-equilibrium electronic current without electron-electron interactions. The present results reinforce our recent claim that there is only one universal electronic friction tensor arising from the Born-Oppenheimer approximation.

Geologic map of the Agnesi quadrangle (V-45), Venus

USGS Publications Warehouse

Hansen, Vicki L.; Tharalson, Erik R.

2014-01-01

Two general classes of hypotheses have emerged to address the near random spatial distribution of ~970 apparently pristine impact craters across the surface of Venus: (1) catastrophic/episodic resurfacing and (2) equilibrium/evolutionary resurfacing. Catastrophic/episodic hypotheses propose that a global-scale, temporally punctuated event or events dominated Venus’ evolution and that the generally uniform impact crater distribution (Schaber and others, 1992; Phillips and others, 1992; Herrick and others, 1997) reflects craters that accumulated during relative global quiescence since that event (for example, Strom and others, 1994; Herrick, 1994; Turcotte and others, 1999). Equilibrium/evolutionary hypotheses suggest instead that the near random crater distribution results from relatively continuous, but spatially localized, resurfacing in which volcanic and (or) tectonic processes occur across the planet through time, although the style of operative processes may have varied temporally and spatially (for example, Phillips and others, 1992; Guest and Stofan, 1999; Hansen and Young, 2007). Geologic relations within the map area allow us to test the catastrophic/episodic versus equilibrium/evolutionary resurfacing hypotheses.

Cooperativity in self-limiting equilibrium self-associating systems

NASA Astrophysics Data System (ADS)

Freed, Karl F.

2012-11-01

A wide variety of highly cooperative self-assembly processes in biological and synthetic systems involve the assembly of a large number (m) of units into clusters, with m narrowly peaked about a large size m0 ≫ 1 and with a second peak centered about the m = 1 unassembled monomers. While very specific models have been proposed for the assembly of, for example, viral capsids and core-shell micelles of ß-casein, no available theory describes a thermodynamically general mechanism for this double peaked, highly cooperative equilibrium assembly process. This study provides a general mechanism for these cooperative processes by developing a minimal Flory-Huggins type theory. Beginning from the simplest non-cooperative, free association model in which the equilibrium constant for addition of a monomer to a cluster is independent of cluster size, the new model merely allows more favorable growth for clusters of intermediate sizes. The theory is illustrated by computing the phase diagram for cases of self-assembly on cooling or heating and for the mass distribution of the two phases.

A Nonequilibrium Rate Formula for Collective Motions of Complex Molecular Systems

NASA Astrophysics Data System (ADS)

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

2010-09-01

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

Exact mapping between different dynamics of isotropically trapped quantum gases

NASA Astrophysics Data System (ADS)

Wamba, Etienne; Pelster, Axel; Anglin, James R.

2016-05-01

Experiments on trapped quantum gases can probe challenging regimes of quantum many-body dynamics, where strong interactions or non-equilibrium states prevent exact theoretical treatment. In this talk, we present a class of exact mappings between all the observables of different experiments, under the experimentally attainable conditions that the gas particles interact via a homogeneously scaling two-body potential which is in general time-dependent, and are confined in an isotropic harmonic trap. We express our result through an identity relating second-quantized field operators in the Heisenberg picture of quantum mechanics which makes it general. It applies to arbitrary measurements on possibly multi-component Bose or Fermi gases in arbitrary initial quantum states, no matter how highly excited or far from equilibrium. We use an example to show how the results of two different and currently feasible experiments can be mapped onto each other by our spacetime transformation. DAMOP sorting category: 6.11 Nonlinear dynamics and out-of-equilibrium trapped gases EW acknowledge the financial support from the Alexander von Humboldt foundation.

On Nash Equilibrium and Evolutionarily Stable States That Are Not Characterised by the Folk Theorem

PubMed Central

Li, Jiawei; Kendall, Graham

2015-01-01

In evolutionary game theory, evolutionarily stable states are characterised by the folk theorem because exact solutions to the replicator equation are difficult to obtain. It is generally assumed that the folk theorem, which is the fundamental theory for non-cooperative games, defines all Nash equilibria in infinitely repeated games. Here, we prove that Nash equilibria that are not characterised by the folk theorem do exist. By adopting specific reactive strategies, a group of players can be better off by coordinating their actions in repeated games. We call it a type-k equilibrium when a group of k players coordinate their actions and they have no incentive to deviate from their strategies simultaneously. The existence and stability of the type-k equilibrium in general games is discussed. This study shows that the sets of Nash equilibria and evolutionarily stable states have greater cardinality than classic game theory has predicted in many repeated games. PMID:26288088

A Generalized Multi-Phase Framework for Modeling Cavitation in Cryogenic Fluids

NASA Technical Reports Server (NTRS)

Dorney, Dan (Technical Monitor); Hosangadi, Ashvin; Ahuja, Vineet

2003-01-01

A generalized multi-phase formulation for cavitation in fluids operating at temperatures elevated relative to their critical temperatures is presented. The thermal effects and the accompanying property variations due to phase change are modeled rigorously. Thermal equilibrium is assumed and fluid thermodynamic properties are specified along the saturation line using the NIST-12 databank. Fundamental changes in the physical characteristics of the cavity when thermal effects become pronounced are identified; the cavity becomes more porous, the interface less distinct, and has increased entrainment when temperature variations are present. Quantitative estimates of temperature and pressure depressions in both liquid nitrogen and liquid hydrogen were computed and compared with experimental data of Hord for hydrofoils. Excellent estimates of the leading edge temperature and pressure depression were obtained while the comparisons in the cavity closure region were reasonable. Liquid nitrogen cavities were consistently found to be in thermal equilibrium while liquid hydrogen cavities exhibited small, but distinct, non-equilibrium effects.

Generalized hydrodynamics and non-equilibrium steady states in integrable many-body quantum systems

NASA Astrophysics Data System (ADS)

Vasseur, Romain; Bulchandani, Vir; Karrasch, Christoph; Moore, Joel

The long-time dynamics of thermalizing many-body quantum systems can typically be described in terms of a conventional hydrodynamics picture that results from the decay of all but a few slow modes associated with standard conservation laws (such as particle number, energy, or momentum). However, hydrodynamics is expected to fail for integrable systems that are characterized by an infinite number of conservation laws, leading to unconventional transport properties and to complex non-equilibrium states beyond the traditional dogma of statistical mechanics. In this talk, I will describe recent attempts to understand such stationary states far from equilibrium using a generalized hydrodynamics picture. I will discuss the consistency of ``Bethe-Boltzmann'' kinetic equations with linear response Drude weights and with density-matrix renormalization group calculations. This work was supported by the Department of Energy through the Quantum Materials program (R. V.), NSF DMR-1206515, AFOSR MURI and a Simons Investigatorship (J. E. M.), DFG through the Emmy Noether program KA 3360/2-1 (C. K.).

Equilibrium statistical-thermal models in high-energy physics

NASA Astrophysics Data System (ADS)

Tawfik, Abdel Nasser

2014-05-01

We review some recent highlights from the applications of statistical-thermal models to different experimental measurements and lattice QCD thermodynamics that have been made during the last decade. We start with a short review of the historical milestones on the path of constructing statistical-thermal models for heavy-ion physics. We discovered that Heinz Koppe formulated in 1948, an almost complete recipe for the statistical-thermal models. In 1950, Enrico Fermi generalized this statistical approach, in which he started with a general cross-section formula and inserted into it, the simplifying assumptions about the matrix element of the interaction process that likely reflects many features of the high-energy reactions dominated by density in the phase space of final states. In 1964, Hagedorn systematically analyzed the high-energy phenomena using all tools of statistical physics and introduced the concept of limiting temperature based on the statistical bootstrap model. It turns to be quite often that many-particle systems can be studied with the help of statistical-thermal methods. The analysis of yield multiplicities in high-energy collisions gives an overwhelming evidence for the chemical equilibrium in the final state. The strange particles might be an exception, as they are suppressed at lower beam energies. However, their relative yields fulfill statistical equilibrium, as well. We review the equilibrium statistical-thermal models for particle production, fluctuations and collective flow in heavy-ion experiments. We also review their reproduction of the lattice QCD thermodynamics at vanishing and finite chemical potential. During the last decade, five conditions have been suggested to describe the universal behavior of the chemical freeze-out parameters. The higher order moments of multiplicity have been discussed. They offer deep insights about particle production and to critical fluctuations. Therefore, we use them to describe the freeze-out parameters and suggest the location of the QCD critical endpoint. Various extensions have been proposed in order to take into consideration the possible deviations of the ideal hadron gas. We highlight various types of interactions, dissipative properties and location-dependences (spatial rapidity). Furthermore, we review three models combining hadronic with partonic phases; quasi-particle model, linear sigma model with Polyakov potentials and compressible bag model.

Computational Approaches to the Chemical Equilibrium Constant in Protein-ligand Binding.

PubMed

Montalvo-Acosta, Joel José; Cecchini, Marco

2016-12-01

The physiological role played by protein-ligand recognition has motivated the development of several computational approaches to the ligand binding affinity. Some of them, termed rigorous, have a strong theoretical foundation but involve too much computation to be generally useful. Some others alleviate the computational burden by introducing strong approximations and/or empirical calibrations, which also limit their general use. Most importantly, there is no straightforward correlation between the predictive power and the level of approximation introduced. Here, we present a general framework for the quantitative interpretation of protein-ligand binding based on statistical mechanics. Within this framework, we re-derive self-consistently the fundamental equations of some popular approaches to the binding constant and pinpoint the inherent approximations. Our analysis represents a first step towards the development of variants with optimum accuracy/efficiency ratio for each stage of the drug discovery pipeline. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

SIS and SIR epidemic models under virtual dispersal

PubMed Central

Bichara, Derdei; Kang, Yun; Castillo-Chavez, Carlos; Horan, Richard; Perrings, Charles

2015-01-01

We develop a multi-group epidemic framework via virtual dispersal where the risk of infection is a function of the residence time and local environmental risk. This novel approach eliminates the need to define and measure contact rates that are used in the traditional multi-group epidemic models with heterogeneous mixing. We apply this approach to a general n-patch SIS model whose basic reproduction number R0 is computed as a function of a patch residence-times matrix ℙ. Our analysis implies that the resulting n-patch SIS model has robust dynamics when patches are strongly connected: there is a unique globally stable endemic equilibrium when R0 > 1 while the disease free equilibrium is globally stable when R0 ≤ 1. Our further analysis indicates that the dispersal behavior described by the residence-times matrix ℙ has profound effects on the disease dynamics at the single patch level with consequences that proper dispersal behavior along with the local environmental risk can either promote or eliminate the endemic in particular patches. Our work highlights the impact of residence times matrix if the patches are not strongly connected. Our framework can be generalized in other endemic and disease outbreak models. As an illustration, we apply our framework to a two-patch SIR single outbreak epidemic model where the process of disease invasion is connected to the final epidemic size relationship. We also explore the impact of disease prevalence driven decision using a phenomenological modeling approach in order to contrast the role of constant versus state dependent ℙ on disease dynamics. PMID:26489419

Stability of differential susceptibility and infectivity epidemic models

PubMed Central

Bonzi, B.; Fall, A. A.; Iggidr, Abderrahman; Sallet, Gauthier

2011-01-01

We introduce classes of differential susceptibility and infectivity epidemic models. These models address the problem of flows between the different susceptible, infectious and infected compartments and differential death rates as well. We prove the global stability of the disease free equilibrium when the basic reproduction ratio ≤ 1 and the existence and uniqueness of an endemic equilibrium when > 1. We also prove the global asymptotic stability of the endemic equilibrium for a differential susceptibility and staged progression infectivity model, when > 1. Our results encompass and generalize those of [18, 22]. AMS Subject Classification : 34A34,34D23,34D40,92D30 PMID:20148330

Equilibrium figures inside the dark-matter ring and the shapes of elliptical galaxies

NASA Astrophysics Data System (ADS)

Kondratyev, B. P.; Trubitsyna, N. G.; Kireeva, E. N.

We solve the general problem of the theory of equilibrium figures and analyze two classes of liquid rotating gravitating figures residing inside a gravitating ring or torus. These figures form families of sequences of generalized oblate spheroids and triaxial ellipsoids, which at the lower limit of the tidal parameter α = 0 have the form of the Maclaurin spheroids and the Jacobi ellipsoids. In intermediate cases 0 < α ≤ αmax each new sequence of axisymmetric equilibrium figures has two non-rotating boundary spheroids. At the upper limit αmax/(π Gρ ) = 0.1867 the sequence degenerates into a single non-rotating spheroid with the eccentricity {e cr} ≈ 0.96 corresponding to the flattening limit of elliptical galaxies (E7). We also perform a detailed study of the sequences of generalized triaxial ellipsoids and find bifurcation points of triaxial ellipsoids in the sequences of generalized spheroids. We use this method to explain the shapes of E-galaxies. According to observations, very slowly rotating oblate E-type galaxies are known that have the shapes, which, because of instability, cannot be supported by velocity dispersion anisotropy exclusively. The hypothesis of a massive dark-matter outer ring requires no extreme anisotropy of pressure; it not only explains the shape of these elliptical galaxies, but also sheds new light on the riddle of the ellipticity limit (E7) of elliptical galaxies.

Role of delay and screening in controlling AIDS

NASA Astrophysics Data System (ADS)

Chauhan, Sudipa; Bhatia, Sumit Kaur; Gupta, Surbhi

2016-06-01

We propose a non-linear HIV/ AIDS model to analyse the spread and control of HIV/AIDS. The population is divided into three classes, susceptible, infective and AIDS patients. The model is developed under the assumptions of vertical transmission and time delay in infective class. Time delay is also included to show sexual maturity period of infected newborns. We study dynamics of the model and obtain the reproduction number. Now to control the epidemic, we study the model where aware infective class is also added, i.e., people are made aware of their medical status by way of screening. To make the model more realistic, we consider the situation where aware infective class also interacts with other people. The model is analysed qualitatively by stability theory of ODE. Stability analysis of both disease-free and endemic equilibrium is studied based on reproduction number. Also, it is proved that if (R0)1, R1 ≤ 1 then, disease free equilibrium point is locally asymptotically stable and if (R0)1, R1 > 1 then, disease free equilibrium is unstable. Also, the stability analysis of endemic equilibrium point has been done and it is shown that for (R0)1 > 1 endemic equilibrium point is stable. Global stability analysis of endemic equilibrium point has also been done. At last, it is shown numerically that the delay in sexual maturity of infected individuals result in less number of AIDS patients.

Dynamical System Analysis of Reynolds Stress Closure Equations

NASA Technical Reports Server (NTRS)

Girimaji, Sharath S.

1997-01-01

In this paper, we establish the causality between the model coefficients in the standard pressure-strain correlation model and the predicted equilibrium states for homogeneous turbulence. We accomplish this by performing a comprehensive fixed point analysis of the modeled Reynolds stress and dissipation rate equations. The results from this analysis will be very useful for developing improved pressure-strain correlation models to yield observed equilibrium behavior.

Influence of the extrinsic curvature on two-dimensional nematic films.

PubMed

Napoli, Gaetano; Vergori, Luigi

2018-05-01

Nematic films are thin fluid structures, ideally two dimensional, endowed with an in-plane degenerate nematic order. In this paper we examine a generalization of the classical Plateau problem to an axisymmetric nematic film bounded by two coaxial parallel rings. At equilibrium, the shape of the nematic film results from the competition between surface tension, which favors the minimization of the area, and the nematic elasticity, which instead promotes the alignment of the molecules along a common direction. We find two classes of equilibrium solutions in which the molecules are uniformly aligned along the meridians or parallels. Depending on two dimensionless parameters, one related to the geometry of the film and the other to the constitutive moduli, the Gaussian curvature of the equilibrium shape may be everywhere negative, vanishing, or positive. The stability of these equilibrium configurations is investigated.

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

Ivanov, A. A., E-mail: aai@a5.kiam.ru; Martynov, A. A., E-mail: martynov@a5.kiam.ru; Medvedev, S. Yu., E-mail: medvedev@a5.kiam.ru

In the MHD tokamak plasma theory, the plasma pressure is usually assumed to be isotropic. However, plasma heating by neutral beam injection and RF heating can lead to a strong anisotropy of plasma parameters and rotation of the plasma. The development of MHD equilibrium theory taking into account the plasma inertia and anisotropic pressure began a long time ago, but until now it has not been consistently applied in computational codes for engineering calculations of the plasma equilibrium and evolution in tokamak. This paper contains a detailed derivation of the axisymmetric plasma equilibrium equation in the most general form (withmore » arbitrary rotation and anisotropic pressure) and description of the specialized version of the SPIDER code. The original method of calculation of the equilibrium with an anisotropic pressure and a prescribed rotational transform profile is proposed. Examples of calculations and discussion of the results are also presented.« less

Coupling of Higgs and Leggett modes in non-equilibrium superconductors.

PubMed

Krull, H; Bittner, N; Uhrig, G S; Manske, D; Schnyder, A P

2016-06-21

In equilibrium systems amplitude and phase collective modes are decoupled, as they are mutually orthogonal excitations. The direct detection of these Higgs and Leggett collective modes by linear-response measurements is not possible, because they do not couple directly to the electromagnetic field. In this work, using numerical exact simulations we show for the case of two-gap superconductors, that optical pump-probe experiments excite both Higgs and Leggett modes out of equilibrium. We find that this non-adiabatic excitation process introduces a strong interaction between the collective modes, which is absent in equilibrium. Moreover, we propose a type of pump-probe experiment, which allows to probe and coherently control the Higgs and Leggett modes, and thus the order parameter directly. These findings go beyond two-band superconductors and apply to general collective modes in quantum materials.

Overshoot in biological systems modelled by Markov chains: a non-equilibrium dynamic phenomenon.

PubMed

Jia, Chen; Qian, Minping; Jiang, Daquan

2014-08-01

A number of biological systems can be modelled by Markov chains. Recently, there has been an increasing concern about when biological systems modelled by Markov chains will perform a dynamic phenomenon called overshoot. In this study, the authors found that the steady-state behaviour of the system will have a great effect on the occurrence of overshoot. They showed that overshoot in general cannot occur in systems that will finally approach an equilibrium steady state. They further classified overshoot into two types, named as simple overshoot and oscillating overshoot. They showed that except for extreme cases, oscillating overshoot will occur if the system is far from equilibrium. All these results clearly show that overshoot is a non-equilibrium dynamic phenomenon with energy consumption. In addition, the main result in this study is validated with real experimental data.

Influence of the extrinsic curvature on two-dimensional nematic films

NASA Astrophysics Data System (ADS)

Napoli, Gaetano; Vergori, Luigi

2018-05-01

Nematic films are thin fluid structures, ideally two dimensional, endowed with an in-plane degenerate nematic order. In this paper we examine a generalization of the classical Plateau problem to an axisymmetric nematic film bounded by two coaxial parallel rings. At equilibrium, the shape of the nematic film results from the competition between surface tension, which favors the minimization of the area, and the nematic elasticity, which instead promotes the alignment of the molecules along a common direction. We find two classes of equilibrium solutions in which the molecules are uniformly aligned along the meridians or parallels. Depending on two dimensionless parameters, one related to the geometry of the film and the other to the constitutive moduli, the Gaussian curvature of the equilibrium shape may be everywhere negative, vanishing, or positive. The stability of these equilibrium configurations is investigated.

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.

Identifying apparent local stable isotope equilibrium in a complex non-equilibrium system.

