Conservative-variable average states for equilibrium gas multi-dimensional fluxes

NASA Technical Reports Server (NTRS)

Iannelli, G. S.

1992-01-01

Modern split component evaluations of the flux vector Jacobians are thoroughly analyzed for equilibrium-gas average-state determinations. It is shown that all such derivations satisfy a fundamental eigenvalue consistency theorem. A conservative-variable average state is then developed for arbitrary equilibrium-gas equations of state and curvilinear-coordinate fluxes. Original expressions for eigenvalues, sound speed, Mach number, and eigenvectors are then determined for a general average Jacobian, and it is shown that the average eigenvalues, Mach number, and eigenvectors may not coincide with their classical pointwise counterparts. A general equilibrium-gas equation of state is then discussed for conservative-variable computational fluid dynamics (CFD) Euler formulations. The associated derivations lead to unique compatibility relations that constrain the pressure Jacobian derivatives. Thereafter, alternative forms for the pressure variation and average sound speed are developed in terms of two average pressure Jacobian derivatives. Significantly, no additional degree of freedom exists in the determination of these two average partial derivatives of pressure. Therefore, they are simultaneously computed exactly without any auxiliary relation, hence without any geometric solution projection or arbitrary scale factors. Several alternative formulations are then compared and key differences highlighted with emphasis on the determination of the pressure variation and average sound speed. The relevant underlying assumptions are identified, including some subtle approximations that are inherently employed in published average-state procedures. Finally, a representative test case is discussed for which an intrinsically exact average state is determined. This exact state is then compared with the predictions of recent methods, and their inherent approximations are appropriately quantified.

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

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

On the testing of Hardy-Weinberg proportions and equality of allele frequencies in males and females at biallelic genetic markers.

PubMed

Graffelman, Jan; Weir, Bruce S

2018-02-01

Standard statistical tests for equality of allele frequencies in males and females and tests for Hardy-Weinberg equilibrium are tightly linked by their assumptions. Tests for equality of allele frequencies assume Hardy-Weinberg equilibrium, whereas the usual chi-square or exact test for Hardy-Weinberg equilibrium assume equality of allele frequencies in the sexes. In this paper, we propose ways to break this interdependence in assumptions of the two tests by proposing an omnibus exact test that can test both hypotheses jointly, as well as a likelihood ratio approach that permits these phenomena to be tested both jointly and separately. The tests are illustrated with data from the 1000 Genomes project. © 2017 The Authors Genetic Epidemiology Published by Wiley Periodicals, Inc.

Which is more effective for suppressing an infectious disease: imperfect vaccination or defense against contagion?

NASA Astrophysics Data System (ADS)

Kuga, Kazuki; Tanimoto, Jun

2018-02-01

We consider two imperfect ways to protect against an infectious disease such as influenza, namely vaccination giving only partial immunity and a defense against contagion such as wearing a mask. We build up a new analytic framework considering those two cases instead of perfect vaccination, conventionally assumed as a premise, with the assumption of an infinite and well-mixed population. Our framework also considers three different strategy-updating rules based on evolutionary game theory: conventional pairwise comparison with one randomly selected agent, another concept of pairwise comparison referring to a social average, and direct alternative selection not depending on the usual copying concept. We successfully obtain a phase diagram in which vaccination coverage at equilibrium can be compared when assuming the model of either imperfect vaccination or a defense against contagion. The obtained phase diagram reveals that a defense against contagion is marginally inferior to an imperfect vaccination as long as the same coefficient value is used. Highlights - We build a new analytical framework for a vaccination game combined with the susceptible-infected-recovered (SIR) model. - Our model can evaluate imperfect provisions such as vaccination giving only partial immunity and a defense against contagion. - We obtain a phase diagram with which to compare the quantitative effects of partial vaccination and a defense against contagion.

Failure of Local Thermal Equilibrium in Quantum Friction

NASA Astrophysics Data System (ADS)

Intravaia, F.; Behunin, R. O.; Henkel, C.; Busch, K.; Dalvit, D. A. R.

2016-09-01

Recent progress in manipulating atomic and condensed matter systems has instigated a surge of interest in nonequilibrium physics, including many-body dynamics of trapped ultracold atoms and ions, near-field radiative heat transfer, and quantum friction. Under most circumstances the complexity of such nonequilibrium systems requires a number of approximations to make theoretical descriptions tractable. In particular, it is often assumed that spatially separated components of a system thermalize with their immediate surroundings, although the global state of the system is out of equilibrium. This powerful assumption reduces the complexity of nonequilibrium systems to the local application of well-founded equilibrium concepts. While this technique appears to be consistent for the description of some phenomena, we show that it fails for quantum friction by underestimating by approximately 80% the magnitude of the drag force. Our results show that the correlations among the components of driven, but steady-state, quantum systems invalidate the assumption of local thermal equilibrium, calling for a critical reexamination of this approach for describing the physics of nonequilibrium systems.

Chemical equilibrium. [maximizing entropy of gas system to derive relations between thermodynamic variables

NASA Technical Reports Server (NTRS)

1976-01-01

The entropy of a gas system with the number of particles subject to external control is maximized to derive relations between the thermodynamic variables that obtain at equilibrium. These relations are described in terms of the chemical potential, defined as equivalent partial derivatives of entropy, energy, enthalpy, free energy, or free enthalpy. At equilibrium, the change in total chemical potential must vanish. This fact is used to derive the equilibrium constants for chemical reactions in terms of the partition functions of the species involved in the reaction. Thus the equilibrium constants can be determined accurately, just as other thermodynamic properties, from a knowledge of the energy levels and degeneracies for the gas species involved. These equilibrium constants permit one to calculate the equilibrium concentrations or partial pressures of chemically reacting species that occur in gas mixtures at any given condition of pressure and temperature or volume and temperature.

Combustion Technology for Incinerating Wastes from Air Force Industrial Processes.

DTIC Science & Technology

1984-02-01

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

The influence of anisotropy on the core structure of Shockley partial dislocations within FCC materials

NASA Astrophysics Data System (ADS)

Szajewski, B. A.; Hunter, A.; Luscher, D. J.; Beyerlein, I. J.