PubMed

He, Yuyang; Cao, Xiaobin; Wang, Jianwei; Bao, Huiming

2018-02-28

Although being out of equilibrium, biomolecules in organisms have the potential to approach isotope equilibrium locally because enzymatic reactions are intrinsically reversible. A rigorous approach that can describe isotope distribution among biomolecules and their apparent deviation from equilibrium state is lacking, however. Applying the concept of distance matrix in graph theory, we propose that apparent local isotope equilibrium among a subset of biomolecules can be assessed using an apparent fractionation difference (|Δα|) matrix, in which the differences between the observed isotope composition (δ') and the calculated equilibrium fractionation factor (1000lnβ) can be more rigorously evaluated than by using a previous approach for multiple biomolecules. We tested our |Δα| matrix approach by re-analyzing published data of different amino acids (AAs) in potato and in green alga. Our re-analysis shows that biosynthesis pathways could be the reason for an apparently close-to-equilibrium relationship inside AA families in potato leaves. Different biosynthesis/degradation pathways in tubers may have led to the observed isotope distribution difference between potato leaves and tubers. The analysis of data from green algae does not support the conclusion that AAs are further from equilibrium in glucose-cultured green algae than in the autotrophic ones. Application of the |Δα| matrix can help us to locate potential reversible reactions or reaction networks in a complex system such as a metabolic system. The same approach can be broadly applied to all complex systems that have multiple components, e.g. geochemical or atmospheric systems of early Earth or other planets. Copyright © 2017 John Wiley & Sons, Ltd.

Effect of helicity on the correlation time of large scales in turbulent flows

NASA Astrophysics Data System (ADS)

Cameron, Alexandre; Alexakis, Alexandros; Brachet, Marc-Étienne

2017-11-01

Solutions of the forced Navier-Stokes equation have been conjectured to thermalize at scales larger than the forcing scale, similar to an absolute equilibrium obtained for the spectrally truncated Euler equation. Using direct numeric simulations of Taylor-Green flows and general-periodic helical flows, we present results on the probability density function, energy spectrum, autocorrelation function, and correlation time that compare the two systems. In the case of highly helical flows, we derive an analytic expression describing the correlation time for the absolute equilibrium of helical flows that is different from the E-1 /2k-1 scaling law of weakly helical flows. This model predicts a new helicity-based scaling law for the correlation time as τ (k ) ˜H-1 /2k-1 /2 . This scaling law is verified in simulations of the truncated Euler equation. In simulations of the Navier-Stokes equations the large-scale modes of forced Taylor-Green symmetric flows (with zero total helicity and large separation of scales) follow the same properties as absolute equilibrium including a τ (k ) ˜E-1 /2k-1 scaling for the correlation time. General-periodic helical flows also show similarities between the two systems; however, the largest scales of the forced flows deviate from the absolute equilibrium solutions.

Rapid equilibrium sampling initiated from nonequilibrium data.

PubMed

Huang, Xuhui; Bowman, Gregory R; Bacallado, Sergio; Pande, Vijay S

2009-11-24

Simulating the conformational dynamics of biomolecules is extremely difficult due to the rugged nature of their free energy landscapes and multiple long-lived, or metastable, states. Generalized ensemble (GE) algorithms, which have become popular in recent years, attempt to facilitate crossing between states at low temperatures by inducing a random walk in temperature space. Enthalpic barriers may be crossed more easily at high temperatures; however, entropic barriers will become more significant. This poses a problem because the dominant barriers to conformational change are entropic for many biological systems, such as the short RNA hairpin studied here. We present a new efficient algorithm for conformational sampling, called the adaptive seeding method (ASM), which uses nonequilibrium GE simulations to identify the metastable states, and seeds short simulations at constant temperature from each of them to quantitatively determine their equilibrium populations. Thus, the ASM takes advantage of the broad sampling possible with GE algorithms but generally crosses entropic barriers more efficiently during the seeding simulations at low temperature. We show that only local equilibrium is necessary for ASM, so very short seeding simulations may be used. Moreover, the ASM may be used to recover equilibrium properties from existing datasets that failed to converge, and is well suited to running on modern computer clusters.

Evolution of a terrestrial magma ocean: Thermodynamics, kinetics, rheology, convection, differentiation

NASA Technical Reports Server (NTRS)

Solomatov, V. S.; Stevenson, D. J.

1992-01-01

The evolution of an initially totally molten magma ocean is constrained on the basis of analysis of various physical problems in the magma ocean. First of all an equilibrium thermodynamics of the magma ocean is developed in the melting temperature range. The equilibrium thermodynamical parameters are found as functions only of temperature and pressure and are used in the subsequent models of kinetics and convection. Kinematic processes determine the crystal size and also determine a non-equilibrium thermodynamics of the system. Rheology controls all dynamical regimes of the magma ocean. The thermal convection models for different rheological laws are developed for both the laminar convection and for turbulent convection in the case of equilibrium thermodynamics of the multiphase system. The evolution is estimated on the basis of all the above analysis.

Perturbation analysis for patch occupancy dynamics

USGS Publications Warehouse

Martin, Julien; Nichols, James D.; McIntyre, Carol L.; Ferraz, Goncalo; Hines, James E.

2009-01-01

Perturbation analysis is a powerful tool to study population and community dynamics. This article describes expressions for sensitivity metrics reflecting changes in equilibrium occupancy resulting from small changes in the vital rates of patch occupancy dynamics (i.e., probabilities of local patch colonization and extinction). We illustrate our approach with a case study of occupancy dynamics of Golden Eagle (Aquila chrysaetos) nesting territories. Examination of the hypothesis of system equilibrium suggests that the system satisfies equilibrium conditions. Estimates of vital rates obtained using patch occupancy models are used to estimate equilibrium patch occupancy of eagles. We then compute estimates of sensitivity metrics and discuss their implications for eagle population ecology and management. Finally, we discuss the intuition underlying our sensitivity metrics and then provide examples of ecological questions that can be addressed using perturbation analyses. For instance, the sensitivity metrics lead to predictions about the relative importance of local colonization and local extinction probabilities in influencing equilibrium occupancy for rare and common species.

Hutton to Horton: views of sequence, progression and equilibrium in geomorphology

NASA Astrophysics Data System (ADS)

Kennedy, Barbara A.

1992-08-01

The papers by Strahler (1952) and Chorley (1962) strongly advocated the adoption of a "dynamic" as opposed to an "historical" approach to geomorphology. The opinion of some later workers—notably Simpson (1963) and Mayr (1982) —is, however, that any advance in the historical natural sciences depends upon the combined appreciation of immanent and configurational elements (Simpson's terminology); and the view that events may have an essential historical or timebound component is now accepted even in "experimental" sciences such as chemistry (Prigogine, 1978). In the light of these contrasting approaches to earth science, an attempt is made to analyse the mjor lines of thought concerning change, progression and equilibrium in the work of six leading precursors of modern geomorphology: James Hutton, Charles Lyell, Charles Darwin, James Dwight Dana, Grove Karl Gilbert and Robert E. Horton. Despite their perceived general adherence to the Uniformitarian tradition, it is suggested that the work of the six reveals two contrasting attitudes to ideas of change and of equilibrium, It is argued that those authors — Lyell, Dana, Horton—who are primarily concerned to demonstrate that the present state of the earth is in some sense the normal or optimum, tend at the same time to accept the existence or desirability of some equilibrium state and, paradoxically, to overstate the role of "unusual", "cataclysmic" or "catastrophic" events in creating and sustaining this equilibrium. The views of Horton, in particular, lend themselves to the description "punctuated equilibrium". In contrast, it is contended that Hutton, Darwin and Gilbert have no ideological commitment to the present state of the earth as anything other than one moment in time. Their ideas are considered to focus upon the entire sequence of changes which may be inferred to create the phenomena viewed at any time or place. As a consequence, the concept of equilibrium has only a minor role in the works of these authors, who accept that earth history reveals a mix of events of all physically possible magnitudes and frequencies. In the light of this analysis, the distinction between "dynamic" and "historical" geomorphology advocated by Strahler and Chorley is felt to be unhelpful. A truly historical study of the sequence of phenomena — exemplified by Chapter IV in Gilbert's Geology of the Henry Mountains (1877) — necessarily requires consideration of all scales of dynamic processes.

From density to interface fluctuations: The origin of wavelength dependence in surface tension

NASA Astrophysics Data System (ADS)

Hiester, Thorsten

2008-12-01

The height-height correlation function for a fluctuating interface between two coexisting bulk phases is derived by means of general equilibrium properties of the corresponding density-density correlation function. A wavelength-dependent surface tension γ(q) can be defined and expressed in terms of the direct correlation function c(r,r') , the equilibrium density profile ρ0(r) , and an operator which relates density to surface configurations. Neither the concept of an effective interface Hamiltonian nor the difference in pressure is needed to determine the general structure of the height-height correlations or γ(q) , respectively. This result generalizes the Mecke-Dietrich surface tension γMD(q) [Phys. Rev. E 59, 6766 (1999)] and modifies recently published criticism concerning γMD(q) [Tarazona, Checa, and Chacón, Phys. Rev. Lett. 99, 196101 (2007)].

Reconstructing biochemical pathways from time course data.

PubMed

Srividhya, Jeyaraman; Crampin, Edmund J; McSharry, Patrick E; Schnell, Santiago

2007-03-01

Time series data on biochemical reactions reveal transient behavior, away from chemical equilibrium, and contain information on the dynamic interactions among reacting components. However, this information can be difficult to extract using conventional analysis techniques. We present a new method to infer biochemical pathway mechanisms from time course data using a global nonlinear modeling technique to identify the elementary reaction steps which constitute the pathway. The method involves the generation of a complete dictionary of polynomial basis functions based on the law of mass action. Using these basis functions, there are two approaches to model construction, namely the general to specific and the specific to general approach. We demonstrate that our new methodology reconstructs the chemical reaction steps and connectivity of the glycolytic pathway of Lactococcus lactis from time course experimental data.

Towards Microeconomic Resource Sharing in End System Multicast Networks Based on Walrasian General Equilibrium

NASA Astrophysics Data System (ADS)

Rezvani, Mohammad Hossein; Analoui, Morteza

2010-11-01

We have designed a competitive economical mechanism for application level multicast in which a number of independent services are provided to the end-users by a number of origin servers. Each offered service can be thought of as a commodity and the origin servers and the users who relay the service to their downstream nodes can thus be thought of as producers of the economy. Also, the end-users can be viewed as consumers of the economy. The proposed mechanism regulates the price of each service in such a way that general equilibrium holds. So, all allocations will be Pareto optimal in the sense that the social welfare of the users is maximized.

The Speed Reading Is in Disrepute: Advantages of Slow Reading for the Information Equilibrium

ERIC Educational Resources Information Center

Tsvetkova, Milena I.

2017-01-01

The study is dedicated to the impact of the speed and the acceleration on the preservation of the information equilibrium and the ability for critical thinking in the active person. The methods about the fast reading training are subjected to a critical analysis. On the grounds of the theory for the information equilibrium and the philosophy of…

EAST kinetic equilibrium reconstruction combining with Polarimeter-Interferometer internal measurement constraints

NASA Astrophysics Data System (ADS)

Lian, H.; Liu, H. Q.; Li, K.; Zou, Z. Y.; Qian, J. P.; Wu, M. Q.; Li, G. Q.; Zeng, L.; Zang, Q.; Lv, B.; Jie, Y. X.; EAST Team

2017-12-01

Plasma equilibrium reconstruction plays an important role in the tokamak plasma research. With a high temporal and spatial resolution, the POlarimeter-INTerferometer (POINT) system on EAST has provided effective measurements for 102s H-mode operation. Based on internal Faraday rotation measurements provided by the POINT system, the equilibrium reconstruction with a more accurate core current profile constraint has been demonstrated successfully on EAST. Combining other experimental diagnostics and external magnetic fields measurement, the kinetic equilibrium has also been reconstructed on EAST. Take the pressure and edge current information from kinetic EFIT into the equilibrium reconstruction with Faraday rotation constraint, the new equilibrium reconstruction not only provides a more accurate internal current profile but also contains edge current and pressure information. One time slice result using new kinetic equilibrium reconstruction with POINT data constraints is demonstrated in this paper and the result shows there is a reversed shear of q profile and the pressure profile is also contained. The new improved equilibrium reconstruction is greatly helpful to the future theoretical analysis.

Fate of polychlorinated biphenyls in a contaminated lake ecosystem: combining equilibrium passive sampling of sediment and water with total concentration measurements of biota.

PubMed

Mäenpää, Kimmo; Leppänen, Matti T; Figueiredo, Kaisa; Mayer, Philipp; Gilbert, Dorothea; Jahnke, Annika; Gil-Allué, Carmen; Akkanen, Jarkko; Nybom, Inna; Herve, Sirpa

2015-11-01

Equilibrium sampling devices can be applied to study and monitor the exposure and fate of hydrophobic organic chemicals on a thermodynamic basis. They can be used to determine freely dissolved concentrations and chemical activity ratios and to predict equilibrium partitioning concentrations of hydrophobic organic chemicals in biota lipids. The authors' aim was to assess the equilibrium status of polychlorinated biphenyls (PCBs) in a contaminated lake ecosystem and along its discharge course using equilibrium sampling devices for measurements in sediment and water and by also analyzing biota. The authors used equilibrium sampling devices (silicone rubber and polyethylene [PE]) to determine freely dissolved concentrations and chemical activities of PCBs in the water column and sediment porewater and calculated for both phases the corresponding equilibrium concentrations and chemical activities in model lipids. Overall, the studied ecosystem appeared to be in disequilibrium for the studied phases: sediment, water, and biota. Chemical activities of PCBs were higher in sediment than in water, which implies that the sediment functioned as a partitioning source of PCBs and that net diffusion occurred from the sediment to the water column. Measured lipid-normalized PCB concentrations in biota were generally below equilibrium lipid concentrations relative to the sediment (CLip ⇌Sed ) or water (CLip ⇌W ), indicating that PCB levels in the organisms were below the maximum partitioning levels. The present study shows the application versatility of equilibrium sampling devices in the field and facilitates a thermodynamic understanding of exposure and fate of PCBs in a contaminated lake and its discharge course. © 2015 SETAC.

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

The macroeconomics of Dr. Strangelove

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

John, A.A.; Pecchenino, R.A.; Schreft, S.L.

1993-03-01

This paper examines the weapons-accumulation decisions of two adversarial countries in the context of a deterrence/conflict initiation game embedded in an overlapping-generations model. The demographic structure permits analysis of both within- and between-country intergenerational externalities caused by past weapons-accumulation decisions, as well as of intragenerational externalities from the adversary's current weapons accumulation. Zero accumulation is a possible equilibrium with both noncooperative and cooperative behavior. Countries may also accumulate weapons to the point where conflict initiation never occurs. Pareto-improving policies are generally available, but international cooperation need not be Pareto-improving. 15 refs., 12 figs.

Fluctuations of tunneling currents in photonic and polaritonic systems

NASA Astrophysics Data System (ADS)

Mantsevich, V. N.; Glazov, M. M.

2018-04-01

Here we develop the nonequilibrium Green's function formalism to analyze the fluctuation spectra of the boson tunneling currents. The approach allows us to calculate the noise spectra in both equilibrium and nonequilibrium conditions. The proposed general formalism is applied to several important realizations of boson transport, including the tunneling transport between two reservoirs and the case where the boson current flows through the intermediate region between the reservoirs. Developed theory can be applied for the analysis of the current noise in waveguides, coupled optical resonators, quantum microcavities, etc., where the tunneling of photons, exciton-polaritons, or excitons can be realized.

Use of dirichlet distributions and orthogonal projection techniques for the fluctuation analysis of steady-state multivariate birth-death systems

NASA Astrophysics Data System (ADS)

Palombi, Filippo; Toti, Simona

2015-05-01

Approximate weak solutions of the Fokker-Planck equation represent a useful tool to analyze the equilibrium fluctuations of birth-death systems, as they provide a quantitative knowledge lying in between numerical simulations and exact analytic arguments. In this paper, we adapt the general mathematical formalism known as the Ritz-Galerkin method for partial differential equations to the Fokker-Planck equation with time-independent polynomial drift and diffusion coefficients on the simplex. Then, we show how the method works in two examples, namely the binary and multi-state voter models with zealots.

A Maximal Element Theorem in FWC-Spaces and Its Applications

PubMed Central

Hu, Qingwen; Miao, Yulin

2014-01-01

A maximal element theorem is proved in finite weakly convex spaces (FWC-spaces, in short) which have no linear, convex, and topological structure. Using the maximal element theorem, we develop new existence theorems of solutions to variational relation problem, generalized equilibrium problem, equilibrium problem with lower and upper bounds, and minimax problem in FWC-spaces. The results represented in this paper unify and extend some known results in the literature. PMID:24782672

Comparison of two gas chromatograph models and analysis of binary data

NASA Technical Reports Server (NTRS)

Keba, P. S.; Woodrow, P. T.

1972-01-01

The overall objective of the gas chromatograph system studies is to generate fundamental design criteria and techniques to be used in the optimum design of the system. The particular tasks currently being undertaken are the comparison of two mathematical models of the chromatograph and the analysis of binary system data. The predictions of two mathematical models, an equilibrium absorption model and a non-equilibrium absorption model exhibit the same weaknesses in their inability to predict chromatogram spreading for certain systems. The analysis of binary data using the equilibrium absorption model confirms that, for the systems considered, superposition of predicted single component behaviors is a first order representation of actual binary data. Composition effects produce non-idealities which limit the rigorous validity of superposition.

Older adults show preserved equilibrium but impaired step length control in motor-equivalent stabilization of gait.

PubMed

Verrel, Julius; Lövdén, Martin; Lindenberger, Ulman

2012-01-01

Stable walking depends on the coordination of multiple biomechanical degrees of freedom to ensure the dynamic maintenance of whole-body equilibrium as well as continuous forward progression. We investigated adult age-related differences in whole-body coordination underlying stabilization of center of mass (CoM) position and step pattern during locomotion. Sixteen younger (20-30 years) and 16 healthy older men (65-80 years) walked on a motorized treadmill at 80%, 100% and 120% of their self-selected preferred speed. Preferred speeds did not differ between the age groups. Motor-equivalent stabilization of step parameters (step length and width) and CoM position relative to the support (back and front foot) was examined using a generalized covariation analysis. Across age groups, covariation indices were highest for CoM position relative to the front foot, the measure most directly related to body equilibrium. Compared to younger adults, older adults showed lower covariation indices with respect to step length, extending previous findings of age-related differences in motor-equivalent coordination. In contrast, no reliable age differences were found regarding stabilization of step width or any of the CoM parameters. The observed pattern of results may reflect robust prioritization of balance over step pattern regularity, which may be adaptive in the face of age-associated sensorimotor losses and decline of coordinative capacities.

A note on the theory of fast money flow dynamics

NASA Astrophysics Data System (ADS)

Sokolov, A.; Kieu, T.; Melatos, A.

2010-08-01

The gauge theory of arbitrage was introduced by Ilinski in [K. Ilinski, preprint arXiv:hep-th/9710148 (1997)] and applied to fast money flows in [A. Ilinskaia, K. Ilinski, preprint arXiv:cond-mat/9902044 (1999); K. Ilinski, Physics of finance: gauge modelling in non-equilibrium pricing (Wiley, 2001)]. The theory of fast money flow dynamics attempts to model the evolution of currency exchange rates and stock prices on short, e.g. intra-day, time scales. It has been used to explain some of the heuristic trading rules, known as technical analysis, that are used by professional traders in the equity and foreign exchange markets. A critique of some of the underlying assumptions of the gauge theory of arbitrage was presented by Sornette in [D. Sornette, Int. J. Mod. Phys. C 9, 505 (1998)]. In this paper, we present a critique of the theory of fast money flow dynamics, which was not examined by Sornette. We demonstrate that the choice of the input parameters used in [K. Ilinski, Physics of finance: gauge modelling in non-equilibrium pricing (Wiley, 2001)] results in sinusoidal oscillations of the exchange rate, in conflict with the results presented in [K. Ilinski, Physics of finance: gauge modelling in non-equilibrium pricing (Wiley, 2001)]. We also find that the dynamics predicted by the theory are generally unstable in most realistic situations, with the exchange rate tending to zero or infinity exponentially.

Preconditioning for the Navier-Stokes equations with finite-rate chemistry

NASA Technical Reports Server (NTRS)

Godfrey, Andrew G.; Walters, Robert W.; Van Leer, Bram

1993-01-01

The preconditioning procedure for generalized finite-rate chemistry and the proper preconditioning for the one-dimensional Navier-Stokes equations are presented. Eigenvalue stiffness is resolved and convergence-rate acceleration is demonstrated over the entire Mach-number range from the incompressible to the hypersonic. Specific benefits are realized at low and transonic flow speeds. The extended preconditioning matrix accounts for thermal and chemical non-equilibrium and its implementation is explained for both explicit and implicit time marching. The effect of higher-order spatial accuracy and various flux splittings is investigated. Numerical analysis reveals the possible theoretical improvements from using proconditioning at all Mach numbers. Numerical results confirm the expectations from the numerical analysis. Representative test cases include flows with previously troublesome embedded high-condition-number regions.

Columbia River White Sturgeon (Acipenser Transmontanus) Early Life History and Genertics Study, August 1, 1984 to December 31, 1985 Final Report.

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

Brannon, Ernest L.

1985-12-01

Research on Columbia River white sturgeon has been directed at their early life history as it may apply to production and enhancement strategies for management of the species. The river environment in which sturgeon historically migrated, spawned, and reared has changed through development. Habitat changes are expected to precipitate genetic changes in the fish, as well as reduce the fitness in populations. Genetic analysis of samples taken from various locations over the length of the Columbia River have indicated that observed gene frequencies in all areas sampled were not in Hardy-Weinburg equilibrium, which could suggest that the general population ismore » experiencing perturbation in the system. Analysis thus far has exposed few differences between samples from the lower, middle, and upper portions of the system. Allelic differences were identified in fish from the Roosevelt Lake, which may be evidence of unique characteristics among fish from that general area.« less

The mineral sector and economic development in Ghana: A computable general equilibrium analysis

NASA Astrophysics Data System (ADS)

Addy, Samuel N.

A computable general equilibrium model (CGE) model is formulated for conducting mineral policy analysis in the context of national economic development for Ghana. The model, called GHANAMIN, places strong emphasis on production, trade, and investment. It can be used to examine both micro and macro economic impacts of policies associated with mineral investment, taxation, and terms of trade changes, as well as mineral sector performance impacts due to technological change or the discovery of new deposits. Its economywide structure enables the study of broader development policy with a focus on individual or multiple sectors, simultaneously. After going through a period of contraction for about two decades, mining in Ghana has rebounded significantly and is currently the main foreign exchange earner. Gold alone contributed 44.7 percent of 1994 total export earnings. GHANAMIN is used to investigate the economywide impacts of mineral tax policies, world market mineral prices changes, mining investment, and increased mineral exports. It is also used for identifying key sectors for economic development. Various simulations were undertaken with the following results: Recently implemented mineral tax policies are welfare increasing, but have an accompanying decrease in the output of other export sectors. World mineral price rises stimulate an increase in real GDP; however, this increase is less than real GDP decreases associated with price declines. Investment in the non-gold mining sector increases real GDP more than investment in gold mining, because of the former's stronger linkages to the rest of the economy. Increased mineral exports are very beneficial to the overall economy. Foreign direct investment (FDI) in mining increases welfare more so than domestic capital, which is very limited. Mining investment and the increased mineral exports since 1986 have contributed significantly to the country's economic recovery, with gold mining accounting for 95 percent of the mineral sector's contribution. The mining sector in general is identified as a leading sector for economic development.

Thermodynamics of stoichiometric biochemical networks in living systems far from equilibrium.

PubMed

Qian, Hong; Beard, Daniel A

2005-04-22

The principles of thermodynamics apply to both equilibrium and nonequilibrium biochemical systems. The mathematical machinery of the classic thermodynamics, however, mainly applies to systems in equilibrium. We introduce a thermodynamic formalism for the study of metabolic biochemical reaction (open, nonlinear) networks in both time-dependent and time-independent nonequilibrium states. Classical concepts in equilibrium thermodynamics-enthalpy, entropy, and Gibbs free energy of biochemical reaction systems-are generalized to nonequilibrium settings. Chemical motive force, heat dissipation rate, and entropy production (creation) rate, key concepts in nonequilibrium systems, are introduced. Dynamic equations for the thermodynamic quantities are presented in terms of the key observables of a biochemical network: stoichiometric matrix Q, reaction fluxes J, and chemical potentials of species mu without evoking empirical rate laws. Energy conservation and the Second Law are established for steady-state and dynamic biochemical networks. The theory provides the physiochemical basis for analyzing large-scale metabolic networks in living organisms.

Evaporation in Capillary Porous Media at the Perfect Piston-Like Invasion Limit: Evidence of Nonlocal Equilibrium Effects

NASA Astrophysics Data System (ADS)

Attari Moghaddam, Alireza; Prat, Marc; Tsotsas, Evangelos; Kharaghani, Abdolreza

2017-12-01

The classical continuum modeling of evaporation in capillary porous media is revisited from pore network simulations of the evaporation process. The computed moisture diffusivity is characterized by a minimum corresponding to the transition between liquid and vapor transport mechanisms confirming previous interpretations. Also the study suggests an explanation for the scattering generally observed in the moisture diffusivity obtained from experimental data. The pore network simulations indicate a noticeable nonlocal equilibrium effect leading to a new interpretation of the vapor pressure-saturation relationship classically introduced to obtain the one-equation continuum model of evaporation. The latter should not be understood as a desorption isotherm as classically considered but rather as a signature of a nonlocal equilibrium effect. The main outcome of this study is therefore that nonlocal equilibrium two-equation model must be considered for improving the continuum modeling of evaporation.

Motility-Induced Phase Separation

NASA Astrophysics Data System (ADS)

Cates, Michael E.; Tailleur, Julien

2015-03-01

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

METHOD FOR PUMPING GASES AT LOW VACUUM PRESSURES

DOEpatents

Milleron, N.

1962-06-01

A method is given for pumping overpressure "pulses" or "bursts" of gases without a significant rise in base pressure within a "gettering-type" vacuum pump having surfaces within the pumping cavity coated with or comprising clean gettering metal, e.g., Mo or Ta. The cavity is first pumped down by any convenient means to an equilibrium base pressure in the range desired, generally below 10/sup -6/ mm Hg. At this pressure, the metal immediately adsorbs overpressures or "bursts" of gases striking same with thermal motion without raising the base pressure significantiy. Desorption takes place at an equilibrium rate which, of course, is dependent upon the equilibrium pressure, and such desorbed gases are continuously removed by diffuaion pump or other pumping, whereby said overpressures or "bursts" of gases are removed without a rise in the equilibrium pressure and/or back diffusion of the gaseous pulse from the pumping cavity. (AEC)

Strong quantum solutions in conflicting-interest Bayesian games

NASA Astrophysics Data System (ADS)

Rai, Ashutosh; Paul, Goutam

2017-10-01

Quantum entanglement has been recently demonstrated as a useful resource in conflicting-interest games of incomplete information between two players, Alice and Bob [Pappa et al., Phys. Rev. Lett. 114, 020401 (2015), 10.1103/PhysRevLett.114.020401]. The general setting for such games is that of correlated strategies where the correlation between competing players is established through a trusted common adviser; however, players need not reveal their input to the adviser. So far, the quantum advantage in such games has been revealed in a restricted sense. Given a quantum correlated equilibrium strategy, one of the players can still receive a higher than quantum average payoff with some classically correlated equilibrium strategy. In this work, by considering a class of asymmetric Bayesian games, we show the existence of games with quantum correlated equilibrium where the average payoff of both the players exceeds the respective individual maximum for each player over all classically correlated equilibriums.

Development of a Rational Modeling Approach for the Design, and Optimization of the Multifiltration Unit. Volume 1

NASA Technical Reports Server (NTRS)

Hand, David W.; Crittenden, John C.; Ali, Anisa N.; Bulloch, John L.; Hokanson, David R.; Parrem, David L.

1996-01-01

This thesis includes the development and verification of an adsorption model for analysis and optimization of the adsorption processes within the International Space Station multifiltration beds. The fixed bed adsorption model includes multicomponent equilibrium and both external and intraparticle mass transfer resistances. Single solute isotherm parameters were used in the multicomponent equilibrium description to predict the competitive adsorption interactions occurring during the adsorption process. The multicomponent equilibrium description used the Fictive Component Analysis to describe adsorption in unknown background matrices. Multicomponent isotherms were used to validate the multicomponent equilibrium description. Column studies were used to develop and validate external and intraparticle mass transfer parameter correlations for compounds of interest. The fixed bed model was verified using a shower and handwash ersatz water which served as a surrogate to the actual shower and handwash wastewater.

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.

Minimal energy configurations of gravitationally interacting rigid bodies

NASA Astrophysics Data System (ADS)

Moeckel, Richard

2017-05-01

Consider a collection of n rigid, massive bodies interacting according to their mutual gravitational attraction. A relative equilibrium motion is one where the entire configuration rotates rigidly and uniformly about a fixed axis in R^3. Such a motion is possible only for special positions and orientations of the bodies. A minimal energy motion is one which has the minimum possible energy in its fixed angular momentum level. While every minimal energy motion is a relative equilibrium motion, the main result here is that a relative equilibrium motion of n≥3 disjoint rigid bodies is never an energy minimizer. This generalizes a known result about point masses to the case of rigid bodies.

AEDT: A new concept for ecological dynamics in the ever-changing world.

PubMed

Chesson, Peter

2017-05-01

The important concept of equilibrium has always been controversial in ecology, but a new, more general concept, an asymptotic environmentally determined trajectory (AEDT), overcomes many concerns with equilibrium by realistically incorporating long-term climate change while retaining much of the predictive power of a stable equilibrium. A population or ecological community is predicted to approach its AEDT, which is a function of time reflecting environmental history and biology. The AEDT invokes familiar questions and predictions but in a more realistic context in which consideration of past environments and a future changing profoundly due to human influence becomes possible. Strong applications are also predicted in population genetics, evolution, earth sciences, and economics.

Building New Bridges between In Vitro and In Vivo in Early Drug Discovery: Where Molecular Modeling Meets Systems Biology.

PubMed

Pearlstein, Robert A; McKay, Daniel J J; Hornak, Viktor; Dickson, Callum; Golosov, Andrei; Harrison, Tyler; Velez-Vega, Camilo; Duca, José

2017-01-01

Cellular drug targets exist within networked function-generating systems whose constituent molecular species undergo dynamic interdependent non-equilibrium state transitions in response to specific perturbations (i.e.. inputs). Cellular phenotypic behaviors are manifested through the integrated behaviors of such networks. However, in vitro data are frequently measured and/or interpreted with empirical equilibrium or steady state models (e.g. Hill, Michaelis-Menten, Briggs-Haldane) relevant to isolated target populations. We propose that cells act as analog computers, "solving" sets of coupled "molecular differential equations" (i.e. represented by populations of interacting species)via "integration" of the dynamic state probability distributions among those populations. Disconnects between biochemical and functional/phenotypic assays (cellular/in vivo) may arise with targetcontaining systems that operate far from equilibrium, and/or when coupled contributions (including target-cognate partner binding and drug pharmacokinetics) are neglected in the analysis of biochemical results. The transformation of drug discovery from a trial-and-error endeavor to one based on reliable design criteria depends on improved understanding of the dynamic mechanisms powering cellular function/dysfunction at the systems level. Here, we address the general mechanisms of molecular and cellular function and pharmacological modulation thereof. We outline a first principles theory on the mechanisms by which free energy is stored and transduced into biological function, and by which biological function is modulated by drug-target binding. We propose that cellular function depends on dynamic counter-balanced molecular systems necessitated by the exponential behavior of molecular state transitions under non-equilibrium conditions, including positive versus negative mass action kinetics and solute-induced perturbations to the hydrogen bonds of solvating water versus kT. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

The truthful signalling hypothesis: an explicit general equilibrium model.

PubMed

Hausken, Kjell; Hirshleifer, Jack

2004-06-21

In mating competition, the truthful signalling hypothesis (TSH), sometimes known as the handicap principle, asserts that higher-quality males signal while lower-quality males do not (or else emit smaller signals). Also, the signals are "believed", that is, females mate preferentially with higher-signalling males. Our analysis employs specific functional forms to generate analytic solutions and numerical simulations that illuminate the conditions needed to validate the TSH. Analytic innovations include: (1) A Mating Success Function indicates how female mating choices respond to higher and lower signalling levels. (2) A congestion function rules out corner solutions in which females would mate exclusively with higher-quality males. (3) A Malthusian condition determines equilibrium population size as related to per-capita resource availability. Equilibria validating the TSH are achieved over a wide range of parameters, though not universally. For TSH equilibria it is not strictly necessary that the high-quality males have an advantage in terms of lower per-unit signalling costs, but a cost difference in favor of the low-quality males cannot be too great if a TSH equilibrium is to persist. And although the literature has paid less attention to these points, TSH equilibria may also fail if: the quality disparity among males is too great, or the proportion of high-quality males in the population is too large, or if the congestion effect is too weak. Signalling being unprofitable in aggregate, it can take off from a no-signalling equilibrium only if the trait used for signalling is not initially a handicap, but instead is functionally useful at low levels. Selection for this trait sets in motion a bandwagon, whereby the initially useful indicator is pushed by male-male competition into the domain where it does indeed become a handicap.

Extended Heat Deposition in Hot Jupiters: Application to Ohmic Heating

NASA Astrophysics Data System (ADS)

Ginzburg, Sivan; Sari, Re'em

2016-03-01

The observed radii of many giant exoplanets in close orbits exceed theoretical predictions. One suggested origin for this discrepancy is heat deposited deep inside the atmospheres of these “hot Jupiters”. Here, we study extended power sources that distribute heat from the photosphere to the deep interior of the planet. Our analytical treatment is a generalization of a previous analysis of localized “point sources”. We model the deposition profile as a power law in the optical depth and find that planetary cooling and contraction halt when the internal luminosity (I.e., cooling rate) of the planet drops below the heat deposited in the planet’s convective region. A slowdown in the evolutionary cooling prior to equilibrium is possible only for sources that do not extend to the planet’s center. We estimate the ohmic dissipation resulting from the interaction between the atmospheric winds and the planet’s magnetic field, and apply our analytical model to ohmically heated planets. Our model can account for the observed radii of most inflated planets, which have equilibrium temperatures of ≈1500-2500 K and are inflated to a radius of ≈ 1.6{R}J. However, some extremely inflated planets remain unexplained by our model. We also argue that ohmically inflated planets have already reached their equilibrium phase, and no longer contract. Following Wu & Lithwick, who argued that ohmic heating could only suspend and not reverse contraction, we calculate the time it takes ohmic heating to re-inflate a cold planet to its equilibrium configuration. We find that while it is possible to re-inflate a cold planet, the re-inflation timescales are longer by a factor of ≈ 30 than the cooling time.

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

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

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

1997-04-01

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

Understanding Chemical Equilibrium Using Entropy Analysis: The Relationship between [delta]S[subscript tot](sys[superscript o]) and the Equilibrium Constant

ERIC Educational Resources Information Center

Bindel, Thomas H.

2010-01-01

Entropy analyses as a function of the extent of reaction are presented for a number of physicochemical processes, including vaporization of a liquid, dimerization of nitrogen dioxide, and the autoionization of water. Graphs of the total entropy change versus the extent of reaction give a visual representation of chemical equilibrium and the second…

Understanding Chemical Equilibrium: The Role of Gas Phases and Mixing Contributions in the Minimum of Free Energy Plots

ERIC Educational Resources Information Center

Tomba, J. Pablo

2017-01-01

The use of free energy plots to understand the concept of thermodynamic equilibrium has been shown to be of great pedagogical value in materials science. Although chemical equilibrium is also amenable to this kind of analysis, it is not part of the agenda of materials science textbooks. Something similar is found in chemistry branches, where free…

Genetic characterization of Bombyx mori (Lepidoptera: Bombycidae) breeding and hybrid lines with different geographic origins.

PubMed

Furdui, Emilia M; Mărghitaş, Liviu A; Dezmirean, Daniel S; Paşca, Ioan; Pop, Iulia F; Erler, Silvio; Schlüns, Ellen A

2014-01-01

The domesticated silkworm Bombyx mori L. comprises a large number of geographical breeds and hybrid lines. Knowing the genetic structure of those may provide information to improve the conservation of commercial lines by estimating inbreeding over generations and the consequences of excessive use of those lineages. Here, we analyzed the genetic diversity of seven breeds and eight hybrid lines from Eastern Europe and Asia using highly polymorphic microsatellites markers to determine its genetical impact on their use in global breeding programs. No consistent pattern of deviation from Hardy-Weinberg equilibrium was found for most breed and hybrids; and the absence of a linkage disequilibrium also suggests that the strains are in equilibrium. A principal coordinate analysis revealed a clear separation of two silkworm breeds from the rest: one (IBV) originated from India and the other one (RG90) from Romania/Japan. The tendency of the other breeds from different geographic origins to cluster together in a general mix might be due to similar selection pressures (climate and anthropogenic factors) in different geographic locations. Phylogenetic analyses grouped the different silkworm breeds but not the hybrids according to their geographic origin and confirmed the pattern found in the principal coordinate analysis. © The Author 2014. Published by Oxford University Press on behalf of the Entomological Society of America.

Stability of elastic bending and torsion of uniform cantilever rotor blades in hover with variable structural coupling

NASA Technical Reports Server (NTRS)

Hodges, D. H., Roberta.

1976-01-01

The stability of elastic flap bending, lead-lag bending, and torsion of uniform, untwisted, cantilever rotor blades without chordwise offsets between the elastic, mass, tension, and areodynamic center axes is investigated for the hovering flight condition. The equations of motion are obtained by simplifying the general, nonlinear, partial differential equations of motion of an elastic rotating cantilever blade. The equations are adapted for a linearized stability analysis in the hovering flight condition by prescribing aerodynamic forces, applying Galerkin's method, and linearizing the resulting ordinary differential equations about the equilibrium operating condition. The aerodynamic forces are obtained from strip theory based on a quasi-steady approximation of two-dimensional unsteady airfoil theory. Six coupled mode shapes, calculated from free vibration about the equilibrium operating condition, are used in the linearized stability analysis. The study emphasizes the effects of two types of structural coupling that strongly influence the stability of hingeless rotor blades. The first structural coupling is the linear coupling between flap and lead-lag bending of the rotor blade. The second structural coupling is a nonlinear coupling between flap bending, lead-lag bending, and torsion deflections. Results are obtained for a wide variety of hingeless rotor configurations and operating conditions in order to provide a reasonably complete picture of hingeless rotor blade stability characteristics.

Noise analysis and relaxation experiments of transport of hydrophobic anions across lipid membranes at equilibrium and nonequilibrium.