2018-01-01

Both theoretical and numerical models of dislocations often necessitate the assumption of elastic isotropy to retain analytical tractability in addition to reducing computational load. As dislocation based models evolve towards physically realistic material descriptions, the assumption of elastic isotropy becomes increasingly worthy of examination. We present an analytical dislocation model for calculating the full dissociated core structure of dislocations within anisotropic face centered cubic (FCC) crystals as a function of the degree of material elastic anisotropy, two misfit energy densities on the γ-surface ({γ }{{isf}}, {γ }{{usf}}) and the remaining elastic constants. Our solution is independent of any additional features of the γ-surface. Towards this pursuit, we first demonstrate that the dependence of the anisotropic elasticity tensor on the orientation of the dislocation line within the FCC crystalline lattice is small and may be reasonably neglected for typical materials. With this approximation, explicit analytic solutions for the anisotropic elasticity tensor {B} for both nominally edge and screw dislocations within an FCC crystalline lattice are devised, and employed towards defining a set of effective isotropic elastic constants which reproduce fully anisotropic results, however do not retain the bulk modulus. Conversely, Hill averaged elastic constants which both retain the bulk modulus and reasonably approximate the dislocation core structure are employed within subsequent numerical calculations. We examine a wide range of materials within this study, and the features of each partial dislocation core are sufficiently localized that application of discrete linear elasticity accurately describes the separation of each partial dislocation core. In addition, the local features (the partial dislocation core distribution) are well described by a Peierls-Nabarro dislocation model. We develop a model for the displacement profile which depends upon two disparate dislocation length scales which describe the core structure; (i) the equilibrium stacking fault width between two Shockley partial dislocations, R eq and (ii) the maximum slip gradient, χ, of each Shockley partial dislocation. We demonstrate excellent agreement between our own analytic predictions, numerical calculations, and R eq computed directly by both ab-initio and molecular statics methods found elsewhere within the literature. The results suggest that understanding of various plastic mechanisms, e.g., cross-slip and nucleation may be augmented with the inclusion of elastic anisotropy.

Local equilibrium and the second law of thermodynamics for irreversible systems with thermodynamic inertia

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

Glavatskiy, K. S.

Validity of local equilibrium has been questioned for non-equilibrium systems which are characterized by delayed response. In particular, for systems with non-zero thermodynamic inertia, the assumption of local equilibrium leads to negative values of the entropy production, which is in contradiction with the second law of thermodynamics. In this paper, we address this question by suggesting a variational formulation of irreversible evolution of a system with non-zero thermodynamic inertia. We introduce the Lagrangian, which depends on the properties of the normal and the so-called “mirror-image” systems. We show that the standard evolution equations, in particular, the Maxwell-Cattaneo-Vernotte equation, can bemore » derived from the variational procedure without going beyond the assumption of local equilibrium. We also argue that the second law of thermodynamics in non-equilibrium should be understood as a consequence of the variational procedure and the property of local equilibrium. For systems with instantaneous response this leads to the standard requirement of the local instantaneous entropy production being always positive. However, if a system is characterized by delayed response, the formulation of the second law of thermodynamics should be altered. In particular, the quantity, which is always positive, is not the instantaneous entropy production, but the entropy production averaged over a proper time interval.« less

Equilibrium of Global Amphibian Species Distributions with Climate

PubMed Central

Munguía, Mariana; Rahbek, Carsten; Rangel, Thiago F.; Diniz-Filho, Jose Alexandre F.; Araújo, Miguel B.

2012-01-01

A common assumption in bioclimatic envelope modeling is that species distributions are in equilibrium with contemporary climate. A number of studies have measured departures from equilibrium in species distributions in particular regions, but such investigations were never carried out for a complete lineage across its entire distribution. We measure departures of equilibrium with contemporary climate for the distributions of the world amphibian species. Specifically, we fitted bioclimatic envelopes for 5544 species using three presence-only models. We then measured the proportion of the modeled envelope that is currently occupied by the species, as a metric of equilibrium of species distributions with climate. The assumption was that the greater the difference between modeled bioclimatic envelope and the occupied distribution, the greater the likelihood that species distribution would not be at equilibrium with contemporary climate. On average, amphibians occupied 30% to 57% of their potential distributions. Although patterns differed across regions, there were no significant differences among lineages. Species in the Neotropic, Afrotropics, Indo-Malay, and Palaearctic occupied a smaller proportion of their potential distributions than species in the Nearctic, Madagascar, and Australasia. We acknowledge that our models underestimate non equilibrium, and discuss potential reasons for the observed patterns. From a modeling perspective our results support the view that at global scale bioclimatic envelope models might perform similarly across lineages but differently across regions. PMID:22511938

Equilibrium sampling to determine the thermodynamic potential for bioaccumulation of persistent organic pollutants from sediment.

PubMed

Jahnke, Annika; MacLeod, Matthew; Wickström, Håkan; Mayer, Philipp

2014-10-07

Equilibrium partitioning (EqP) theory is currently the most widely used approach for linking sediment pollution by persistent hydrophobic organic chemicals to bioaccumulation. Most applications of the EqP approach assume (I) a generic relationship between organic carbon-normalized chemical concentrations in sediments and lipid-normalized concentrations in biota and (II) that bioaccumulation does not induce levels exceeding those expected from equilibrium partitioning. Here, we demonstrate that assumption I can be obviated by equilibrating a silicone sampler with chemicals in sediment, measuring chemical concentrations in the silicone, and applying lipid/silicone partition ratios to yield concentrations in lipid at thermodynamic equilibrium with the sediment (CLip⇌Sed). Furthermore, we evaluated the validity of assumption II by comparing CLip⇌Sed of selected persistent, bioaccumulative and toxic pollutants (polychlorinated biphenyls (PCBs) and hexachlorobenzene (HCB)) to lipid-normalized concentrations for a range of biota from a Swedish background lake. PCBs in duck mussels, roach, eel, pikeperch, perch and pike were mostly below the equilibrium partitioning level relative to the sediment, i.e., lipid-normalized concentrations were ≤CLip⇌Sed, whereas HCB was near equilibrium between biota and sediment. Equilibrium sampling allows straightforward, sensitive and precise measurement of CLip⇌Sed. We propose CLip⇌Sed as a metric of the thermodynamic potential for bioaccumulation of persistent organic chemicals from sediment useful to prioritize management actions to remediate contaminated sites.

Comparison of Methods for Characterizing Nonideal Solute Self-Association by Sedimentation Equilibrium

PubMed Central

Scott, David J.; Winzor, Donald J.