PubMed

Junges, R; Kolb, H A

1983-06-01

Under equilibrium and nonequilibrium steady-state conditions, the spectral intensity of current noise SJ(f) generated by the transport of hydrophobic anions across lipid bilayer membranes was investigated. The experimental results were compared with different reaction models. SJ(f) showed a characteristic increase proportional to f2 between frequency-independent tails at low and high frequencies. This gradient was found to be independent of applied voltage which indicates the contribution of a single voltage-dependent reaction step of ion translocation across the membrane. From the shape of SJ(f) at low frequencies the rate constant of ion desorption from the membrane into the aqueous phase could be estimated. Unambiguous evidence for the application of a general model, which includes the coupling of slow ion diffusion in the aqueous phase to ion adsorption/desorption at the membrane interface, could not be obtained from the low-frequency shape of SJ(f). The shot noise of this ion transport determines the amplitude of SJ(f) at high frequencies which decreases with increasing voltage applied. Analysis of voltage-jump current-relaxation experiments and of current noise carried out on one membrane yielded significant differences of the derived ion partition coefficient. This deviation is qualitatively described on the basis of incomplete reaction steps.

Global strength assessment in oblique waves of a large gas carrier ship, based on a non-linear iterative method

NASA Astrophysics Data System (ADS)

Domnisoru, L.; Modiga, A.; Gasparotti, C.

2016-08-01

At the ship's design, the first step of the hull structural assessment is based on the longitudinal strength analysis, with head wave equivalent loads by the ships' classification societies’ rules. This paper presents an enhancement of the longitudinal strength analysis, considering the general case of the oblique quasi-static equivalent waves, based on the own non-linear iterative procedure and in-house program. The numerical approach is developed for the mono-hull ships, without restrictions on 3D-hull offset lines non-linearities, and involves three interlinked iterative cycles on floating, pitch and roll trim equilibrium conditions. Besides the ship-wave equilibrium parameters, the ship's girder wave induced loads are obtained. As numerical study case we have considered a large LPG liquefied petroleum gas carrier. The numerical results of the large LPG are compared with the statistical design values from several ships' classification societies’ rules. This study makes possible to obtain the oblique wave conditions that are inducing the maximum loads into the large LPG ship's girder. The numerical results of this study are pointing out that the non-linear iterative approach is necessary for the computation of the extreme loads induced by the oblique waves, ensuring better accuracy of the large LPG ship's longitudinal strength assessment.

Genetic Characterization of Bombyx mori (Lepidoptera: Bombycidae) Breeding and Hybrid Lines With Different Geographic Origins

PubMed Central

Furdui, Emilia M.; Mărghitaş, Liviu A.; Dezmirean, Daniel S.; Paşca, Ioan; Pop, Iulia F.; Erler, Silvio; Schlüns, Ellen A.

2014-01-01

Abstract The domesticated silkworm Bombyx mori L. comprises a large number of geographical breeds and hybrid lines. Knowing the genetic structure of those may provide information to improve the conservation of commercial lines by estimating inbreeding over generations and the consequences of excessive use of those lineages. Here, we analyzed the genetic diversity of seven breeds and eight hybrid lines from Eastern Europe and Asia using highly polymorphic microsatellites markers to determine its genetical impact on their use in global breeding programs. No consistent pattern of deviation from Hardy–Weinberg equilibrium was found for most breed and hybrids; and the absence of a linkage disequilibrium also suggests that the strains are in equilibrium. A principal coordinate analysis revealed a clear separation of two silkworm breeds from the rest: one (IBV) originated from India and the other one (RG 90 ) from Romania/Japan. The tendency of the other breeds from different geographic origins to cluster together in a general mix might be due to similar selection pressures (climate and anthropogenic factors) in different geographic locations. Phylogenetic analyses grouped the different silkworm breeds but not the hybrids according to their geographic origin and confirmed the pattern found in the principal coordinate analysis. PMID:25502023

Economic Impacts of Potential Foot and Mouth Disease Agro-terrorism in the United States: A Computable General Equilibrium Analysis

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

Oladosu, Gbadebo A; Rose, Adam; Bumsoo, Lee

2013-01-01

The foot and mouth disease (FMD) virus has high agro-terrorism potential because it is contagious, can be easily transmitted via inanimate objects and can be spread by wind. An outbreak of FMD in developed countries results in massive slaughtering of animals (for disease control) and disruptions in meat supply chains and trade, with potentially large economic losses. Although the United States has been FMD-free since 1929, the potential of FMD as a deliberate terrorist weapon calls for estimates of the physical and economic damage that could result from an outbreak. This paper estimates the economic impacts of three alternative scenariosmore » of potential FMD attacks using a computable general equilibrium (CGE) model of the US economy. The three scenarios range from a small outbreak successfully contained within a state to a large multi-state attack resulting in slaughtering of 30 percent of the national livestock. Overall, the value of total output losses in our simulations range between $37 billion (0.15% of 2006 baseline economic output) and $228 billion (0.92%). Major impacts stem from the supply constraint on livestock due to massive animal slaughtering. As expected, the economic losses are heavily concentrated in agriculture and food manufacturing sectors, with losses ranging from $23 billion to $61 billion in the two industries.« less

Methane and carbon at equilibrium in source rocks

PubMed Central

2013-01-01

Methane in source rocks may not exist exclusively as free gas. It could exist in equilibrium with carbon and higher hydrocarbons: CH4 + C < = > Hydrocarbon. Three lines of evidence support this possibility. 1) Shales ingest gas in amounts and selectivities consistent with gas-carbon equilibrium. There is a 50% increase in solid hydrocarbon mass when Fayetteville Shale is exposed to methane (450 psi) under moderate conditions (100°C): Rock-Eval S2 (mg g-1) 8.5 = > 12.5. All light hydrocarbons are ingested, but with high selectivity, consistent with competitive addition to receptor sites in a growing polymer. Mowry Shale ingests butane vigorously from argon, for example, but not from methane under the same conditions. 2) Production data for a well producing from Fayetteville Shale declines along the theoretical curve for withdrawing gas from higher hydrocarbons in equilibrium with carbon. 3) A new general gas-solid equilibrium model accounts for natural gas at thermodynamic equilibrium, and C6-C7 hydrocarbons constrained to invariant compositions. The results make a strong case for methane in equilibrium with carbon and higher hydrocarbons. If correct, the higher hydrocarbons in source rocks are gas reservoirs, raising the possibility of substantially more gas in shales than analytically apparent, and far more gas in shale deposits than currently recognized. PMID:24330266

Non-equilibrium Quasi-Chemical Nucleation Model

NASA Astrophysics Data System (ADS)

Gorbachev, Yuriy E.

2018-04-01

Quasi-chemical model, which is widely used for nucleation description, is revised on the basis of recent results in studying of non-equilibrium effects in reacting gas mixtures (Kolesnichenko and Gorbachev in Appl Math Model 34:3778-3790, 2010; Shock Waves 23:635-648, 2013; Shock Waves 27:333-374, 2017). Non-equilibrium effects in chemical reactions are caused by the chemical reactions themselves and therefore these contributions should be taken into account in the corresponding expressions for reaction rates. Corrections to quasi-equilibrium reaction rates are of two types: (a) spatially homogeneous (caused by physical-chemical processes) and (b) spatially inhomogeneous (caused by gas expansion/compression processes and proportional to the velocity divergency). Both of these processes play an important role during the nucleation and are included into the proposed model. The method developed for solving the generalized Boltzmann equation for chemically reactive gases is applied for solving the set of equations of the revised quasi-chemical model. It is shown that non-equilibrium processes lead to essential deviation of the quasi-stationary distribution and therefore the nucleation rate from its traditional form.

Selfish routing equilibrium in stochastic traffic network: A probability-dominant description.

PubMed

Zhang, Wenyi; He, Zhengbing; Guan, Wei; Ma, Rui

2017-01-01

This paper suggests a probability-dominant user equilibrium (PdUE) model to describe the selfish routing equilibrium in a stochastic traffic network. At PdUE, travel demands are only assigned to the most dominant routes in the same origin-destination pair. A probability-dominant rerouting dynamic model is proposed to explain the behavioral mechanism of PdUE. To facilitate applications, the logit formula of PdUE is developed, of which a well-designed route set is not indispensable and the equivalent varitional inequality formation is simple. Two routing strategies, i.e., the probability-dominant strategy (PDS) and the dominant probability strategy (DPS), are discussed through a hypothetical experiment. It is found that, whether out of insurance or striving for perfection, PDS is a better choice than DPS. For more general cases, the conducted numerical tests lead to the same conclusion. These imply that PdUE (rather than the conventional stochastic user equilibrium) is a desirable selfish routing equilibrium for a stochastic network, given that the probability distributions of travel time are available to travelers.

Selfish routing equilibrium in stochastic traffic network: A probability-dominant description

PubMed Central

Zhang, Wenyi; Guan, Wei; Ma, Rui

2017-01-01

This paper suggests a probability-dominant user equilibrium (PdUE) model to describe the selfish routing equilibrium in a stochastic traffic network. At PdUE, travel demands are only assigned to the most dominant routes in the same origin-destination pair. A probability-dominant rerouting dynamic model is proposed to explain the behavioral mechanism of PdUE. To facilitate applications, the logit formula of PdUE is developed, of which a well-designed route set is not indispensable and the equivalent varitional inequality formation is simple. Two routing strategies, i.e., the probability-dominant strategy (PDS) and the dominant probability strategy (DPS), are discussed through a hypothetical experiment. It is found that, whether out of insurance or striving for perfection, PDS is a better choice than DPS. For more general cases, the conducted numerical tests lead to the same conclusion. These imply that PdUE (rather than the conventional stochastic user equilibrium) is a desirable selfish routing equilibrium for a stochastic network, given that the probability distributions of travel time are available to travelers. PMID:28829834

A new PIC noise reduction technique

NASA Astrophysics Data System (ADS)

Barnes, D. C.

2014-10-01

Numerical solution of the Vlasov equation is considered in a general situation in which there is an underlying static solution (equilibrium). There are no further assumptions about dimensionality, smallenss of orbits, or disparate time scales. The semi-characteristic (SC) method for Vlasov solution is described. The usual characteristics of the equation, which are the single particle orbits, are modified in such a way that the equilibrium phase-space flow is removed. In this way, the shot noise introduced by the usual discrete particle representation of the equilibrium is static in time and can be removed completely by subtraction. An almost exact algorithm for this is based on the observation that a (infinitesimal or) discrete time step of any equilibrium MC realization is again a realization of the equilibrium, building up strings of associated simulation particles. In this way, the only added discretization error arises from the need to extrapolate backward in time the chain end points one dt using a canonical transformation. Previously developed energy-conserving time-implicit methods are applied without modification. 1D ES examples of Landau damping and velocity-space instability are given to illustrate the method.

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

Generalized gas-solid adsorption modeling: Single-component equilibria

DOE PAGES

Ladshaw, Austin; Yiacoumi, Sotira; Tsouris, Costas; ...

2015-01-07

Over the last several decades, modeling of gas–solid adsorption at equilibrium has generally been accomplished through the use of isotherms such as the Freundlich, Langmuir, Tóth, and other similar models. While these models are relatively easy to adapt for describing experimental data, their simplicity limits their generality to be used with many different sets of data. This limitation forces engineers and scientists to test each different model in order to evaluate which one can best describe their data. Additionally, the parameters of these models all have a different physical interpretation, which may have an effect on how they can bemore » further extended into kinetic, thermodynamic, and/or mass transfer models for engineering applications. Therefore, it is paramount to adopt not only a more general isotherm model, but also a concise methodology to reliably optimize for and obtain the parameters of that model. A model of particular interest is the Generalized Statistical Thermodynamic Adsorption (GSTA) isotherm. The GSTA isotherm has enormous flexibility, which could potentially be used to describe a variety of different adsorption systems, but utilizing this model can be fairly difficult due to that flexibility. To circumvent this complication, a comprehensive methodology and computer code has been developed that can perform a full equilibrium analysis of adsorption data for any gas-solid system using the GSTA model. The code has been developed in C/C++ and utilizes a Levenberg–Marquardt’s algorithm to handle the non-linear optimization of the model parameters. Since the GSTA model has an adjustable number of parameters, the code iteratively goes through all number of plausible parameters for each data set and then returns the best solution based on a set of scrutiny criteria. Data sets at different temperatures are analyzed serially and then linear correlations with temperature are made for the parameters of the model. The end result is a full set of optimal GSTA parameters, both dimensional and non-dimensional, as well as the corresponding thermodynamic parameters necessary to predict the behavior of the system at temperatures for which data were not available. It will be shown that this code, utilizing the GSTA model, was able to describe a wide variety of gas-solid adsorption systems at equilibrium.In addition, a physical interpretation of these results will be provided, as well as an alternate derivation of the GSTA model, which intends to reaffirm the physical meaning.« less

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

Kaygusuz, K.

Exergy analysis is a general method for efficiency analysis of systems and processes. The use of the exergy concept and the analysis of ultimate efficiencies of processes is more or less still limited to the academic world. There are several reasons why its industrial use is still limited. To overcome some of the difficulties in industrial applications of energy analysis, it has made use of exergy analysis. The chemical exergy of a substance is the maximum work that can be obtained from it by taking it to chemical equilibrium with the reference environment at a constant temperature and pressure. Themore » first law analysis gives only the quantity of energy, while the second law defines the quality of energy also. The projected increase in coal utilization in power plants makes it desirable to evaluate the energy content of coal both quantitatively and qualitatively. In the present study, the chemical exergies of some coals of good quality in Turkey were calculated with the BASIC program by using second law analysis and the results were given as tabulated.« less

Investigating the Magnetic Interaction with Geomag and Tracker Video Analysis: Static Equilibrium and Anharmonic Dynamics

ERIC Educational Resources Information Center

Onorato, P.; Mascheretti, P.; DeAmbrosis, A.

2012-01-01

In this paper, we describe how simple experiments realizable by using easily found and low-cost materials allow students to explore quantitatively the magnetic interaction thanks to the help of an Open Source Physics tool, the Tracker Video Analysis software. The static equilibrium of a "column" of permanents magnets is carefully investigated by…

Equilibrium positions on stationary orbits and planetary principal inertia axis orientations for the Solar System

NASA Astrophysics Data System (ADS)

Romero, Pilar; Barderas, Gonzalo; Mejuto, Javier

2018-05-01

We present a qualitative analysis in a phase space to determine the longitudinal equilibrium positions on the planetary stationary orbits by applying an analytical model that considers linear gravitational perturbations. We discuss how these longitudes are related with the orientation of the planetary principal inertia axes with respect to their Prime Meridians, and then we use this determination to derive their positions with respect to the International Celestial Reference Frame. Finally, a numerical analysis of the non-linear effects of the gravitational fields on the equilibrium point locations is developed and their correlation with gravity field anomalies shown.

Differential Geometry Based Multiscale Models

PubMed Central

Wei, Guo-Wei

2010-01-01

Large chemical and biological systems such as fuel cells, ion channels, molecular motors, and viruses are of great importance to the scientific community and public health. Typically, these complex systems in conjunction with their aquatic environment pose a fabulous challenge to theoretical description, simulation, and prediction. In this work, we propose a differential geometry based multiscale paradigm to model complex macromolecular systems, and to put macroscopic and microscopic descriptions on an equal footing. In our approach, the differential geometry theory of surfaces and geometric measure theory are employed as a natural means to couple the macroscopic continuum mechanical description of the aquatic environment with the microscopic discrete atom-istic description of the macromolecule. Multiscale free energy functionals, or multiscale action functionals are constructed as a unified framework to derive the governing equations for the dynamics of different scales and different descriptions. Two types of aqueous macromolecular complexes, ones that are near equilibrium and others that are far from equilibrium, are considered in our formulations. We show that generalized Navier–Stokes equations for the fluid dynamics, generalized Poisson equations or generalized Poisson–Boltzmann equations for electrostatic interactions, and Newton's equation for the molecular dynamics can be derived by the least action principle. These equations are coupled through the continuum-discrete interface whose dynamics is governed by potential driven geometric flows. Comparison is given to classical descriptions of the fluid and electrostatic interactions without geometric flow based micro-macro interfaces. The detailed balance of forces is emphasized in the present work. We further extend the proposed multiscale paradigm to micro-macro analysis of electrohydrodynamics, electrophoresis, fuel cells, and ion channels. We derive generalized Poisson–Nernst–Planck equations that are coupled to generalized Navier–Stokes equations for fluid dynamics, Newton's equation for molecular dynamics, and potential and surface driving geometric flows for the micro-macro interface. For excessively large aqueous macromolecular complexes in chemistry and biology, we further develop differential geometry based multiscale fluid-electro-elastic models to replace the expensive molecular dynamics description with an alternative elasticity formulation. PMID:20169418

Existence of equilibria in articulated bearings

NASA Astrophysics Data System (ADS)

Buscaglia, G.; Ciuperca, I.; Hafidi, I.; Jai, M.

2007-04-01

The existence of equilibrium solutions for a lubricated system consisting of an articulated body sliding over a flat plate is considered. Though this configuration is very common (it corresponds to the popular tilting-pad thrust bearings), the existence problem has only been addressed in extremely simplified cases, such as planar sliders of infinite width. Our results show the existence of at least one equilibrium for a quite general class of (nonplanar) slider shapes. We also extend previous results concerning planar sliders.

Equilibration and order in quantum Floquet matter

NASA Astrophysics Data System (ADS)

Moessner, R.; Sondhi, S. L.

2017-04-01

Equilibrium thermodynamics is characterized by two fundamental ideas: thermalization--that systems approach a late time thermal state; and phase structure--that thermal states exhibit singular changes as various parameters characterizing the system are changed. We summarize recent progress that has established generalizations of these ideas to periodically driven, or Floquet, closed quantum systems. This has resulted in the discovery of entirely new phases which exist only out of equilibrium, such as the π-spin glass/Floquet time crystal.

Integrable structure in discrete shell membrane theory

PubMed Central

Schief, W. K.

2014-01-01

We present natural discrete analogues of two integrable classes of shell membranes. By construction, these discrete shell membranes are in equilibrium with respect to suitably chosen internal stresses and external forces. The integrability of the underlying equilibrium equations is proved by relating the geometry of the discrete shell membranes to discrete O surface theory. We establish connections with generalized barycentric coordinates and nine-point centres and identify a discrete version of the classical Gauss equation of surface theory. PMID:24808755

Integrable structure in discrete shell membrane theory.

PubMed

Schief, W K

2014-05-08

We present natural discrete analogues of two integrable classes of shell membranes. By construction, these discrete shell membranes are in equilibrium with respect to suitably chosen internal stresses and external forces. The integrability of the underlying equilibrium equations is proved by relating the geometry of the discrete shell membranes to discrete O surface theory. We establish connections with generalized barycentric coordinates and nine-point centres and identify a discrete version of the classical Gauss equation of surface theory.

Motion in a modified Chermnykh's restricted three-body problem with oblateness

NASA Astrophysics Data System (ADS)

Singh, Jagadish; Leke, Oni

2014-03-01

In this paper, the restricted problem of three bodies is generalized to include a case when the passively gravitating test particle is an oblate spheroid under effect of small perturbations in the Coriolis and centrifugal forces when the first primary is a source of radiation and the second one an oblate spheroid, coupled with the influence of the gravitational potential from the belt. The equilibrium points are found and it is seen that, in addition to the usual three collinear equilibrium points, there appear two new ones due to the potential from the belt and the mass ratio. Two triangular equilibrium points exist. These equilibria are affected by radiation of the first primary, small perturbation in the centrifugal force, oblateness of both the test particle and second primary and the effect arising from the mass of the belt. The linear stability of the equilibrium points is explored and the stability outcome of the collinear equilibrium points remains unstable. In the case of the triangular points, motion is stable with respect to some conditions which depend on the critical mass parameter; influenced by the small perturbations, radiating effect of the first primary, oblateness of the test body and second primary and the gravitational potential from the belt. The effects of each of the imposed free parameters are analyzed. The potential from the belt and small perturbation in the Coriolis force are stabilizing parameters while radiation, small perturbation in the centrifugal force and oblateness reduce the stable regions. The overall effect is that the region of stable motion increases under the combine action of these parameters. We have also found the frequencies of the long and short periodic motion around stable triangular points. Illustrative numerical exploration is rendered in the Sun-Jupiter and Sun-Earth systems where we show that in reality, for some values of the system parameters, the additional equilibrium points do not in general exist even when there is a belt to interact with.

A Fuzzy Approach of the Competition on the Air Transport Market

NASA Technical Reports Server (NTRS)

Charfeddine, Souhir; DeColigny, Marc; Camino, Felix Mora; Cosenza, Carlos Alberto Nunes

2003-01-01

The aim of this communication is to study with a new scope the conditions of the equilibrium in an air transport market where two competitive airlines are operating. Each airline is supposed to adopt a strategy maximizing its profit while its estimation of the demand has a fuzzy nature. This leads each company to optimize a program of its proposed services (frequency of the flights and ticket prices) characterized by some fuzzy parameters. The case of monopoly is being taken as a benchmark. Classical convex optimization can be used to solve this decision problem. This approach provides the airline with a new decision tool where uncertainty can be taken into account explicitly. The confrontation of the strategies of the companies, in the ease of duopoly, leads to the definition of a fuzzy equilibrium. This concept of fuzzy equilibrium is more general and can be applied to several other domains. The formulation of the optimization problem and the methodological consideration adopted for its resolution are presented in their general theoretical aspect. In the case of air transportation, where the conditions of management of operations are critical, this approach should offer to the manager elements needed to the consolidation of its decisions depending on the circumstances (ordinary, exceptional events,..) and to be prepared to face all possibilities. Keywords: air transportation, competition equilibrium, convex optimization , fuzzy modeling,

Prediction of chemical speciation in stabilized/solidified wastes using a general chemical equilibrium model. Part 1: Chemical representation of cementitious binders

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

Park, J.Y.; Batchelor, B.

1999-03-01

Chemical equilibrium models are useful to evaluate stabilized/solidified waste. A general equilibrium model, SOLTEQ, a modified version of MINTEQA2 for S/S, was applied to predict the chemical speciations in the stabilized/solidified waste form. A method was developed to prepare SOLTEQ input data that can chemically represent various stabilized/solidified binders. Taylor`s empirical model was used to describe partitioning of alkali ions. As a result, SOLTEQ could represent chemical speciation in pure binder systems such as ordinary Portland cement and ordinary Portland cement + fly ash. Moreover, SOLTEQ could reasonably describe the effects on the chemical speciation due to variations in water-to-cement,more » fly ash contents, and hydration times of various binder systems. However, this application of SOLTEQ was not accurate in predicting concentrations of Ca, Si, and SO{sub 4} ions, due to uncertainties in the CSH solubility model and K{sub sp} values of cement hydrates at high pH values.« less

Surface thermodynamics, surface stress, equations at surfaces and triple lines for deformable bodies.

PubMed

Olives, Juan

2010-03-03

The thermodynamics and mechanics of the surface of a deformable body are studied here, following and refining the general approach of Gibbs. It is first shown that the 'local' thermodynamic variables of the state of the surface are only the temperature, the chemical potentials and the surface strain tensor (true thermodynamic variables, for a viscoelastic solid or a viscous fluid). A new definition of the surface stress is given and the corresponding surface thermodynamics equations are presented. The mechanical equilibrium equation at the surface is then obtained. It involves the surface stress and is similar to the Cauchy equation for the volume. Its normal component is a generalization of the Laplace equation. At a (body-fluid-fluid) triple contact line, two equations are obtained, which represent: (i) the equilibrium of the forces (surface stresses) for a triple line fixed on the body; (ii) the equilibrium relative to the motion of the line with respect to the body. This last equation leads to a strong modification of Young's classical capillary equation.

Econometrics and data of the 9 sector Dynamic General Equilibrium Model. Volume III. Final report

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

Berndt, E.R.; Fraumeni, B.M.; Hudson, E.A.

1981-03-01

This report presents the econometrics and data of the 9 sector Dynamic General Equilibrium Model. There are two key components of 9DGEM - the model of household behavior and the model of produconcrneer behavior. The household model is concerned with decisions on consumption, saving, labor supply and the composition of consumption. The producer model is concerned with output price formation and determination of input patterns and purchases for each of the nine producing sectors. These components form the behavioral basis of DGEM. The remaining components are concerned with constraints, balance conditions, accounting, and government revenues and expenditures (these elements aremore » developed in the report on the model specification).« less

Application of the equilibrium spin technique to a typical low-wing general aviation design

NASA Technical Reports Server (NTRS)

Tischler, M. B.; Barlow, J. B.

1979-01-01

A graphical implementation of the equilibrium technique for obtaining spin modes from rotary balance data is presented. Using this technique, spin modes were computed for the NASA Low-Wing General Aviation Aircraft. The computed angles of attack are within 10 degrees of the NASA spin tunnel results. The method also provides information on the dynamic nature of spin modes. This technique offers the capability of providing a great deal of information on spin modes and recovery, using data from a single experimental installation. Such a technique could be utilized in the preliminary design phase in order to provide basic information on aircraft spin and recovery characteristics. Results, advantages and limitations of the application of this technique are discussed.

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

NASA Technical Reports Server (NTRS)

Englert, Gerald W.; Kochendorfer, Fred D.

1959-01-01

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

Simplifying the complexity of a coupled carbon turnover and pesticide degradation model

NASA Astrophysics Data System (ADS)

Marschmann, Gianna; Erhardt, André H.; Pagel, Holger; Kügler, Philipp; Streck, Thilo

2016-04-01

The mechanistic one-dimensional model PECCAD (PEsticide degradation Coupled to CArbon turnover in the Detritusphere; Pagel et al. 2014, Biogeochemistry 117, 185-204) has been developed as a tool to elucidate regulation mechanisms of pesticide degradation in soil. A feature of this model is that it integrates functional traits of microorganisms, identifiable by molecular tools, and physicochemical processes such as transport and sorption that control substrate availability. Predicting the behavior of microbially active interfaces demands a fundamental understanding of factors controlling their dynamics. Concepts from dynamical systems theory allow us to study general properties of the model such as its qualitative behavior, intrinsic timescales and dynamic stability: Using a Latin hypercube method we sampled the parameter space for physically realistic steady states of the PECCAD ODE system and set up a numerical continuation and bifurcation problem with the open-source toolbox MatCont in order to obtain a complete classification of the dynamical system's behaviour. Bifurcation analysis reveals an equilibrium state of the system entirely controlled by fungal kinetic parameters. The equilibrium is generally unstable in response to small perturbations except for a small band in parameter space where the pesticide pool is stable. Time scale separation is a phenomenon that occurs in almost every complex open physical system. Motivated by the notion of "initial-stage" and "late-stage" decomposers and the concept of r-, K- or L-selected microbial life strategies, we test the applicability of geometric singular perturbation theory to identify fast and slow time scales of PECCAD. Revealing a generic fast-slow structure would greatly simplify the analysis of complex models of organic matter turnover by reducing the number of unknowns and parameters and providing a systematic mathematical framework for studying their properties.

Global impacts of U.S. bioenergy production and policy: A general equilibrium perspective

NASA Astrophysics Data System (ADS)

Evans, Samuel Garner

The conversion of biomass to energy represents a promising pathway forward in efforts to reduce fossil fuel use in the transportation and electricity sectors. In addition to potential benefits, such as greenhouse gas reductions and increased energy security, bioenergy production also presents a unique set of challenges. These challenges include tradeoffs between food and fuel production, distortions in energy markets, and terrestrial emissions associated with changing land-use patterns. Each of these challenges arises from market-mediated responses to bioenergy production, and are therefore largely economic in nature. This dissertation directly addresses these opportunities and challenges by evaluating the economic impacts of U.S. bioenergy production and policy, focusing on both existing and future biomass-to-energy pathways. The analysis approaches the issue from a global, economy-wide perspective, reflecting two important facts. First, that large-scale bioenergy production connects multiple sectors of the economy due to the use of agricultural land resources for biomass production, and competition with fossil fuels in energy markets. Second, markets for both agricultural and energy commodities are highly integrated globally, causing domestic policies to have international effects. The reader can think of this work as being comprised of three parts. Part I provides context through an extensive review of the literature on the market-mediated effects of conventional biofuel production (Chapter 2) and develops a general equilibrium modeling framework for assessing the extent to which these phenomenon present a challenge for future bioenergy pathways (Chapter 3). Part II (Chapter 4) explores the economic impacts of the lignocellulosic biofuel production targets set in the U.S. Renewable Fuel Standard on global agricultural and energy commodity markets. Part III (Chapter 5) extends the analysis to consider potential inefficiencies associated with policy-induced competition for biomass between the electricity and transportation fuel sectors.

Dynamics of a gravity-gradient stabilized flexible spacecraft

NASA Technical Reports Server (NTRS)

Meirovitch, L.; Juang, J. N.

1974-01-01

The dynamics of gravity-gradient stabilized flexible satellite in the neighborhood of a deformed equilibrium configuration are discussed. First the equilibrium configuration was determined by solving a set of nonlinear differential equations. Then stability of motion about the deformed equilibrium was tested by means of the Liapunov direct method. The natural frequencies of oscillation of the complete structure were calculated. The analysis is applicable to the RAE/B satellite.

Computing Equilibrium Chemical Compositions

NASA Technical Reports Server (NTRS)

Mcbride, Bonnie J.; Gordon, Sanford

1995-01-01

Chemical Equilibrium With Transport Properties, 1993 (CET93) computer program provides data on chemical-equilibrium compositions. Aids calculation of thermodynamic properties of chemical systems. Information essential in design and analysis of such equipment as compressors, turbines, nozzles, engines, shock tubes, heat exchangers, and chemical-processing equipment. CET93/PC is version of CET93 specifically designed to run within 640K memory limit of MS-DOS operating system. CET93/PC written in FORTRAN.

A reaction-based paradigm to model reactive chemical transport in groundwater with general kinetic and equilibrium reactions.

PubMed

Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C; Brooks, Scott C; Pace, Molly N; Kim, Young-Jin; Jardine, Philip M; Watson, David B

2007-06-16

This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing N(E) equilibrium reactions and a set of reactive transport equations of M-N(E) kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions.

Comparison of DNA decatenation by Escherichia coli topoisomerase IV and topoisomerase III: implications for non-equilibrium topology simplification

PubMed Central

Seol, Yeonee; Hardin, Ashley H.; Strub, Marie-Paule; Charvin, Gilles; Neuman, Keir C.

2013-01-01

Type II topoisomerases are essential enzymes that regulate DNA topology through a strand-passage mechanism. Some type II topoisomerases relax supercoils, unknot and decatenate DNA to below thermodynamic equilibrium. Several models of this non-equilibrium topology simplification phenomenon have been proposed. The kinetic proofreading (KPR) model postulates that strand passage requires a DNA-bound topoisomerase to collide twice in rapid succession with a second DNA segment, implying a quadratic relationship between DNA collision frequency and relaxation rate. To test this model, we used a single-molecule assay to measure the unlinking rate as a function of DNA collision frequency for Escherichia coli topoisomerase IV (topo IV) that displays efficient non-equilibrium topology simplification activity, and for E. coli topoisomerase III (topo III), a type IA topoisomerase that unlinks and unknots DNA to equilibrium levels. Contrary to the predictions of the KPR model, topo IV and topo III unlinking rates were linearly related to the DNA collision frequency. Furthermore, topo III exhibited decatenation activity comparable with that of topo IV, supporting proposed roles for topo III in DNA segregation. This study enables us to rule out the KPR model for non-equilibrium topology simplification. More generally, we establish an experimental approach to systematically control DNA collision frequency. PMID:23460205

The modeling and analysis of the word-of-mouth marketing

NASA Astrophysics Data System (ADS)

Li, Pengdeng; Yang, Xiaofan; Yang, Lu-Xing; Xiong, Qingyu; Wu, Yingbo; Tang, Yuan Yan

2018-03-01

As compared to the traditional advertising, word-of-mouth (WOM) communications have striking advantages such as significantly lower cost and much faster propagation, and this is especially the case with the popularity of online social networks. This paper focuses on the modeling and analysis of the WOM marketing. A dynamic model, known as the SIPNS model, capturing the WOM marketing processes with both positive and negative comments is established. On this basis, a measure of the overall profit of a WOM marketing campaign is proposed. The SIPNS model is shown to admit a unique equilibrium, and the equilibrium is determined. The impact of different factors on the equilibrium of the SIPNS model is illuminated through theoretical analysis. Extensive experimental results suggest that the equilibrium is much likely to be globally attracting. Finally, the influence of different factors on the expected overall profit of a WOM marketing campaign is ascertained both theoretically and experimentally. Thereby, some promotion strategies are recommended. To our knowledge, this is the first time the WOM marketing is treated in this way.

Minimization of lumen depreciation in LED lamps using thermal transient behavior analysis and design optimizations.

PubMed

Khan, M Nisa

2016-02-10

We expansively investigate thermal behaviors of various general-purpose light-emitting diode (LED) lamps and apply our measured results, validated by simulation, to establish lamp design rules for optimizing their optical and thermal properties. These design rules provide the means to minimize lumen depreciation over time by minimizing the periods for lamps to reach thermal steady-state while maintaining their high luminous efficacy and omnidirectional light distribution capability. While it is well known that minimizing the junction temperature of an LED leads to a longer lifetime and an increased lumen output, our study demonstrates, for the first time, to the best of our knowledge, that it is also important to minimize the time it takes to reach thermal equilibrium because doing so minimizes lumen depreciation and enhances light output and color stability during operation. Specifically, we have found that, in addition to inadequate heat-sink fin areas for a lamp configuration, LEDs mounted on multiple boards, as opposed to a single board, lead to longer periods for reaching thermal equilibrium contributing to larger lumen depreciation.

Molecular description of steady supersonic free jets

NASA Astrophysics Data System (ADS)

Montero, S.

2017-09-01

A detailed analysis of the non-local thermal equilibrium (n-LTE) problem in the paraxial zone of silence of supersonic free jets is reported. The study is based on a hybrid approach that combines Navier-Stokes equations with a kinetic equation derived from the generalized Boltzmann (Waldmann-Snider) equation. The resulting system is solved for those flow quantities not easily amenable to experimental measure (translational temperature, flow velocity, and entropy) in terms of the quantities that can be measured accurately (distance, number density, population of rotational states, and their gradients). The reported solutions are essentially exact and are formulated in terms of macroscopic quantities, as well as in terms of elementary collision processes. Emphasis is made on the influence of dissipative effects onto the flow (viscous and diabatic) and of the breakdown of thermal equilibrium onto the evolution of entropy and translational temperature. The influence of inelastic collisions onto these effects is analysed in depth. The reported equations are aimed at optimizing the experimental knowledge of the n-LTE problem and its quantitative interpretation in terms of state-to-state rates for inelastic collisions.

Thermal conductivity of disordered two-dimensional binary alloys.

PubMed

Zhou, Yang; Guo, Zhi-Xin; Cao, Hai-Yuan; Chen, Shi-You; Xiang, Hong-Jun; Gong, Xin-Gao

2016-10-20

Using non-equilibrium molecular dynamics simulations, we have studied the effect of disorder on the thermal conductivity of two-dimensional (2D) C 1-x N x alloys. We find that the thermal conductivity not only depends on the substitution concentration of nitrogen, but also strongly depends on the disorder distribution. A general linear relationship is revealed between the thermal conductivity and the participation ratio of phonons in 2D alloys. Localization mode analysis further indicates that the thermal conductivity variation in the ordered alloys can be attributed to the number of inequivalent atoms. As for the disordered alloys, we find that the thermal conductivity variation can be described by a simple linear formula with the disorder degree and the substitution concentration. The present study suggests some general guidance for phonon manipulation and thermal engineering in low dimensional alloys.

Thermodynamic Bethe ansatz for non-equilibrium steady states: exact energy current and fluctuations in integrable QFT

NASA Astrophysics Data System (ADS)

Castro-Alvaredo, Olalla; Chen, Yixiong; Doyon, Benjamin; Hoogeveen, Marianne

2014-03-01

We evaluate the exact energy current and scaled cumulant generating function (related to the large-deviation function) in non-equilibrium steady states with energy flow, in any integrable model of relativistic quantum field theory (IQFT) with diagonal scattering. Our derivations are based on various recent results of Bernard and Doyon. The steady states are built by connecting homogeneously two infinite halves of the system thermalized at different temperatures Tl, Tr, and waiting for a long time. We evaluate the current J(Tl, Tr) using the exact QFT density matrix describing these non-equilibrium steady states and using Zamolodchikov’s method of the thermodynamic Bethe ansatz (TBA). The scaled cumulant generating function is obtained from the extended fluctuation relations which hold in integrable models. We verify our formula in particular by showing that the conformal field theory (CFT) result is obtained in the high-temperature limit. We analyze numerically our non-equilibrium steady-state TBA equations for three models: the sinh-Gordon model, the roaming trajectories model, and the sine-Gordon model at a particular reflectionless point. Based on the numerics, we conjecture that an infinite family of non-equilibrium c-functions, associated with the scaled cumulants, can be defined, which we interpret physically. We study the full scaled distribution function and find that it can be described by a set of independent Poisson processes. Finally, we show that the ‘additivity’ property of the current, which is known to hold in CFT and was proposed to hold more generally, does not hold in general IQFT—that is, J(Tl, Tr) is not of the form f(Tl) - f(Tr).

Equilibrium paths analysis of materials with rheological properties by using the chaos theory

NASA Astrophysics Data System (ADS)

Bednarek, Paweł; Rządkowski, Jan

2018-01-01

The numerical equilibrium path analysis of the material with random rheological properties by using standard procedures and specialist computer programs was not successful. The proper solution for the analysed heuristic model of the material was obtained on the base of chaos theory elements and neural networks. The paper deals with mathematical reasons of used computer programs and also are elaborated the properties of the attractor used in analysis. There are presented results of conducted numerical analysis both in a numerical and in graphical form for the used procedures.

Using Simple Quadratic Equations to Estimate Equilibrium Concentrations of an Acid

ERIC Educational Resources Information Center

Brilleslyper, Michael A.

2004-01-01

Application of quadratic equations to standard problem in chemistry like finding equilibrium concentrations of ions in an acid solution is explained. This clearly shows that pure mathematical analysis has meaningful applications in other areas as well.

On the dynamics aspects for the plane motion of a particle under the action of potential forces in the presence of a magnetic field

NASA Astrophysics Data System (ADS)

Mnasri, C.; Elmandouh, A. A.

2018-06-01

This article deals with the general motion of a particle moving in the Euclidean plane under the influence of a conservative potential force in the presence of a magnetic field perpendicular to the plane of the motion. We introduce the conditions for which this motion is not algebraically integrable by using Kowalevski's exponents. We present the equilibrium positions and study their stability and moreover, we clarify that the existence of the magnetic field acts as a stabilizer for maximum unstable equilibrium points for the effective potential. We employ Lyapunov theorem to construct the periodic solutions near the equilibrium points. The allowed regions of motion are specified and illustrated graphically.