2009-01-01

Abstract We have examined in detail analytical solutions of expressions for sedimentation equilibrium in the analytical ultracentrifuge to describe self-association under nonideal conditions. We find that those containing the radial dependence of total solute concentration that incorporate the Adams-Fujita assumption for composition-dependence of activity coefficients reveal potential shortcomings for characterizing such systems. Similar deficiencies are shown in the use of the NONLIN software incorporating the same assumption about the interrelationship between activity coefficients for monomer and polymer species. These difficulties can be overcome by iterative analyses incorporating expressions for the composition-dependence of activity coefficients predicted by excluded volume considerations. A recommendation is therefore made for the replacement of current software packages by programs that incorporate rigorous statistical-mechanical allowance for thermodynamic nonideality in sedimentation equilibrium distributions reflecting solute self-association. PMID:19651047

Effects of sorption kinetics on the fate and transport of pharmaceuticals in estuaries.

PubMed

Liu, Dong; Lung, Wu-Seng; Colosi, Lisa M

2013-08-01

Many current fate and transport models based on the assumption of instantaneous sorption equilibrium of contaminants in the water column may not be valid for certain pharmaceuticals with long times to reach sorption equilibrium. In this study, a sorption kinetics model was developed and incorporated into a water quality model for the Patuxent River Estuary to evaluate the effect of sorption kinetics. Model results indicate that the assumption of instantaneous sorption equilibrium results in significant under-prediction of water column concentrations for some pharmaceuticals. The relative difference between predicted concentrations for the instantaneous versus kinetic approach is as large as 150% at upstream locations in the Patuxent Estuary. At downstream locations, where sorption processes have had sufficient time to reach equilibrium, the relative difference decreases to roughly 25%. This indicates that sorption kinetics affect a model's ability to capture accumulation of pharmaceuticals into riverbeds and the transport of pharmaceuticals in estuaries. These results offer strong evidence that chemicals are not removed from the water column as rapidly as has been assumed on the basis of equilibrium-based analyses. The findings are applicable not only for pharmaceutical compounds, but also for diverse contaminants that reach sorption equilibrium slowly. Copyright © 2013 Elsevier Ltd. All rights reserved.

Effects of rotational symmetry breaking in polymer-coated nanopores

NASA Astrophysics Data System (ADS)

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

2015-01-01

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

Effects of rotational symmetry breaking in polymer-coated nanopores

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

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

2015-01-21

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

Testing Neoclassical Competitive Theory in Multilateral Decentralized Markets

ERIC Educational Resources Information Center

List, John A.

2004-01-01

Walrasian tatonnement has been a fundamental assumption in economics ever since Walras' general equilibrium theory was introduced in 1874. Nearly a century after its introduction, Vernon Smith relaxed the Walrasian tatonnement assumption by showing that neoclassical competitive market theory explains the equilibrating forces in "double-auction"…

DEPARTURE OF HIGH-TEMPERATURE IRON LINES FROM THE EQUILIBRIUM STATE IN FLARING SOLAR PLASMAS

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

Kawate, T.; Keenan, F. P.; Jess, D. B., E-mail: t.kawate@qub.ac.uk

2016-07-20

The aim of this study is to clarify if the assumption of ionization equilibrium and a Maxwellian electron energy distribution is valid in flaring solar plasmas. We analyze the 2014 December 20 X1.8 flare, in which the Fe xxi 187 Å, Fe xxii 253 Å, Fe xxiii 263 Å, and Fe xxiv 255 Å emission lines were simultaneously observed by the EUV Imaging Spectrometer on board the Hinode satellite. Intensity ratios among these high-temperature Fe lines are compared and departures from isothermal conditions and ionization equilibrium examined. Temperatures derived from intensity ratios involving these four lines show significant discrepancies atmore » the flare footpoints in the impulsive phase, and at the looptop in the gradual phase. Among these, the temperature derived from the Fe xxii/Fe xxiv intensity ratio is the lowest, which cannot be explained if we assume a Maxwellian electron distribution and ionization equilibrium, even in the case of a multithermal structure. This result suggests that the assumption of ionization equilibrium and/or a Maxwellian electron energy distribution can be violated in evaporating solar plasma around 10 MK.« less

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

PubMed Central

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

2016-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2016-12-01

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

A hybrid formalism of aerosol gas phase interaction for 3-D global models

NASA Astrophysics Data System (ADS)

Benduhn, F.

2009-04-01

Aerosol chemical composition is a relevant factor to the global climate system with respect to both atmospheric chemistry and the aerosol direct and indirect effects. Aerosol chemical composition determines the capacity of aerosol particles to act as cloud condensation nuclei both explicitly via particle size and implicitly via the aerosol hygroscopic property. Due to the primary role of clouds in the climate system and the sensitivity of cloud formation and radiative properties to the cloud droplet number it is necessary to determine with accuracy the chemical composition of the aerosol. Dissolution, although a formally fairly well known process, may be subject to numerically prohibitive properties that result from the chemical interaction of the species engaged. So-far approaches to model the dissolution of inorganics into the aerosol liquid phase in the framework of a 3-D global model were based on an equilibrium, transient or hybrid equilibrium-transient approach. All of these methods present the disadvantage of a priori assumptions with respect to the mechanism and/or are numerically not manageable in the context of a global climate system model. In this paper a new hybrid formalism to aerosol gas phase interaction is presented within the framework of the H2SO4/HNO3/HCl/NH3 system and a modal approach of aerosol size discretisation. The formalism is distinct from prior hybrid approaches in as much as no a priori assumption on the nature of the regime a particular aerosol mode is in is made. Whether a particular mode is set to be in the equilibrium or the transitory regime is continuously determined during each time increment against relevant criteria considering the estimated equilibration time interval and the interdependence of the aerosol modes relative to the partitioning of the dissolving species. Doing this the aerosol composition range of numerical stiffness due to species interaction during transient dissolution is effectively eluded, and the numerical expense of dissolution in the transient regime is reduced through the minimisation of the number of modes in this regime and a larger time step. Containment of the numerical expense of the modes in the equilibrium regime is ensured through the usage of either an analytical equilibrium solver that requires iteration among the equilibrium modes, or a simple numerical solver based on a differential approach that requires iteration among the chemical species. Both equilibrium solvers require iteration over the water content and the activity coefficients. Decision for using either one or the other solver is made upon the consideration of the actual equilibrating mechanism, either chemical interaction or gas phase partial pressure variation, respectively. The formalism should thus ally appropriate process simplification resulting in reasonable computation time to a high degree of real process conformity as it is ensured by a transitory representation of dissolution. The resulting effectiveness and limits of the formalism are illustrated with numerical examples.