Universal ideal behavior and macroscopic work relation of linear irreversible stochastic thermodynamics

NASA Astrophysics Data System (ADS)

Ma, Yi-An; Qian, Hong

2015-06-01

We revisit the Ornstein-Uhlenbeck (OU) process as the fundamental mathematical description of linear irreversible phenomena, with fluctuations, near an equilibrium. By identifying the underlying circulating dynamics in a stationary process as the natural generalization of classical conservative mechanics, a bridge between a family of OU processes with equilibrium fluctuations and thermodynamics is established through the celebrated Helmholtz theorem. The Helmholtz theorem provides an emergent macroscopic ‘equation of state’ of the entire system, which exhibits a universal ideal thermodynamic behavior. Fluctuating macroscopic quantities are studied from the stochastic thermodynamic point of view and a non-equilibrium work relation is obtained in the macroscopic picture, which may facilitate experimental study and application of the equalities due to Jarzynski, Crooks, and Hatano and Sasa.

Fugacity and concentration gradients in a gravity field

NASA Technical Reports Server (NTRS)

May, C. E.

1986-01-01

Equations are reviewed which show that at equilibrium fugacity and concentration gradients can exist in gravitational fields. At equilibrium, the logarithm of the ratio of the fugacities of a species at two different locations in a gravitational field is proportional to the difference in the heights of the two locations and the molecular weight of the species. An analogous relation holds for the concentration ratios in a multicomponent system. The ratio is calculated for a variety of examples. The kinetics for the general process are derived, and the time required to approach equilibrium is calculated for several systems. The following special topics are discussed: ionic solutions, polymers, multiphase systems, hydrostatic pressure, osmotic pressure, and solubility gradients in a gravity field.

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.

Temperature lapse rates at restricted thermodynamic equilibrium. Part II: Saturated air and further discussions

NASA Astrophysics Data System (ADS)

Björnbom, Pehr

2016-03-01

In the first part of this work equilibrium temperature profiles in fluid columns with ideal gas or ideal liquid were obtained by numerically minimizing the column energy at constant entropy, equivalent to maximizing column entropy at constant energy. A minimum in internal plus potential energy for an isothermal temperature profile was obtained in line with Gibbs' classical equilibrium criterion. However, a minimum in internal energy alone for adiabatic temperature profiles was also obtained. This led to a hypothesis that the adiabatic lapse rate corresponds to a restricted equilibrium state, a type of state in fact discussed already by Gibbs. In this paper similar numerical results for a fluid column with saturated air suggest that also the saturated adiabatic lapse rate corresponds to a restricted equilibrium state. The proposed hypothesis is further discussed and amended based on the previous and the present numerical results and a theoretical analysis based on Gibbs' equilibrium theory.

Econometrically calibrated computable general equilibrium models: Applications to the analysis of energy and climate politics

NASA Astrophysics Data System (ADS)

Schu, Kathryn L.

Economy-energy-environment models are the mainstay of economic assessments of policies to reduce carbon dioxide (CO2) emissions, yet their empirical basis is often criticized as being weak. This thesis addresses these limitations by constructing econometrically calibrated models in two policy areas. The first is a 35-sector computable general equilibrium (CGE) model of the U.S. economy which analyzes the uncertain impacts of CO2 emission abatement. Econometric modeling of sectors' nested constant elasticity of substitution (CES) cost functions based on a 45-year price-quantity dataset yields estimates of capital-labor-energy-material input substitution elasticities and biases of technical change that are incorporated into the CGE model. I use the estimated standard errors and variance-covariance matrices to construct the joint distribution of the parameters of the economy's supply side, which I sample to perform Monte Carlo baseline and counterfactual runs of the model. The resulting probabilistic abatement cost estimates highlight the importance of the uncertainty in baseline emissions growth. The second model is an equilibrium simulation of the market for new vehicles which I use to assess the response of vehicle prices, sales and mileage to CO2 taxes and increased corporate average fuel economy (CAFE) standards. I specify an econometric model of a representative consumer's vehicle preferences using a nested CES expenditure function which incorporates mileage and other characteristics in addition to prices, and develop a novel calibration algorithm to link this structure to vehicle model supplies by manufacturers engaged in Bertrand competition. CO2 taxes' effects on gasoline prices reduce vehicle sales and manufacturers' profits if vehicles' mileage is fixed, but these losses shrink once mileage can be adjusted. Accelerated CAFE standards induce manufacturers to pay fines for noncompliance rather than incur the higher costs of radical mileage improvements. Neither policy induces major increases in fuel economy.

Computer model of one-dimensional equilibrium controlled sorption processes

USGS Publications Warehouse

Grove, D.B.; Stollenwerk, K.G.

1984-01-01

A numerical solution to the one-dimensional solute-transport equation with equilibrium-controlled sorption and a first-order irreversible-rate reaction is presented. The computer code is written in FORTRAN language, with a variety of options for input and output for user ease. Sorption reactions include Langmuir, Freundlich, and ion-exchange, with or without equal valance. General equations describing transport and reaction processes are solved by finite-difference methods, with nonlinearities accounted for by iteration. Complete documentation of the code, with examples, is included. (USGS)

A chaotic jerk system with non-hyperbolic equilibrium: Dynamics, effect of time delay and circuit realisation

NASA Astrophysics Data System (ADS)

Rajagopal, Karthikeyan; Pham, Viet-Thanh; Tahir, Fadhil Rahma; Akgul, Akif; Abdolmohammadi, Hamid Reza; Jafari, Sajad

2018-04-01

The literature on chaos has highlighted several chaotic systems with special features. In this work, a novel chaotic jerk system with non-hyperbolic equilibrium is proposed. The dynamics of this new system is revealed through equilibrium analysis, phase portrait, bifurcation diagram and Lyapunov exponents. In addition, we investigate the time-delay effects on the proposed system. Realisation of such a system is presented to verify its feasibility.

Entropy production in a fluid-solid system far from thermodynamic equilibrium.

PubMed

Chung, Bong Jae; Ortega, Blas; Vaidya, Ashwin

2017-11-24

The terminal orientation of a rigid body in a moving fluid is an example of a dissipative system, out of thermodynamic equilibrium and therefore a perfect testing ground for the validity of the maximum entropy production principle (MaxEP). Thus far, dynamical equations alone have been employed in studying the equilibrium states in fluid-solid interactions, but these are far too complex and become analytically intractable when inertial effects come into play. At that stage, our only recourse is to rely on numerical techniques which can be computationally expensive. In our past work, we have shown that the MaxEP is a reliable tool to help predict orientational equilibrium states of highly symmetric bodies such as cylinders, spheroids and toroidal bodies. The MaxEP correctly helps choose the stable equilibrium in these cases when the system is slightly out of thermodynamic equilibrium. In the current paper, we expand our analysis to examine i) bodies with fewer symmetries than previously reported, for instance, a half-ellipse and ii) when the system is far from thermodynamic equilibrium. Using two-dimensional numerical studies at Reynolds numbers ranging between 0 and 14, we examine the validity of the MaxEP. Our analysis of flow past a half-ellipse shows that overall the MaxEP is a good predictor of the equilibrium states but, in the special case of the half-ellipse with aspect ratio much greater than unity, the MaxEP is replaced by the Min-MaxEP, at higher Reynolds numbers when inertial effects come into play. Experiments in sedimentation tanks and with hinged bodies in a flow tank confirm these calculations.

Historical Change of Equilibrium Water Temperature in Japan

NASA Astrophysics Data System (ADS)

Miyamoto, H.

2015-12-01

Changes in freshwater ecosystems due to a climate change have been great concern for sustainable river basin management both for water resources utilization and ecological conservation. However, their impact seems to be difficult to evaluate because of wide variety of basin characteristics along a river network both in nature and social environment. This presentation uses equilibrium water temperature as a simple criterion index for evaluating the long-term changes of stream thermal environment due to the historical climate change in Japan. It examines, at first, the relationship between the equilibrium water temperature and the stream temperature observed for 7 years at a lower reach in the Ibo River, Japan. It analyzes, then, the seasonal and regional trends of the equilibrium water temperature change for the last 50 years at 133 meteorological station sites throughout Japan, discussing their rising or falling characteristics. The correlation analysis at the local reach of the Ibo River shows that the equilibrium water temperature has similar trend of change as the stream temperature. However, its value tends to be higher than the stream temperature in summer, while lower in winter. The onset of the higher equilibrium water temperature fluctuates annually from mid February to early April. This onset fluctuation at each spring could be influenced by the different amount of snow at the antecedent winter. The rising or falling trends of the equilibrium water temperature are analyzed both annually and seasonally through the regression analysis of the 133 sites in Japan. Consequently, the trends of the temperature change could be categorized by 12 patterns. As for the seasonal analysis, the results shows that there are many sites indicating the falling trend in spring and summer, and rising trends in autumn and winter. In particular, winter has the strong rising tendency throughout Japan. As for the regional analysis, the result illustrates the precise rationality; e.g., northern parts of Japan show the temperature fall in spring and the temperature rise in autumn, while the urbanized regions along the Pacific coastline indicate the temperature rise in all the four seasons.

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

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

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

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

Pharmaceutical industry and trade liberalization using computable general equilibrium model.

PubMed

Barouni, M; Ghaderi, H; Banouei, Aa

2012-01-01

Computable general equilibrium models are known as a powerful instrument in economic analyses and widely have been used in order to evaluate trade liberalization effects. The purpose of this study was to provide the impacts of trade openness on pharmaceutical industry using CGE model. Using a computable general equilibrium model in this study, the effects of decrease in tariffs as a symbol of trade liberalization on key variables of Iranian pharmaceutical products were studied. Simulation was performed via two scenarios in this study. The first scenario was the effect of decrease in tariffs of pharmaceutical products as 10, 30, 50, and 100 on key drug variables, and the second was the effect of decrease in other sectors except pharmaceutical products on vital and economic variables of pharmaceutical products. The required data were obtained and the model parameters were calibrated according to the social accounting matrix of Iran in 2006. The results associated with simulation demonstrated that the first scenario has increased import, export, drug supply to markets and household consumption, while import, export, supply of product to market, and household consumption of pharmaceutical products would averagely decrease in the second scenario. Ultimately, society welfare would improve in all scenarios. We presents and synthesizes the CGE model which could be used to analyze trade liberalization policy issue in developing countries (like Iran), and thus provides information that policymakers can use to improve the pharmacy economics.

Epidemiological implications of mobility between a large urban centre and smaller satellite cities.

PubMed

Arino, Julien; Portet, Stéphanie

2015-11-01

An SIR infectious disease propagation model is considered that incorporates mobility of individuals between a large urban centre and smaller satellite cities. Because of the difference in population sizes, the urban centre has standard incidence and satellite cities have mass action incidence. It is shown that the general basic reproduction number [Formula: see text] acts as a threshold between global asymptotic stability of the disease free equilibrium and disease persistence. The case of Winnipeg (MB, Canada) and some neighbouring satellite communities is then considered numerically to complement the mathematical analysis, highlighting the importance of taking into account not only [Formula: see text] but also other measures of disease severity. It is found that the large urban centre governs most of the behaviour of the general system and control of the spread is better achieved by targeting it rather than reducing movement between the units. Also, the capacity of a satellite city to affect the general system depends on its population size and its connectivity to the main urban centre.

Theoretical analysis for the design of the French watt balance experiment force comparator

NASA Astrophysics Data System (ADS)

Pinot, Patrick; Genevès, Gerard; Haddad, Darine; David, Jean; Juncar, Patrick; Lecollinet, Michel; Macé, Stéphane; Villar, François

2007-09-01

This paper presents a preliminary analysis for designing a force comparator to be used in the French watt balance experiment. The first stage of this experiment consists in a static equilibrium, by means of a mechanical beam balance, between a gravitational force (a weight of an artefact having a known mass submitted to the acceleration due to the gravity) and a vertical electromagnetic force acting on a coil driven by a current subject to the magnetic induction field provided by a permanent magnet. The principle of the force comparison in the French experiment is explained. The general design configuration of the force balance using flexure strips as pivots is discussed and theoretical calculation results based on realistic assumptions of the static and dynamic behaviors of the balance are presented.

Theoretical analysis for the design of the French watt balance experiment force comparator.

PubMed

Pinot, Patrick; Genevès, Gerard; Haddad, Darine; David, Jean; Juncar, Patrick; Lecollinet, Michel; Macé, Stéphane; Villar, François

2007-09-01

This paper presents a preliminary analysis for designing a force comparator to be used in the French watt balance experiment. The first stage of this experiment consists in a static equilibrium, by means of a mechanical beam balance, between a gravitational force (a weight of an artefact having a known mass submitted to the acceleration due to the gravity) and a vertical electromagnetic force acting on a coil driven by a current subject to the magnetic induction field provided by a permanent magnet. The principle of the force comparison in the French experiment is explained. The general design configuration of the force balance using flexure strips as pivots is discussed and theoretical calculation results based on realistic assumptions of the static and dynamic behaviors of the balance are presented.

The physics of osmotic pressure

NASA Astrophysics Data System (ADS)

Bowler, M. G.

2017-09-01

Osmosis drives the development of a pressure difference of many atmospheres between a dilute solution and pure solvent with which it is in contact through a semi-permeable membrane. The educational importance of this paper is that it presents a novel treatment in terms of fluid mechanics that is quantitative and exact. It is also simple and intuitive, showing vividly how osmotic pressures are generated and maintained in equilibrium, driven by differential solvent pressures. The present rigorous analysis using the virial theorem seems unknown and can be easily understood—and taught—at various different levels. It should be valuable to undergraduates, graduate students and indeed to the general physicist.

Kinetic analysis of central ( sup 11 C)raclopride binding to D2-dopamine receptors studied by PET--a comparison to the equilibrium analysis

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

Farde, L.; Eriksson, L.; Blomquist, G.

1989-10-01

(11C)Raclopride binding to central D2-dopamine receptors in humans has previously been examined by positron emission tomography (PET). Based on the rapid occurrence of binding equilibrium, a saturation analysis has been developed for the determination of receptor density (Bmax) and affinity (Kd). For analysis of PET measurements obtained with other ligands, a kinetic three-compartment model has been used. In the present study, the brain uptake of (11C)raclopride was analyzed further by applying both a kinetic and an equilibrium analysis to data obtained from four PET experiments in each of three healthy subjects. First regional CBV was determined. In the second andmore » third experiment, (11C)-raclopride with high and low specific activity was used. In a fourth experiment, the (11C)raclopride enantiomer (11C)FLB472 was used to examine the concentration of free radioligand and nonspecific binding in brain. Radio-activity in arterial blood was measured using an automated blood sampling system. Bmax and Kd values for (11C)raclopride binding could be determined also with the kinetic analysis. As expected theoretically, those values were similar to those obtained with the equilibrium analysis. In addition, the kinetic analysis allowed separate determination of the association and dissociation rate constants, kon and koff, respectively. Examination of (11C)raclopride and (11C)FLB472 uptake in brain regions devoid of specific D2-dopamine receptor binding indicated a fourth compartment in which uptake was reversible, nonstereoselective, and nonsaturable in the dose range studied.« less

Generalized Kapchinskij-Vladimirskij Distribution and Beam Matrix for Phase-Space Manipulations of High-Intensity Beams

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

Chung, Moses; Qin, Hong; Davidson, Ronald C.

In an uncoupled linear lattice system, the Kapchinskij-Vladimirskij (KV) distribution formulated on the basis of the single-particle Courant-Snyder invariants has served as a fundamental theoretical basis for the analyses of the equilibrium, stability, and transport properties of high-intensity beams for the past several decades. Recent applications of high-intensity beams, however, require beam phase-space manipulations by intentionally introducing strong coupling. Here in this Letter, we report the full generalization of the KV model by including all of the linear (both external and space-charge) coupling forces, beam energy variations, and arbitrary emittance partition, which all form essential elements for phase-space manipulations. Themore » new generalized KV model yields spatially uniform density profiles and corresponding linear self-field forces as desired. Finally, the corresponding matrix envelope equations and beam matrix for the generalized KV model provide important new theoretical tools for the detailed design and analysis of high-intensity beam manipulations, for which previous theoretical models are not easily applicable.« less

Generalized Kapchinskij-Vladimirskij Distribution and Beam Matrix for Phase-Space Manipulations of High-Intensity Beams

DOE PAGES

Chung, Moses; Qin, Hong; Davidson, Ronald C.; ...

2016-11-23

In an uncoupled linear lattice system, the Kapchinskij-Vladimirskij (KV) distribution formulated on the basis of the single-particle Courant-Snyder invariants has served as a fundamental theoretical basis for the analyses of the equilibrium, stability, and transport properties of high-intensity beams for the past several decades. Recent applications of high-intensity beams, however, require beam phase-space manipulations by intentionally introducing strong coupling. Here in this Letter, we report the full generalization of the KV model by including all of the linear (both external and space-charge) coupling forces, beam energy variations, and arbitrary emittance partition, which all form essential elements for phase-space manipulations. Themore » new generalized KV model yields spatially uniform density profiles and corresponding linear self-field forces as desired. Finally, the corresponding matrix envelope equations and beam matrix for the generalized KV model provide important new theoretical tools for the detailed design and analysis of high-intensity beam manipulations, for which previous theoretical models are not easily applicable.« less

Analysis of A Virus Dynamics Model

NASA Astrophysics Data System (ADS)

Zhang, Baolin; Li, Jianquan; Li, Jia; Zhao, Xin

2018-03-01

In order to more accurately characterize the virus infection in the host, a virus dynamics model with latency and virulence is established and analyzed in this paper. The positivity and boundedness of the solution are proved. After obtaining the basic reproduction number and the existence of infected equilibrium, the Lyapunov method and the LaSalle invariance principle are used to determine the stability of the uninfected equilibrium and infected equilibrium by constructing appropriate Lyapunov functions. We prove that, when the basic reproduction number does not exceed 1, the uninfected equilibrium is globally stable, the virus can be cleared eventually; when the basic reproduction number is more than 1, the infected equilibrium is globally stable, the virus will persist in the host at a certain level. The effect of virulence and latency on infection is also discussed.

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

NASA Astrophysics Data System (ADS)

Xu, Rui; Gan, Qintao; Ma, Zhien

2009-08-01

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

The construction of general basis functions in reweighting ensemble dynamics simulations: Reproduce equilibrium distribution in complex systems from multiple short simulation trajectories

NASA Astrophysics Data System (ADS)

Zhang, Chuan-Biao; Ming, Li; Xin, Zhou

2015-12-01

Ensemble simulations, which use multiple short independent trajectories from dispersive initial conformations, rather than a single long trajectory as used in traditional simulations, are expected to sample complex systems such as biomolecules much more efficiently. The re-weighted ensemble dynamics (RED) is designed to combine these short trajectories to reconstruct the global equilibrium distribution. In the RED, a number of conformational functions, named as basis functions, are applied to relate these trajectories to each other, then a detailed-balance-based linear equation is built, whose solution provides the weights of these trajectories in equilibrium distribution. Thus, the sufficient and efficient selection of basis functions is critical to the practical application of RED. Here, we review and present a few possible ways to generally construct basis functions for applying the RED in complex molecular systems. Especially, for systems with less priori knowledge, we could generally use the root mean squared deviation (RMSD) among conformations to split the whole conformational space into a set of cells, then use the RMSD-based-cell functions as basis functions. We demonstrate the application of the RED in typical systems, including a two-dimensional toy model, the lattice Potts model, and a short peptide system. The results indicate that the RED with the constructions of basis functions not only more efficiently sample the complex systems, but also provide a general way to understand the metastable structure of conformational space. Project supported by the National Natural Science Foundation of China (Grant No. 11175250).

Linear dynamics of classical spin as Mobius transformation

DOE PAGES

Galda, Alexey; Vinokur, Valerii М.

2017-04-26

Though the overwhelming majority of natural processes occur far from the equilibrium, general theoretical approaches to non-equilibrium phase transitions remain scarce. Recent breakthroughs introduced a description of open dissipative systems in terms of non-Hermitian quantum mechanics enabling the identification of a class of non-equilibrium phase transitions associated with the loss of combined parity (reflection) and time-reversal symmetries. Here we report that the time evolution of a single classical spin (e.g. monodomain ferromagnet) governed by the Landau-Lifshitz-Gilbert-Slonczewski equation in the absence of magnetic anisotropy terms is described by a Mobius transformation in complex stereographic coordinates. We identify the parity-time symmetry-breaking phasemore » transition occurring in spin-transfer torque-driven linear spin systems as a transition between hyperbolic and loxodromic classes of Mobius transformations, with the critical point of the transition corresponding to the parabolic transformation. However, this establishes the understanding of non-equilibrium phase transitions as topological transitions in configuration space.« less

New insights for mesospheric OH: multi-quantum vibrational relaxation as a driver for non-local thermodynamic equilibrium

PubMed Central

Kalogerakis, Konstantinos S.; Matsiev, Daniel; Cosby, Philip C.; Dodd, James A.; Falcinelli, Stefano; Hedin, Jonas; Kutepov, Alexander A.; Noll, Stefan; Panka, Peter A.; Romanescu, Constantin; Thiebaud, Jérôme E.

2018-01-01

The question of whether mesospheric OH(υ) rotational population distributions are in equilibrium with the local kinetic temperature has been debated over several decades. Despite several indications for the existence of non-equilibrium effects, the general consensus has been that emissions originating from low rotational levels are thermalized. Sky spectra simultaneously observing several vibrational levels demonstrated reproducible trends in the extracted OH(υ) rotational temperatures as a function of vibrational excitation. Laboratory experiments provided information on rotational energy transfer and direct evidence for fast multi-quantum OH(high-υ) vibrational relaxation by O atoms. We examine the relationship of the new relaxation pathways with the behavior exhibited by OH(υ) rotational population distributions. Rapid OH(high-υ) + O multi-quantum vibrational relaxation connects high and low vibrational levels and enhances the hot tail of the OH(low-υ) rotational distributions. The effective rotational temperatures of mesospheric OH(υ) are found to deviate from local thermodynamic equilibrium for all observed vibrational levels. PMID:29503514

Equilibrium shapes of a heterogeneous bubble in an electric field: a variational formulation and numerical verifications

NASA Astrophysics Data System (ADS)

Wang, Hanxiong; Liu, Liping; Liu, Dong

2017-03-01

The equilibrium shape of a bubble/droplet in an electric field is important for electrowetting over dielectrics (EWOD), electrohydrodynamic (EHD) enhancement for heat transfer and electro-deformation of a single biological cell among others. In this work, we develop a general variational formulation in account of electro-mechanical couplings. In the context of EHD, we identify the free energy functional and the associated energy minimization problem that determines the equilibrium shape of a bubble in an electric field. Based on this variational formulation, we implement a fixed mesh level-set gradient method for computing the equilibrium shapes. This numerical scheme is efficient and validated by comparing with analytical solutions at the absence of electric field and experimental results at the presence of electric field. We also present simulation results for zero gravity which will be useful for space applications. The variational formulation and numerical scheme are anticipated to have broad applications in areas of EWOD, EHD and electro-deformation in biomechanics.

Game Design and Analysis for Price-Based Demand Response: An Aggregate Game Approach.

PubMed

Ye, Maojiao; Hu, Guoqiang

2016-02-18

In this paper, an aggregate game is adopted for the modeling and analysis of energy consumption control in smart grid. Since the electricity users' cost functions depend on the aggregate energy consumption, which is unknown to the end users, an average consensus protocol is employed to estimate it. By neighboring communication among the users about their estimations on the aggregate energy consumption, Nash seeking strategies are developed. Convergence properties are explored for the proposed Nash seeking strategies. For energy consumption game that may have multiple isolated Nash equilibria, a local convergence result is derived. The convergence is established by utilizing singular perturbation analysis and Lyapunov stability analysis. Energy consumption control for a network of heating, ventilation, and air conditioning systems is investigated. Based on the uniqueness of the Nash equilibrium, it is shown that the players' actions converge to a neighborhood of the unique Nash equilibrium nonlocally. More specially, if the unique Nash equilibrium is an inner Nash equilibrium, an exponential convergence result is obtained. Energy consumption game with stubborn players is studied. In this case, the actions of the rational players can be driven to a neighborhood of their best response strategies by using the proposed method. Numerical examples are presented to verify the effectiveness of the proposed methods.

The Existence and Stability Analysis of the Equilibria in Dengue Disease Infection Model

NASA Astrophysics Data System (ADS)

Anggriani, N.; Supriatna, A. K.; Soewono, E.

2015-06-01

In this paper we formulate an SIR (Susceptible - Infective - Recovered) model of Dengue fever transmission with constant recruitment. We found a threshold parameter K0, known as the Basic Reproduction Number (BRN). This model has two equilibria, disease-free equilibrium and endemic equilibrium. By constructing suitable Lyapunov function, we show that the disease- free equilibrium is globally asymptotic stable whenever BRN is less than one and when it is greater than one, the endemic equilibrium is globally asymptotic stable. Numerical result shows the dynamic of each compartment together with effect of multiple bio-agent intervention as a control to the dengue transmission.

Rural water supply in Kerala, India: How to emerge from a low-level equilibrium trap

NASA Astrophysics Data System (ADS)

Singh, Bhanwar; Ramasubban, Radhika; Bhatia, Ramesh; Briscoe, John; Griffin, Charles C.; Kim, Chongchun

1993-07-01

Large quantities of financial and human resources have been devoted to improving rural water supplies in developing countries over the past two decades. Many projects have been successful, but many have failed to meet the needs of the intended beneficiaries. Evidence of the failures lies in the unused and poorly maintained systems that are scattered throughout rural areas of the developing world. The current situation in water supply in rural Kerala, India, reflects this general observation and can be described as a "low-level equilibrium trap." Water systems provide a low level of service with few yard taps. The monthly tariff for water from household connections is low. With few connectors and low tariffs, little revenue is generated beyond subsidies provided by the government. The water authority can afford to maintain the system up to a level at which the reliability of service is low, forcing consumers to supplement piped water from traditional sources. This study analyzes contingent valuation data collected in three areas of Kerala to evaluate the possibility of lifting the system out of this trap. The analysis shows that by making a few critical policy changes, encouraging private connections and financing those connections through higher tariffs, the system can ratchet up to a "high-level equilibrium" in which there are many connectors, monthly revenues are greatly increased, and consumer welfare improves. Such a system would be better financed, making it possible to improve the reliability and quality of the service.

Laboratory longitudinal diffusion tests: 1. Dimensionless formulations and validity of simplified solutions

NASA Astrophysics Data System (ADS)

Takeda, M.; Nakajima, H.; Zhang, M.; Hiratsuka, T.

2008-04-01

To obtain reliable diffusion parameters for diffusion testing, multiple experiments should not only be cross-checked but the internal consistency of each experiment should also be verified. In the through- and in-diffusion tests with solution reservoirs, test interpretation of different phases often makes use of simplified analytical solutions. This study explores the feasibility of steady, quasi-steady, equilibrium and transient-state analyses using simplified analytical solutions with respect to (i) valid conditions for each analytical solution, (ii) potential error, and (iii) experimental time. For increased generality, a series of numerical analyses are performed using unified dimensionless parameters and the results are all related to dimensionless reservoir volume (DRV) which includes only the sorptive parameter as an unknown. This means the above factors can be investigated on the basis of the sorption properties of the testing material and/or tracer. The main findings are that steady, quasi-steady and equilibrium-state analyses are applicable when the tracer is not highly sorptive. However, quasi-steady and equilibrium-state analyses become inefficient or impractical compared to steady state analysis when the tracer is non-sorbing and material porosity is significantly low. Systematic and comprehensive reformulation of analytical models enables the comparison of experimental times between different test methods. The applicability and potential error of each test interpretation can also be studied. These can be applied in designing, performing, and interpreting diffusion experiments by deducing DRV from the available information for the target material and tracer, combined with the results of this study.

A Computer Algebra Approach to Solving Chemical Equilibria in General Chemistry

ERIC Educational Resources Information Center

Kalainoff, Melinda; Lachance, Russ; Riegner, Dawn; Biaglow, Andrew

2012-01-01

In this article, we report on a semester-long study of the incorporation into our general chemistry course, of advanced algebraic and computer algebra techniques for solving chemical equilibrium problems. The method presented here is an alternative to the commonly used concentration table method for describing chemical equilibria in general…

Physics Meets Art in the General Education Core

ERIC Educational Resources Information Center

Dark, Marta L.; Hylton, Derrick J.

2018-01-01

This article describes a general education course offering, Physics and the Arts. During the development of this course, physics and arts faculty collaborated closely. We cover the usual physics phenomena for such a course--light, color, and sound--in addition to gravity, equilibrium, and spacetime. Goals of the course are to increase students'…

Freight transportation improvements and the economy

DOT National Transportation Integrated Search

2004-06-01

This report summarizes the results of the Federal Highway Administrations (FHWAs) work on the economic benefits of transportation improvements using macroeconomic, microeconomic, and general equilibrium approaches. Detailed information is provi...

The Adverse Effects of Le Châtelier's Principle on Teacher Understanding of Chemical Equilibrium

NASA Astrophysics Data System (ADS)

Cheung, Derek

2009-04-01

Although the scientific inadequacy of Le Châtelier's principle has long been documented in the literature, the principle is still treated as a central concept of chemical equilibrium by textbook writers and teachers in many countries. In the past, researchers' interest has focused on student misconceptions about chemical equilibrium and has neglected teacher misconceptions. This study aimed to determine how Le Châtelier's principle adversely affects teachers' ability to solve chemical equilibrium problems. This area of research is critically important because teachers cannot help their students understand what they themselves do not understand. In this study, a misconception test was developed and administered to a sample of 33 secondary chemistry teachers in Hong Kong. The test consisted of three open-ended chemical equilibrium questions. Analysis of teacher responses revealed that most of the 33 teachers failed the test as they relied on Le Châtelier's principle rather than the equilibrium law to tackle the three chemical equilibrium problems. Teachers' misconceptions about chemical equilibrium were categorized. Implications of these findings for chemistry teacher education and selection of curriculum content for school chemistry are discussed.

SNPassoc: an R package to perform whole genome association studies.

PubMed

González, Juan R; Armengol, Lluís; Solé, Xavier; Guinó, Elisabet; Mercader, Josep M; Estivill, Xavier; Moreno, Víctor

2007-03-01

The popularization of large-scale genotyping projects has led to the widespread adoption of genetic association studies as the tool of choice in the search for single nucleotide polymorphisms (SNPs) underlying susceptibility to complex diseases. Although the analysis of individual SNPs is a relatively trivial task, when the number is large and multiple genetic models need to be explored it becomes necessary a tool to automate the analyses. In order to address this issue, we developed SNPassoc, an R package to carry out most common analyses in whole genome association studies. These analyses include descriptive statistics and exploratory analysis of missing values, calculation of Hardy-Weinberg equilibrium, analysis of association based on generalized linear models (either for quantitative or binary traits), and analysis of multiple SNPs (haplotype and epistasis analysis). Package SNPassoc is available at CRAN from http://cran.r-project.org. A tutorial is available on Bioinformatics online and in http://davinci.crg.es/estivill_lab/snpassoc.

Financial Structure and Economic Welfare: Applied General Equilibrium Development Economics.

PubMed

Townsend, Robert

2010-09-01

This review provides a common framework for researchers thinking about the next generation of micro-founded macro models of growth, inequality, and financial deepening, as well as direction for policy makers targeting microfinance programs to alleviate poverty. Topics include treatment of financial structure general equilibrium models: testing for as-if-complete markets or other financial underpinnings; examining dual-sector models with both a perfectly intermediated sector and a sector in financial autarky, as well as a second generation of these models that embeds information problems and other obstacles to trade; designing surveys to capture measures of income, investment/savings, and flow of funds; and aggregating individuals and households to the level of network, village, or national economy. The review concludes with new directions that overcome conceptual and computational limitations.

Determination of the spin and recovery characteristics of a typical low-wing general aviation design

NASA Technical Reports Server (NTRS)

Tischler, M. B.; Barlow, J. B.

1980-01-01

The equilibrium spin technique implemented in a graphical form for obtaining spin and recovery characteristics from rotary balance data is outlined. Results of its application to recent rotary balance tests of the NASA Low-Wing General Aviation Aircraft are discussed. The present results, which are an extension of previously published findings, indicate the ability of the equilibrium method to accurately evaluate spin modes and recovery control effectiveness. A comparison of the calculated results with available spin tunnel and full scale findings is presented. The technique is suitable for preliminary design applications as determined from the available results and data base requirements. A full discussion of implementation considerations and a summary of the results obtained from this method to date are presented.

The Navy/NASA Engine Program (NNEP89): Interfacing the program for the calculation of complex Chemical Equilibrium Compositions (CEC)

NASA Technical Reports Server (NTRS)

Gordon, Sanford

1991-01-01

The NNEP is a general computer program for calculating aircraft engine performance. NNEP has been used extensively to calculate the design and off-design (matched) performance of a broad range of turbine engines, ranging from subsonic turboprops to variable cycle engines for supersonic transports. Recently, however, there has been increased interest in applications for which NNEP is not capable of simulating, such as the use of alternate fuels including cryogenic fuels and the inclusion of chemical dissociation effects at high temperatures. To overcome these limitations, NNEP was extended by including a general chemical equilibrium method. This permits consideration of any propellant system and the calculation of performance with dissociation effects. The new extended program is referred to as NNEP89.

Transfer potentials shape and equilibrate monetary systems

NASA Astrophysics Data System (ADS)

Fischer, Robert; Braun, Dieter

2003-04-01

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

Financial Structure and Economic Welfare: Applied General Equilibrium Development Economics

PubMed Central

Townsend, Robert

2010-01-01

This review provides a common framework for researchers thinking about the next generation of micro-founded macro models of growth, inequality, and financial deepening, as well as direction for policy makers targeting microfinance programs to alleviate poverty. Topics include treatment of financial structure general equilibrium models: testing for as-if-complete markets or other financial underpinnings; examining dual-sector models with both a perfectly intermediated sector and a sector in financial autarky, as well as a second generation of these models that embeds information problems and other obstacles to trade; designing surveys to capture measures of income, investment/savings, and flow of funds; and aggregating individuals and households to the level of network, village, or national economy. The review concludes with new directions that overcome conceptual and computational limitations. PMID:21037939

Nonlinear ballooning modes in tokamaks: stability and saturation

NASA Astrophysics Data System (ADS)

Ham, C. J.; Cowley, S. C.; Brochard, G.; Wilson, H. R.

2018-07-01

The nonlinear dynamics of magneto-hydrodynamic ballooning mode perturbations is conjectured to be characterised by the motion of isolated elliptical flux tubes. The theory of stability, dynamics and saturation of such tubes in tokamaks is developed using a generalised Archimedes’ principle. The equation of motion for a tube moving against a drag force in a general axisymmetric equilibrium is derived and then applied to a simplified ‘s–α’ equilibrium. The perturbed nonlinear tube equilibrium (saturated) states are investigated in an ‘s–α’ equilibrium with specific pressure and magnetic shear profiles. The energy of these nonlinear (ballooning) saturated states is calculated. In some cases, particularly at low magnetic shear, these finitely displaced states can have a lower energy than the equilibrium state even if the profile is linearly stable to ballooning modes (infinitesimal tube displacements) at all radii. Thus nonlinear ballooning modes can be metastable. The amplitude of the saturated tube displacement in such cases can be as large as the pressure gradient scale length. We conjecture that triggering a transition into these filamentary states can lead to hard instability limits. A short survey of different pressure profiles is presented to illustrate the variety of behaviour of perturbed elliptical flux tubes.

Bounded energy states in homogeneous turbulent shear flow: An alternative view

NASA Technical Reports Server (NTRS)

Bernard, Peter S.; Speziale, Charles G.

1990-01-01

The equilibrium structure of homogeneous turbulent shear flow is investigated from a theoretical standpoint. Existing turbulence models, in apparent agreement with physical and numerical experiments, predict an unbounded exponential time growth of the turbulent kinetic energy and dissipation rate; only the anisotropy tensor and turbulent time scale reach a structural equilibrium. It is shown that if vortex stretching is accounted for in the dissipation rate transport equation, then there can exist equilibrium solutions, with bounded energy states, where the turbulence production is balanced by its dissipation. Illustrative calculations are present for a k-epsilon model modified to account for vortex stretching. The calculations indicate an initial exponential time growth of the turbulent kinetic energy and dissipation rate for elapsed times that are as large as those considered in any of the previously conducted physical or numerical experiments on homogeneous shear flow. However, vortex stretching eventually takes over and forces a production-equals-dissipation equilibrium with bounded energy states. The validity of this result is further supported by an independent theoretical argument. It is concluded that the generally accepted structural equilibrium for homogeneous shear flow with unbounded component energies is in need of re-examination.

Physically elastic analysis of a cylindrical ring as a unit cell of a complete composite under applied stress in the complex plane using cubic polynomials

NASA Astrophysics Data System (ADS)

Monfared, Vahid

2018-03-01

Elastic analysis is analytically presented to predict the behaviors of the stress and displacement components in the cylindrical ring as a unit cell of a complete composite under applied stress in the complex plane using cubic polynomials. This analysis is based on the complex computation of the stress functions in the complex plane and polar coordinates. Also, suitable boundary conditions are considered and assumed to analyze along with the equilibrium equations and bi-harmonic equation. This method has some important applications in many fields of engineering such as mechanical, civil and material engineering generally. One of the applications of this research work is in composite design and designing the cylindrical devices under various loadings. Finally, it is founded that the convergence and accuracy of the results are suitable and acceptable through comparing the results.

Application of optimal control strategies to HIV-malaria co-infection dynamics

NASA Astrophysics Data System (ADS)

Fatmawati; Windarto; Hanif, Lathifah

2018-03-01

This paper presents a mathematical model of HIV and malaria co-infection transmission dynamics. Optimal control strategies such as malaria preventive, anti-malaria and antiretroviral (ARV) treatments are considered into the model to reduce the co-infection. First, we studied the existence and stability of equilibria of the presented model without control variables. The model has four equilibria, namely the disease-free equilibrium, the HIV endemic equilibrium, the malaria endemic equilibrium, and the co-infection equilibrium. We also obtain two basic reproduction ratios corresponding to the diseases. It was found that the disease-free equilibrium is locally asymptotically stable whenever their respective basic reproduction numbers are less than one. We also conducted a sensitivity analysis to determine the dominant factor controlling the transmission. sic reproduction numbers are less than one. We also conducted a sensitivity analysis to determine the dominant factor controlling the transmission. Then, the optimal control theory for the model was derived analytically by using Pontryagin Maximum Principle. Numerical simulations of the optimal control strategies are also performed to illustrate the results. From the numerical results, we conclude that the best strategy is to combine the malaria prevention and ARV treatments in order to reduce malaria and HIV co-infection populations.