Approximate stoichiometry for rich hydrocarbon mixtures

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

Beans, E.W.

1993-03-01

The stoichiometry of lean mixtures can readily and accurately be determined from the assumption that all the carbon oxidizes to carbon dioxide and all the hydrogen oxidizes to water. This assumption is valid up to an equivalence ratio ([sigma]) of 0.8 and can be used with little error up to [sigma] = 1. The composition of the products of a hydrocarbon burnt in air under the foregoing assumption can be obtained from simple carbon, hydrogen, oxygen and nitrogen balances. Given the composition, one can determine the energy released and/or the adiabatic flame temperature. For rich mixtures, the foregoing assumption, ofmore » course, is not valid. Hence, there is no easy way to determine the stoichiometry of the products of a rich mixture. The objective of this note is to present an equation' which will allow one to readily determine the composition of the products of rich hydrocarbon mixtures. The equation is based on equilibrium composition calculations and some assumptions regarding the characteristics of hydrocarbons. The equation gives approximate results. However, the results are sufficiently accurate for many situations. If more accuracy is wanted, one should use an equilibrium combustion program like the one by Gordon and McBride.« less

Failure of local thermal equilibrium in quantum friction

DOE PAGES

Intravaia, Francesco; Behunin, Ryan; Henkel, Carsten; ...

2016-09-01

Recent progress in manipulating atomic and condensed matter systems has instigated a surge of interest in nonequilibrium physics, including many-body dynamics of trapped ultracold atoms and ions, near-field radiative heat transfer, and quantum friction. Under most circumstances the complexity of such nonequilibrium systems requires a number of approximations to make theoretical descriptions tractable. In particular, it is often assumed that spatially separated components of a system thermalize with their immediate surroundings, although the global state of the system is out of equilibrium. This powerful assumption reduces the complexity of nonequilibrium systems to the local application of well-founded equilibrium concepts. Whilemore » this technique appears to be consistent for the description of some phenomena, we show that it fails for quantum friction by underestimating by approximately 80% the magnitude of the drag force. Here, our results show that the correlations among the components of driven, but steady-state, quantum systems invalidate the assumption of local thermal equilibrium, calling for a critical reexamination of this approach for describing the physics of nonequilibrium systems.« less

The assumption of equilibrium in models of migration.

PubMed

Schachter, J; Althaus, P G

1993-02-01

In recent articles Evans (1990) and Harrigan and McGregor (1993) (hereafter HM) scrutinized the equilibrium model of migration presented in a 1989 paper by Schachter and Althaus. This model used standard microeconomics to analyze gross interregional migration flows based on the assumption that gross flows are in approximate equilibrium. HM criticized the model as theoretically untenable, while Evans summoned empirical as well as theoretical objections. HM claimed that equilibrium of gross migration flows could be ruled out on theoretical grounds. They argued that the absence of net migration requires that either all regions have equal populations or that unsustainable regional migration propensities must obtain. In fact some moves are inter- and other are intraregional. It does not follow, however, that the number of interregional migrants will be larger for the more populous region. Alternatively, a country could be divided into a large number of small regions that have equal populations. With uniform propensities to move, each of these analytical regions would experience in equilibrium zero net migration. Hence, the condition that net migration equal zero is entirely consistent with unequal distributions of population across regions. The criticisms of Evans were based both on flawed reasoning and on misinterpretation of the results of a number of econometric studies. His reasoning assumed that the existence of demand shifts as found by Goldfarb and Yezer (1987) and Topel (1986) invalidated the equilibrium model. The equilibrium never really obtains exactly, but economic modeling of migration properly begins with a simple equilibrium model of the system. A careful reading of the papers Evans cited in support of his position showed that in fact they affirmed rather than denied the appropriateness of equilibrium modeling. Zero net migration together with nonzero gross migration are not theoretically incompatible with regional heterogeneity of population, wages, or amenities.

Combustion of hydrogen injected into a supersonic airstream (a guide to the HISS computer program)

NASA Technical Reports Server (NTRS)

Dyer, D. F.; Maples, G.; Spalding, D. B.

1976-01-01

A computer program based on a finite-difference, implicit numerical integration scheme is described for the prediction of hydrogen injected into a supersonic airstream at an angle ranging from normal to parallel to the airstream main flow direction. Results of calculations for flow and thermal property distributions were compared with 'cold flow data' taken by NASA/Langley and show excellent correlation. Typical results for equilibrium combustion are presented and exhibit qualitatively plausible behavior. Computer time required for a given case is approximately one minute on a CDC 7600. A discussion of the assumption of parabolic flow in the injection region is given which demonstrates that improvement in calculation in this region could be obtained by a partially-parabolic procedure which has been developed. It is concluded that the technique described provides an efficient and reliable means for analyzing hydrogen injection into supersonic airstreams and the subsequent combustion.

Estimation of the transmissivity of thin leaky-confined aquifers from single-well pumping tests

NASA Astrophysics Data System (ADS)

Worthington, Paul F.

1981-01-01

Data from the quasi-equilibrium phases of a step-drawdown test are used to evaluate the coefficient of non-linear head losses subject to the assumption of a constant effective well radius. After applying a well-loss correction to the observed drawdowns of the first step, an approximation method is used to estimate a pseudo-transmissivity of the aquifer from a single value of time-variant drawdown. The pseudo-transmissivities computed for each of a sequence of values of time pass through a minimum when there is least manifestation of casing-storage and leakage effects, phenomena to which pumping-test data of this kind are particularly susceptible. This minimum pseudo-transmissivity, adjusted for partial penetration effects where appropriate, constitutes the best possible estimate of aquifer transmissivity. The ease of application of the overall procedure is illustrated by a practical example.

Role of partial miscibility on pressure buildup due to constant rate injection of CO2 into closed and open brine aquifers

NASA Astrophysics Data System (ADS)

Mathias, Simon A.; Gluyas, Jon G.; GonzáLez MartíNez de Miguel, Gerardo J.; Hosseini, Seyyed A.

2011-12-01

This work extends an existing analytical solution for pressure buildup because of CO2 injection in brine aquifers by incorporating effects associated with partial miscibility. These include evaporation of water into the CO2 rich phase and dissolution of CO2 into brine and salt precipitation. The resulting equations are closed-form, including the locations of the associated leading and trailing shock fronts. Derivation of the analytical solution involves making a number of simplifying assumptions including: vertical pressure equilibrium, negligible capillary pressure, and constant fluid properties. The analytical solution is compared to results from TOUGH2 and found to accurately approximate the extent of the dry-out zone around the well, the resulting permeability enhancement due to residual brine evaporation, the volumetric saturation of precipitated salt, and the vertically averaged pressure distribution in both space and time for the four scenarios studied. While brine evaporation is found to have a considerable effect on pressure, the effect of CO2 dissolution is found to be small. The resulting equations remain simple to evaluate in spreadsheet software and represent a significant improvement on current methods for estimating pressure-limited CO2 storage capacity.

Desulfurization kinetics of molten copper by gas bubbling

NASA Astrophysics Data System (ADS)

Fukunaka, Y.; Nishikawa, K.; Sohn, H. S.; Asaki, Z.

1991-02-01

Molten copper with 0.74 wt pct sulfur content was desulfurized at 1523 K by bubbling Ar-O2 gas through a submerged nozzle. The reaction rate was significantly influenced not only by the oxygen partial pressure but also by the gas flow rate. Little evolution of SO2 gas was observed in the initial 10 seconds of the oxidation; however, this was followed by a period of high evolution rate of SO2 gas. The partial pressure of SO2 gas decreased with further progress of the desulfurization. The effect of the immersion depth of the submerged nozzle was negligible. The overall reaction is decomposed to two elementary reactions: the desulfurization and the dissolution rate of oxygen. The assumptions were made that these reactions are at equilibrium and that the reaction rates are controlled by mass transfer rates within and around the gas bubble. The time variations of sulfur and oxygen contents in the melt and the SO2 partial pressure in the off-gas under various bubbling conditions were well explained by the mathematical model combined with the reported thermodynamic data of these reactions. Based on the present model, it was anticipated that the oxidation rate around a single gas bubble was mainly determined by the rate of gas-phase mass transfer, but all oxygen gas blown into the melt was virtually consumed to the desulfurization and dissolution reactions before it escaped from the melt surface.

Liquid Engine Design: Effect of Chamber Dimensions on Specific Impulse

NASA Technical Reports Server (NTRS)

Hoggard, Lindsay; Leahy, Joe

2009-01-01

Which assumption of combustion chemistry - frozen or equilibrium - should be used in the prediction of liquid rocket engine performance calculations? Can a correlation be developed for this? A literature search using the LaSSe tool, an online repository of old rocket data and reports, was completed. Test results of NTO/Aerozine-50 and Lox/LH2 subscale and full-scale injector and combustion chamber test results were found and studied for this task. NASA code, Chemical Equilibrium with Applications (CEA) was used to predict engine performance using both chemistry assumptions, defined here. Frozen- composition remains frozen during expansion through the nozzle. Equilibrium- instantaneous chemical equilibrium during nozzle expansion. Chamber parameters were varied to understand what dimensions drive chamber C* and Isp. Contraction Ratio is the ratio of the nozzle throat area to the area of the chamber. L is the length of the chamber. Characteristic chamber length, L*, is the length that the chamber would be if it were a straight tube and had no converging nozzle. Goal: Develop a qualitative and quantitative correlation for performance parameters - Specific Impulse (Isp) and Characteristic Velocity (C*) - as a function of one or more chamber dimensions - Contraction Ratio (CR), Chamber Length (L ) and/or Characteristic Chamber Length (L*). Determine if chamber dimensions can be correlated to frozen or equilibrium chemistry.

Equivalence of equations describing trace element distribution during equilibrium partial melting

NASA Technical Reports Server (NTRS)

Consolmagno, G. J.; Drake, M. J.

1976-01-01

It is shown that four equations used for calculating the evolution of trace-element abundances during equilibrium partial melting are mathematically equivalent. The equations include those of Hertogen and Gijbels (1976), Shaw (1970), Schilling (1971), and O'Nions and Clarke (1972). The general form to which all these equations reduce is presented, and an analysis is performed to demonstrate their mathematical equivalence. It is noted that the utility of the general equation flows from the nature of equilibrium (i.e., the final state is independent of the path by which that state is attained).

Still states of bistable lattices, compatibility, and phase transition

NASA Astrophysics Data System (ADS)

Cherkaev, Andrej; Kouznetsov, Andrei; Panchenko, Alexander

2010-09-01

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

A numerical tool for the calculation of non-equilibrium ionisation states in the solar corona and other astrophysical plasma environments

NASA Astrophysics Data System (ADS)

Bradshaw, S. J.

2009-07-01

Context: The effects of non-equilibrium processes on the ionisation state of strongly emitting elements in the solar corona can be extremely difficult to assess and yet they are critically important. For example, there is much interest in dynamic heating events localised in the solar corona because they are believed to be responsible for its high temperature and yet recent work has shown that the hottest (≥107 K) emission predicted to be associated with these events can be observationally elusive due to the difficulty of creating the highly ionised states from which the expected emission arises. This leads to the possibility of observing instruments missing such heating events entirely. Aims: The equations describing the evolution of the ionisaton state are a very stiff system of coupled, partial differential equations whose solution can be numerically challenging and time-consuming. Without access to specialised codes and significant computational resources it is extremely difficult to avoid the assumption of an equilibrium ionisation state even when it clearly cannot be justified. The aim of the current work is to develop a computational tool to allow straightforward calculation of the time-dependent ionisation state for a wide variety of physical circumstances. Methods: A numerical model comprising the system of time-dependent ionisation equations for a particular element and tabulated values of plasma temperature as a function of time is developed. The tabulated values can be the solutions of an analytical model, the output from a numerical code or a set of observational measurements. An efficient numerical method to solve the ionisation equations is implemented. Results: A suite of tests is designed and run to demonstrate that the code provides reliable and accurate solutions for a number of scenarios including equilibration of the ion population and rapid heating followed by thermal conductive cooling. It is found that the solver can evolve the ionisation state to recover exactly the equilibrium state found by an independent, steady-state solver for all temperatures, resolve the extremely small ionisation/recombination timescales associated with rapid temperature changes at high densities, and provide stable and accurate solutions for both dominant and minor ion population fractions. Rapid heating and cooling of low to moderate density plasma is characterised by significant non-equilibrium ionisation conditions. The effective ionisation temperatures are significantly lower than the electron temperature and the values found are in close agreement with the previous work of others. At the very highest densities included in the present study an assumption of equilibrium ionisation is found to be robust. Conclusions: The computational tool presented here provides a straightforward and reliable way to calculate ionisation states for a wide variety of physical circumstances. The numerical code gives results that are accurate and consistent with previous studies, has relatively undemanding computational requirements and is freely available from the author.