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

NASA Astrophysics Data System (ADS)

Beretta, Gian Paolo

2014-10-01

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

Path-space variational inference for non-equilibrium coarse-grained systems

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

Harmandaris, Vagelis, E-mail: harman@uoc.gr; Institute of Applied and Computational Mathematics; Kalligiannaki, Evangelia, E-mail: ekalligian@tem.uoc.gr

In this paper we discuss information-theoretic tools for obtaining optimized coarse-grained molecular models for both equilibrium and non-equilibrium molecular simulations. The latter are ubiquitous in physicochemical and biological applications, where they are typically associated with coupling mechanisms, multi-physics and/or boundary conditions. In general the non-equilibrium steady states are not known explicitly as they do not necessarily have a Gibbs structure. The presented approach can compare microscopic behavior of molecular systems to parametric and non-parametric coarse-grained models using the relative entropy between distributions on the path space and setting up a corresponding path-space variational inference problem. The methods can become entirelymore » data-driven when the microscopic dynamics are replaced with corresponding correlated data in the form of time series. Furthermore, we present connections and generalizations of force matching methods in coarse-graining with path-space information methods. We demonstrate the enhanced transferability of information-based parameterizations to different observables, at a specific thermodynamic point, due to information inequalities. We discuss methodological connections between information-based coarse-graining of molecular systems and variational inference methods primarily developed in the machine learning community. However, we note that the work presented here addresses variational inference for correlated time series due to the focus on dynamics. The applicability of the proposed methods is demonstrated on high-dimensional stochastic processes given by overdamped and driven Langevin dynamics of interacting particles.« less

Near-equilibrium desorption of helium films

NASA Astrophysics Data System (ADS)

Weimer, M.; Housley, R. M.; Goodstein, D. L.

1987-10-01

The thermal desorption of helium films in the presence of their equilibrium vapor is studied experimentally for small but rapid departures from ambient temperature. The results are analyzed within the framework of a quasithermodynamic phenomenological model based on detailed balance. Under the usual experimental conditions, isothermal desorption at the temperature of the substrate is a general prediction of the model which seems to be substantiated. For realistic adsorption isotherms the time evolution of the net desorption flux nevertheless appears to be governed by a highly nonlinear equation. In such circumstances, a number of characteristic relaxation times may be identified. These time scales are distinct from, and in general unrelated to, the coverage-dependent mean lifetime of an atom on the surface. To characterize the overall nonlinear evolution towards steady state, a global time scale, defined in terms of both initial- and steady-state properties, is introduced to summarize the experimental data. Internal evidence suggests a criterion for judging when collisions among desorbed atoms are unimportant. When this condition is satisfied, data for near-equilibrium desorption agree well with the predictions of the model. Combining our results with earlier data at higher substrate temperatures and different ambient conditions, the overall picture is consistent with scaling properties implied by the theory. We show that the values of the parameters deduced from a Frenkel-Arrhenius parametrization of the global relaxation times, as well as a variety of other aspects of desorption kinetics, are actually consequences of the shape of the equilibrium adsorption isotherm.

Non-equilibrium magnetic colloidal dispersions at liquid-air interfaces: dynamic patterns, magnetic order and self-assembled swimmers.

PubMed

Snezhko, Alexey

2011-04-20

Colloidal dispersions of interacting particles subjected to an external periodic forcing often develop nontrivial self-assembled patterns and complex collective behavior. A fundamental issue is how collective ordering in such non-equilibrium systems arises from the dynamics of discrete interacting components. In addition, from a practical viewpoint, by working in regimes far from equilibrium new self-organized structures which are generally not available through equilibrium thermodynamics can be created. In this review spontaneous self-assembly phenomena in magnetic colloidal dispersions suspended at liquid-air interfaces and driven out of equilibrium by an alternating magnetic field are presented. Experiments reveal a new type of nontrivially ordered self-assembled structures emerging in such systems in a certain range of excitation parameters. These dynamic structures emerge as a result of the competition between magnetic and hydrodynamic forces and have complex unconventional magnetic ordering. Nontrivial self-induced hydrodynamic fields accompany each out-of-equilibrium pattern. Spontaneous symmetry breaking of the self-induced surface flows leading to a formation of self-propelled microstructures has been discovered. Some features of the self-localized structures can be understood in the framework of the amplitude equation (Ginzburg-Landau type equation) for parametric waves coupled to the conservation law equation describing the evolution of the magnetic particle density and the Navier-Stokes equation for hydrodynamic flows. To understand the fundamental microscopic mechanisms governing self-assembly processes in magnetic colloidal dispersions at liquid-air interfaces a first-principle model for a non-equilibrium self-assembly is presented. The latter model allows us to capture in detail the entire process of out-of-equilibrium self-assembly in the system and reproduces most of the observed phenomenology.

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

NASA Astrophysics Data System (ADS)

Fu, Jinxin; Ou-Yang, H. Daniel

2014-09-01

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

Fluctuations in Mass-Action Equilibrium of Protein Binding Networks

NASA Astrophysics Data System (ADS)

Yan, Koon-Kiu; Walker, Dylan; Maslov, Sergei

2008-12-01

We consider two types of fluctuations in the mass-action equilibrium in protein binding networks. The first type is driven by slow changes in total concentrations of interacting proteins. The second type (spontaneous) is caused by quickly decaying thermodynamic deviations away from equilibrium. We investigate the effects of network connectivity on fluctuations by comparing them to scenarios in which the interacting pair is isolated from the network and analytically derives bounds on fluctuations. Collective effects are shown to sometimes lead to large amplification of spontaneous fluctuations. The strength of both types of fluctuations is positively correlated with the complex connectivity and negatively correlated with complex concentration. Our general findings are illustrated using a curated network of protein interactions and multiprotein complexes in baker’s yeast, with empirical protein concentrations.

Non-equilibrium in cosmology

NASA Astrophysics Data System (ADS)

Pietroni, M.

2009-02-01

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

The dynamics of the de Sitter resonance

NASA Astrophysics Data System (ADS)

Celletti, Alessandra; Paita, Fabrizio; Pucacco, Giuseppe

2018-02-01

We study the dynamics of the de Sitter resonance, namely the stable equilibrium configuration of the first three Galilean satellites. We clarify the relation between this family of configurations and the more general Laplace resonant states. In order to describe the dynamics around the de Sitter stable equilibrium, a one-degree-of-freedom Hamiltonian normal form is constructed and exploited to identify initial conditions leading to the two families. The normal form Hamiltonian is used to check the accuracy in the location of the equilibrium positions. Besides, it gives a measure of how sensitive it is with respect to the different perturbations acting on the system. By looking at the phase plane of the normal form, we can identify a Laplace-like configuration, which highlights many substantial aspects of the observed one.

Spatial firm competition in two dimensions with linear transportation costs: simulations and analytical results

NASA Astrophysics Data System (ADS)

Roncoroni, Alan; Medo, Matus

2016-12-01

Models of spatial firm competition assume that customers are distributed in space and transportation costs are associated with their purchases of products from a small number of firms that are also placed at definite locations. It has been long known that the competition equilibrium is not guaranteed to exist if the most straightforward linear transportation costs are assumed. We show by simulations and also analytically that if periodic boundary conditions in a plane are assumed, the equilibrium exists for a pair of firms at any distance. When a larger number of firms is considered, we find that their total equilibrium profit is inversely proportional to the square root of the number of firms. We end with a numerical investigation of the system's behavior for a general transportation cost exponent.

Simplified Thermo-Chemical Modelling For Hypersonic Flow

NASA Astrophysics Data System (ADS)

Sancho, Jorge; Alvarez, Paula; Gonzalez, Ezequiel; Rodriguez, Manuel

2011-05-01

Hypersonic flows are connected with high temperatures, generally associated with strong shock waves that appear in such flows. At high temperatures vibrational degrees of freedom of the molecules may become excited, the molecules may dissociate into atoms, the molecules or free atoms may ionize, and molecular or ionic species, unimportant at lower temperatures, may be formed. In order to take into account these effects, a chemical model is needed, but this model should be simplified in order to be handled by a CFD code, but with a sufficient precision to take into account the physics more important. This work is related to a chemical non-equilibrium model validation, implemented into a commercial CFD code, in order to obtain the flow field around bodies in hypersonic flow. The selected non-equilibrium model is composed of seven species and six direct reactions together with their inverse. The commercial CFD code where the non- equilibrium model has been implemented is FLUENT. For the validation, the X38/Sphynx Mach 20 case is rebuilt on a reduced geometry, including the 1/3 Lref forebody. This case has been run in laminar regime, non catalytic wall and with radiative equilibrium wall temperature. The validated non-equilibrium model is applied to the EXPERT (European Experimental Re-entry Test-bed) vehicle at a specified trajectory point (Mach number 14). This case has been run also in laminar regime, non catalytic wall and with radiative equilibrium wall temperature.

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

NASA Astrophysics Data System (ADS)

Abelard, Joshua Erold Robert

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

Chemical properties of ground water and their corrosion and encrustation effects on wells

USGS Publications Warehouse

Barnes, Ivan; Clarke, Frank Eldridge

1969-01-01

Well waters in Egypt, Nigeria, and West Pakistan were studied for their chemical properties and corrosive or encrusting behavior. From the chemical composition of the waters, reaction states with reference to equilibrium were tested for 29 possible coexisting oxides, carbonates, sulfides, and elements. Of the 29 solids considered, only calcite, CaCO3, and ferric hydroxide, Fe(OH)3, showed any correlation with the corrosiveness of the waters to mild steel (iron metal). All 39 of the waters tested were out of equilibrium with iron metal, but those waters in equilibrium or supersaturated with both calcite and ferric hydroxide were the least corrosive. Supersaturation with other solid phases apparently was unrelated to corrosion. A number of solids may form surface deposits in wells and lead to decreased yields by fouling well intakes (screens and gravel packs) or increasing friction losses in casings. Calcite, CaCO3; ferric hydroxide, Fe(OH)3; magnetite, Fe3O4; siderite, FeCO3; hausmannite, Mn304 (tetragonal); manganese spinel, Mn3O4 (isometric); three iron sulfides mackinawite, FeS (tetragonal); greigite, Fe3S4 (isometric); and smythite, Fe3S4 (rhombohedral)-copper hydroxide, Co(OH)2; and manganese hydroxide, Mn(OH)2, were all at least tentatively identified in the deposits sampled. Of geochemical interest is the demonstration that simple stable equilibrium models fail in nearly every case to predict compositions of water yielded by the wells studied. Only one stable phase (calcite) was found to exhibit behavior approximately predictable from stable equilibrium considerations. No other stable phase was found to behave as would be predicted from equilibrium considerations. All the solids found to precipitate (except calcite) are metastable in that they are not the least soluble phases possible in the systems studied. In terms of metastable equilibrium, siderite and ferric hydroxide behave approximately as would be predicted from equilibrium considerations, but both are metastable and the presence of neither would be anticipated if only the most stable phases were considered. The behaviors of none of the other solids would be predictable from either stable or metastable equilibrium considerations. An unanswered problem raised by the study reported here is how, or by what paths, truly stable phases form if first precipitates are generally metastable.The utility of the findings in well design and operation is in no way impaired by the general lack of equilibrium. Conditions leading to either corrosion (which is related to lack of supersaturation with protective phases), or encrustation (supersaturation with phases that were found to precipitate), or both, apparently can be identified. The application of the methods described can be of great importance in developing unexploited ground-water resources in that certain practical problems can be identified before extensive well construction and unnecessary well failure.

The relativistic equations of stellar structure and evolution. Stars with degenerate neutron cores. 1: Structure of equilibrium models

NASA Technical Reports Server (NTRS)

Thorne, K. S.; Zytkow, A. N.

1976-01-01

The general relativistic equations of stellar structure and evolution are reformulated in a notation which makes easy contact with Newtonian theory. Also, a general relativistic version of the mixing-length formalism for convection is presented. Finally, it is argued that in previous work on spherical systems general relativity theorists have identified the wrong quantity as "total mass-energy inside radius r."

A Dynamic Model for Modern Military Conflict.

DTIC Science & Technology

1982-10-01

within the generalized form of the Lotka - Volterra equations, that can account for the important interactions of modern military conflicts described in...Mx + These equations are seen to be of the generalized Lotka - Volterra form; however, only 20 of the 32 parameters that might possibly be included...determine one equilibrium as the solution of a system of linear equations. The method is derived for the general nth order Lotka - Volterra model in

Stability analysis of an equilibrium position in the photogravitational Sitnikov problem

NASA Astrophysics Data System (ADS)

Bardin, B. S.; Avdushkin, A. N.

2018-05-01

We deal with the so-called photogravitational Sitnikov problem, that is we consider rectilinear motion of a body of infinitesimal mass in a field of two graviting and radiating primaries, which have equal masses and act on the body with equal repulsive forces of radiation pressure. The body has equilibrium position in the barycenter of the system. In this paper the stability of the equilibrium position is investigated in detail. In particular, by the study of the linearized system we have found in the plane of parameter values the regions of instability. It appears that the instability regions alternate with stability regions and become very narrower when the eccentricity of the primaries orbits approaches to 1. Outside the instability regions we have performed non-linear stability analysis and shown that the stability of the equilibrium position in the sense of Lyapunov takes place both in resonant and non-resonant cases. The results of the study are represented in a form of stability diagram.

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.

A compositional multiphase model for groundwater contamination by petroleum products: 1. Theoretical considerations

USGS Publications Warehouse

Corapcioglu, M. Yavuz; Baehr, Arthur L.

1987-01-01

A mathematical model is developed to describe the fate of hydrocarbon constituents of petroleum products introduced to soils as an immiscible liquid from sources such as leaking underground storage tanks and ruptured pipelines. The problem is one of multiphase transport (oil (immiscible), air, and water phases) of a reactive contaminant with constituents such as benzene, toluene, and xylene found in refined petroleum products like gasoline. In the unsaturated zone, transport of each constituent can occur as a solute in the water phase, vapor in the air phase, and as an unaltered constituent in the oil phase. Additionally, the model allows for adsorption. Molecular transformations, microbially mediated or abiotic, are incorporated as sink terms in the conservation of mass equations. An equilibrium approximation, applicable to any immiscible organic contaminant is applied to partition constituent mass between the air, oil, water, and adsorbed phases for points in the region where the oil phase exists. Outside the oil plume the equilibrium approximation takes on a simpler form to partition constituent mass between the air, water, and adsorbed phases only. Microbial degradation of petroleum products is first discussed in a general model, then the conservation of mass equation for oxygen is incorporated into the analysis which takes advantage of the key role played by oxygen in the metabolism of hydrocarbon utilizing microbes in soil environments. Approximations to two subproblems, oil plume establishment in the unsaturated zone, and solute and vapor transport subsequent to immiscible plume establishment are then developed from the general model.

Computable general equilibrium model fiscal year 2013 capability development report

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

Edwards, Brian Keith; Rivera, Michael Kelly; Boero, Riccardo

This report documents progress made on continued developments of the National Infrastructure Simulation and Analysis Center (NISAC) Computable General Equilibrium Model (NCGEM), developed in fiscal year 2012. In fiscal year 2013, NISAC the treatment of the labor market and tests performed with the model to examine the properties of the solutions computed by the model. To examine these, developers conducted a series of 20 simulations for 20 U.S. States. Each of these simulations compared an economic baseline simulation with an alternative simulation that assumed a 20-percent reduction in overall factor productivity in the manufacturing industries of each State. Differences inmore » the simulation results between the baseline and alternative simulations capture the economic impact of the reduction in factor productivity. While not every State is affected in precisely the same way, the reduction in manufacturing industry productivity negatively affects the manufacturing industries in each State to an extent proportional to the reduction in overall factor productivity. Moreover, overall economic activity decreases when manufacturing sector productivity is reduced. Developers ran two additional simulations: (1) a version of the model for the State of Michigan, with manufacturing divided into two sub-industries (automobile and other vehicle manufacturing as one sub-industry and the rest of manufacturing as the other subindustry); and (2) a version of the model for the United States, divided into 30 industries. NISAC conducted these simulations to illustrate the flexibility of industry definitions in NCGEM and to examine the simulation properties of in more detail.« less

The economic impact of restricted water supply: a computable general equilibrium analysis.

PubMed

Berrittella, Maria; Hoekstra, Arjen Y; Rehdanz, Katrin; Roson, Roberto; Tol, Richard S J

2007-04-01

Water problems are typically studied at the level of the river catchment. About 70% of all water is used for agriculture, and agricultural products are traded internationally. A full understanding of water use is impossible without understanding the international market for food and related products, such as textiles. The water embedded in commodities is called virtual water. Based on a general equilibrium model, we offer a method for investigating the role of water resources and water scarcity in the context of international trade. We run five alternative scenarios, analyzing the effects of water scarcity due to reduced availability of groundwater. This can be a consequence of physical constraints, and of policies curbing water demand. Four scenarios are based on a "market solution", where water owners can capitalize their water rent or taxes are recycled. In the fifth "non-market" scenario, this is not the case; supply restrictions imply productivity losses. Restrictions in water supply would shift trade patterns of agriculture and virtual water. These shifts are larger if the restriction is larger, and if the use of water in production is more rigid. Welfare losses are substantially larger in the non-market situation. Water-constrained agricultural producers lose, but unconstrained agricultural produces gain; industry gains as well. As a result, there are regional winners and losers from water supply constraints. Because of the current distortions of agricultural markets, water supply constraints could improve allocative efficiency; this welfare gain may more than offset the welfare losses due to the resource constraint.

Economic impacts of bio-refinery and resource cascading systems: an applied general equilibrium analysis for Poland.

PubMed

Ignaciuk, Adriana M; Sanders, Johan

2007-12-01

Due to more stringent energy and climate policies, it is expected that many traditional chemicals will be replaced by their biomass-based substitutes, bio-chemicals. These innovations, however, can influence land allocation since the demand for land dedicated to specific crops might increase. Moreover, it can have an influence on traditional agricultural production. In this paper, we use an applied general equilibrium framework, in which we include two different bio-refinery processes and incorporate so-called cascading mechanisms. The bio-refinery processes use grass, as one of the major inputs, to produce bio-nylon and propane-diol (1,3PDO) to substitute currently produced fossil fuel-based nylon and ethane-diol. We examine the impact of specific climate policies on the bioelectricity share in total electricity production, land allocation, and production quantities and prices of selected commodities. The novel technologies become competitive, with an increased stringency of climate policies. This switch, however, does not induce a higher share of bioelectricity. The cascade does stimulate the production of bioelectricity, but it induces more of a shift in inputs in the bioelectricity sector (from biomass to the cascaded bio-nylon and 1, 3PDO) than an increase in production level of bioelectricity. We conclude that dedicated biomass crops will remain the main option for bioelectricity production: the contribution of the biomass systems remains limited. Moreover, the bioelectricity sector looses a competition for land for biomass production with bio-refineries.

On virial analysis at low aspect ratio

DOE PAGES

Bongard, Michael W.; Barr, Jayson L.; Fonck, Raymond J.; ...

2016-07-28

The validity of virial analysis to infer global MHD equilibrium poloidal beta β p and internal inductance ℓ i from external magnetics measurements is examined for low aspect ratio configurations with A < 2. Numerical equilibrium studies at varied aspect ratio are utilized to validate the technique at finite aspect ratio. The effect of applying high-A approximations to low-A experimental data is quantified and demonstrates significant over-estimation of stored energy (factors of 2–10) in spherical tokamak geometry. Experimental approximations to equilibrium-dependent volume integral terms in the analysis are evaluated at low-A. Highly paramagnetic configurations are found to be inadequately representedmore » through the virial mean radius parameter R T. Alternate formulations for inferring β p and ℓ i that are independent of R T to avoid this difficulty are presented for the static isotropic limit. Lastly, these formulations are suitable for fast estimation of tokamak stored energy components at low aspect ratio using virial analysis.« less