Radiation calculation in non-equilibrium shock layer

NASA Astrophysics Data System (ADS)

Dubois, Joanne

2005-05-01

The purpose of the work was to investigate confidence in radiation predictions on an entry probe body in high temperature conditions taking the Huygens probe as an example. Existing engineering flowfield codes for shock tube and blunt body simulations were used and updated when necessary to compute species molar fractions and flow field parameters. An interface to the PARADE radiation code allowed radiative emission estimates to the body surface to be made. A validation of the radiative models in equilibrium conditions was first made with published data and by comparison with shock tube test case data from the IUSTI TCM2 facility with Titan like atmosphere test gas. Further verifications were made in non-equilibrium with published computations. These comparisons were initially made using a Boltzmann assumption for the electronic states of CN. An attempt was also made to use pseudo species for the individual electronic states of CN. Assumptions made in this analysis are described and a further comparison with shock tube data undertaken. Several CN radiation datasets have been used, and while improvements to the modelling tools have been made, it seems that considerable uncertainty remains in the modelling of the non-equilibrium emission using simple engineering methods.

Entropy in self-similar shock profiles

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

Margolin, Len G.; Reisner, Jon Michael; Jordan, Pedro M.

In this paper, we study the structure of a gaseous shock, and in particular the distribution of entropy within, in both a thermodynamics and a statistical mechanics context. The problem of shock structure has a long and distinguished history that we review. We employ the Navier–Stokes equations to construct a self–similar version of Becker’s solution for a shock assuming a particular (physically plausible) Prandtl number; that solution reproduces the well–known result of Morduchow & Libby that features a maximum of the equilibrium entropy inside the shock profile. We then construct an entropy profile, based on gas kinetic theory, that ismore » smooth and monotonically increasing. The extension of equilibrium thermodynamics to irreversible processes is based in part on the assumption of local thermodynamic equilibrium. We show that this assumption is not valid except for the weakest shocks. Finally, we conclude by hypothesizing a thermodynamic nonequilibrium entropy and demonstrating that it closely estimates the gas kinetic nonequilibrium entropy within a shock.« less

The effect of capturing the correct turbulence dissipation rate in BHR

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

Schwarzkopf, John Dennis; Ristorcelli, Raymond

In this manuscript, we discuss the shortcoming of a quasi-equilibrium assumption made in the BHR closure model. Turbulence closure models generally assume fully developed turbulence, which is not applicable to 1) non-equilibrium turbulence (e.g. change in mean pressure gradient) or 2) laminar-turbulence transition flows. Based on DNS data, we show that the current BHR dissipation equation [modeled based on the fully developed turbulence phenomenology] does not capture important features of nonequilibrium flows. To demonstrate our thesis, we use the BHR equations to predict a non-equilibrium flow both with the BHR dissipation and the dissipation from DNS. We find that themore » prediction can be substantially improved, both qualitatively and quantitatively, with the correct dissipation rate. We conclude that a new set of nonequilibrium phenomenological assumptions must be used to develop a new model equation for the dissipation to accurately predict the turbulence time scale used by other models.« less

Entropy in self-similar shock profiles

DOE PAGES

Margolin, Len G.; Reisner, Jon Michael; Jordan, Pedro M.

2017-07-16

In this paper, we study the structure of a gaseous shock, and in particular the distribution of entropy within, in both a thermodynamics and a statistical mechanics context. The problem of shock structure has a long and distinguished history that we review. We employ the Navier–Stokes equations to construct a self–similar version of Becker’s solution for a shock assuming a particular (physically plausible) Prandtl number; that solution reproduces the well–known result of Morduchow & Libby that features a maximum of the equilibrium entropy inside the shock profile. We then construct an entropy profile, based on gas kinetic theory, that ismore » smooth and monotonically increasing. The extension of equilibrium thermodynamics to irreversible processes is based in part on the assumption of local thermodynamic equilibrium. We show that this assumption is not valid except for the weakest shocks. Finally, we conclude by hypothesizing a thermodynamic nonequilibrium entropy and demonstrating that it closely estimates the gas kinetic nonequilibrium entropy within a shock.« less

Resonant behaviour of MHD waves on magnetic flux tubes. III - Effect of equilibrium flow

NASA Technical Reports Server (NTRS)

Goossens, Marcel; Hollweg, Joseph V.; Sakurai, Takashi

1992-01-01

The Hollweg et al. (1990) analysis of MHD surface waves in a stationary equilibrium is extended. The conservation laws and jump conditions at Alfven and slow resonance points obtained by Sakurai et al. (1990) are generalized to include an equilibrium flow, and the assumption that the Eulerian perturbation of total pressure is constant is recovered as the special case of the conservation law for an equilibrium with straight magnetic field lines and flow along the magnetic field lines. It is shown that the conclusions formulated by Hollweg et al. are still valid for the straight cylindrical case. The effect of curvature is examined.

Analyzing the dependence of oxygen incorporation current density on overpotential and oxygen partial pressure in mixed conducting oxide electrodes.

PubMed

Guan, Zixuan; Chen, Di; Chueh, William C

2017-08-30

The oxygen incorporation reaction, which involves the transformation of an oxygen gas molecule to two lattice oxygen ions in a mixed ionic and electronic conducting solid, is a ubiquitous and fundamental reaction in solid-state electrochemistry. To understand the reaction pathway and to identify the rate-determining step, near-equilibrium measurements have been employed to quantify the exchange coefficients as a function of oxygen partial pressure and temperature. However, because the exchange coefficient contains contributions from both forward and reverse reaction rate constants and depends on both oxygen partial pressure and oxygen fugacity in the solid, unique and definitive mechanistic assessment has been challenging. In this work, we derive a current density equation as a function of both oxygen partial pressure and overpotential, and consider both near and far from equilibrium limits. Rather than considering specific reaction pathways, we generalize the multi-step oxygen incorporation reaction into the rate-determining step, preceding and following quasi-equilibrium steps, and consider the number of oxygen ions and electrons involved in each. By evaluating the dependence of current density on oxygen partial pressure and overpotential separately, one obtains the reaction orders for oxygen gas molecules and for solid-state species in the electrode. We simulated the oxygen incorporation current density-overpotential curves for praseodymium-doped ceria for various candidate rate-determining steps. This work highlights a promising method for studying the exchange kinetics far away from equilibrium.

Maxwell and the normal distribution: A colored story of probability, independence, and tendency toward equilibrium

NASA Astrophysics Data System (ADS)

Gyenis, Balázs

2017-02-01

We investigate Maxwell's attempt to justify the mathematical assumptions behind his 1860 Proposition IV according to which the velocity components of colliding particles follow the normal distribution. Contrary to the commonly held view we find that his molecular collision model plays a crucial role in reaching this conclusion, and that his model assumptions also permit inference to equalization of mean kinetic energies (temperatures), which is what he intended to prove in his discredited and widely ignored Proposition VI. If we take a charitable reading of his own proof of Proposition VI then it was Maxwell, and not Boltzmann, who gave the first proof of a tendency towards equilibrium, a sort of H-theorem. We also call attention to a potential conflation of notions of probabilistic and value independence in relevant prior works of his contemporaries and of his own, and argue that this conflation might have impacted his adoption of the suspect independence assumption of Proposition IV.

Does the handicap principle explain the evolution of dimorphic ornaments?

PubMed

Számadó, Szabolcs; Penn, Dustin J

2018-04-01

•We reinvestigate a new model based on the handicap hypothesis.•We show the handicap hypothesis does not explain male dimorphisms.•The results are due to the 'playing-the-field' assumption of the model.•The generality of the 'playing-the-field' assumption is suspect.•The evolutionary stability of the proposed new equilibrium is questionable.

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.

Solubility of carbon dioxide in aqueous mixtures of alkanolamines

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

Dawodu, O.F.; Meisen, A.

1994-07-01

The solubility of CO[sub 2] in water + N-methyldiethanolamine + monoethanolamine (MDEA + MEA) and water + N-methyldiethanolamine + diethanolamine (MDEA + DEA) are reported at two compositions of 3.4 M MDEA + 0.8 M MEA or DEA and 2.1 M MDEA + 2.1 M MEA or DEA at temperatures from 70 to 180 C and CO[sub 2] partial pressures from 100 to 3,850 kPa. The solubility of CO[sub 2] in the blends decreased with an increase in temperature but increased with an increase in CO[sub 2] partial pressure. At low partial pressures of CO[sub 2] and the same totalmore » amine concentration, the equilibrium CO[sub 2] loadings were in the order MDEA + MEA > MDEA + DEA > MDEA. However, at high CO[sub 2] partial pressures, the equilibrium CO[sub 2] loadings in the MDEA solutions were higher than those of the MDEA + MEA and MDEA + DEA blends of equal molar strengths due to the stoichiometric loading limitations of MEA and DEA. The nonadditivity of the equilibrium loadings for single amine systems highlights the need for independent measurements on amine blends.« less

Applicability of Donnan equilibrium theory at nanochannel-reservoir interfaces.

PubMed

Tian, Huanhuan; Zhang, Li; Wang, Moran

2015-08-15

Understanding ionic transport in nanochannels has attracted broad attention from various areas in energy and environmental fields. In most pervious research, Donnan equilibrium has been applied widely to nanofluidic systems to obtain ionic concentration and electrical potential at channel-reservoir interfaces; however, as well known that Donnan equilibrium is derived from classical thermodynamic theories with equilibrium assumptions. Therefore the applicability of the Donnan equilibrium may be questionable when the transport at nanochannel-reservoir interface is strongly non-equilibrium. In this work, the Poisson-Nernst-Planck model for ion transport is numerically solved to obtain the exact distributions of ionic concentration and electrical potential. The numerical results are quantitatively compared with the Donnan equilibrium predictions. The applicability of Donnan equilibrium is therefore justified by changing channel length, reservoir ionic concentration, surface charge density and channel height. The results indicate that the Donnan equilibrium is not applicable for short nanochannels, large concentration difference and wide openings. A non-dimensional parameter, Q factor, is proposed to measure the non-equilibrium extent and the relation between Q and the working conditions is studied in detail. Copyright © 2015 Elsevier Inc. All rights reserved.

Dynamics of an HIV-1 infection model with cell mediated immunity

NASA Astrophysics Data System (ADS)

Yu, Pei; Huang, Jianing; Jiang, Jiao

2014-10-01

In this paper, we study the dynamics of an improved mathematical model on HIV-1 virus with cell mediated immunity. This new 5-dimensional model is based on the combination of a basic 3-dimensional HIV-1 model and a 4-dimensional immunity response model, which more realistically describes dynamics between the uninfected cells, infected cells, virus, the CTL response cells and CTL effector cells. Our 5-dimensional model may be reduced to the 4-dimensional model by applying a quasi-steady state assumption on the variable of virus. However, it is shown in this paper that virus is necessary to be involved in the modeling, and that a quasi-steady state assumption should be applied carefully, which may miss some important dynamical behavior of the system. Detailed bifurcation analysis is given to show that the system has three equilibrium solutions, namely the infection-free equilibrium, the infectious equilibrium without CTL, and the infectious equilibrium with CTL, and a series of bifurcations including two transcritical bifurcations and one or two possible Hopf bifurcations occur from these three equilibria as the basic reproduction number is varied. The mathematical methods applied in this paper include characteristic equations, Routh-Hurwitz condition, fluctuation lemma, Lyapunov function and computation of normal forms. Numerical simulation is also presented to demonstrate the applicability of the theoretical predictions.

I. Dissociation free energies of drug-receptor systems via non-equilibrium alchemical simulations: a theoretical framework.

PubMed

Procacci, Piero

2016-06-01

In this contribution I critically revise the alchemical reversible approach in the context of the statistical mechanics theory of non-covalent bonding in drug-receptor systems. I show that most of the pitfalls and entanglements for the binding free energy evaluation in computer simulations are rooted in the equilibrium assumption that is implicit in the reversible method. These critical issues can be resolved by using a non-equilibrium variant of the alchemical method in molecular dynamics simulations, relying on the production of many independent trajectories with a continuous dynamical evolution of an externally driven alchemical coordinate, completing the decoupling of the ligand in a matter of a few tens of picoseconds rather than nanoseconds. The absolute binding free energy can be recovered from the annihilation work distributions by applying an unbiased unidirectional free energy estimate, on the assumption that any observed work distribution is given by a mixture of normal distributions, whose components are identical in either direction of the non-equilibrium process, with weights regulated by the Crooks theorem. I finally show that the inherent reliability and accuracy of the unidirectional estimate of the decoupling free energies, based on the production of a few hundreds of non-equilibrium independent sub-nanosecond unrestrained alchemical annihilation processes, is a direct consequence of the funnel-like shape of the free energy surface in molecular recognition. An application of the technique to a real drug-receptor system is presented in the companion paper.

Three-dimensional boundary layer calculation by a characteristic method

NASA Technical Reports Server (NTRS)

Houdeville, R.

1992-01-01

A numerical method for solving the three-dimensional boundary layer equations for bodies of arbitrary shape is presented. In laminar flows, the application domain extends from incompressible to hypersonic flows with the assumption of chemical equilibrium. For turbulent boundary layers, the application domain is limited by the validity of the mixing length model used. In order to respect the hyperbolic nature of the equations reduced to first order partial derivative terms, the momentum equations are discretized along the local streamlines using of the osculator tangent plane at each node of the body fitted coordinate system. With this original approach, it is possible to overcome the use of the generalized coordinates, and therefore, it is not necessary to impose an extra hypothesis about the regularity of the mesh in which the boundary conditions are given. By doing so, it is possible to limit, and sometimes to suppress, the pre-treatment of the data coming from an inviscid calculation. Although the proposed scheme is only semi-implicit, the method remains numerically very efficient.

Affinity of hemoglobin for the cytoplasmic fragment of human erythrocyte membrane band 3. Equilibrium measurements at physiological pH using matrix-bound proteins: the effects of ionic strength, deoxygenation and of 2,3-diphosphoglycerate.

PubMed

Chétrite, G; Cassoly, R

1985-10-05

The cytoplasmic fragment of band 3 protein isolated from the human erythrocyte membrane was linked to a CNBr-activated Sepharose matrix in an attempt to measure, in batch experiments, its equilibrium binding constant with oxy- and deoxyhemoglobin at physiological pH and ionic strength values and in the presence or the absence of 2,3-diphosphoglycerate. All the experiments were done at pH 7.2, and equilibrium constants were computed on the basis of one hemoglobin tetramer bound per monomer of fragment. In 10 mM-phosphate buffer, a dissociation constant KD = 2 X 10(-4)M was measured for oxyhemoglobin and was shown to increase to 8 X 10(-4)M in the presence of 50 mM-NaCl. Association could not be demonstrated at higher salt concentrations. Diphosphoglycerate-stripped deoxyhemoglobin was shown to associate more strongly with the cytoplasmic fragment of band 3. In 10 mM-bis-Tris (pH 7.2) and in the presence of 120 mM-NaCl, a dissociation constant KD = 4 X 10(-4)M was measured. Upon addition of increasing amounts of 2,3-diphosphoglycerate, the complex formed between deoxyhemoglobin and the cytoplasmic fragment of band 3 was dissociated. On the reasonable assumption that the hemoglobin binding site present on band 3 fragment was not modified upon linking the protein to the Sepharose matrix, the results indicated that diphosphoglycerate-stripped deoxyhemoglobin or partially liganded hemoglobin tetramers in the T state could bind band 3 inside the intact human red blood cell.

A semi-analytical method to estimate the effective slip length of spreading spherical-cap shaped droplets using Cox theory

NASA Astrophysics Data System (ADS)

Wörner, M.; Cai, X.; Alla, H.; Yue, P.

2018-03-01

The Cox–Voinov law on dynamic spreading relates the difference between the cubic values of the apparent contact angle (θ) and the equilibrium contact angle to the instantaneous contact line speed (U). Comparing spreading results with this hydrodynamic wetting theory requires accurate data of θ and U during the entire process. We consider the case when gravitational forces are negligible, so that the shape of the spreading drop can be closely approximated by a spherical cap. Using geometrical dependencies, we transform the general Cox law in a semi-analytical relation for the temporal evolution of the spreading radius. Evaluating this relation numerically shows that the spreading curve becomes independent from the gas viscosity when the latter is less than about 1% of the drop viscosity. Since inertia may invalidate the made assumptions in the initial stage of spreading, a quantitative criterion for the time when the spherical-cap assumption is reasonable is derived utilizing phase-field simulations on the spreading of partially wetting droplets. The developed theory allows us to compare experimental/computational spreading curves for spherical-cap shaped droplets with Cox theory without the need for instantaneous data of θ and U. Furthermore, the fitting of Cox theory enables us to estimate the effective slip length. This is potentially useful for establishing relationships between slip length and parameters in numerical methods for moving contact lines.

Land-use change trajectories up to 2050. Insights from a global agro-economic model comparison

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

Schmitz, Christoph; van Meijl, Hans; Kyle, G. Page

Changes in agricultural land use have important implications for environmental services. Previous studies of agricultural land-use futures have been published indicating large uncertainty due to different model assumptions and methodologies. In this article we present a first comprehensive comparison of global agro-economic models that have harmonized drivers of population, GDP, and biophysical yields. The comparison allows us to ask two research questions: (1) How much cropland will be used under different socioeconomic and climate change scenarios? (2) How can differences in model results be explained? The comparison includes four partial and six general equilibrium models that differ in how theymore » model land supply and amount of potentially available land. We analyze results of two different socioeconomic scenarios and three climate scenarios (one with constant climate). Most models (7 out of 10) project an increase of cropland of 10–25% by 2050 compared to 2005 (under constant climate), but one model projects a decrease. Pasture land expands in some models, which increase the treat on natural vegetation further. Across all models most of the cropland expansion takes place in South America and sub-Saharan Africa. In general, the strongest differences in model results are related to differences in the costs of land expansion, the endogenous productivity responses, and the assumptions about potential cropland.« less

Equilibrium Reconstruction on the Large Helical Device

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

Samuel A. Lazerson, D. Gates, D. Monticello, H. Neilson, N. Pomphrey, A. Reiman S. Sakakibara, and Y. Suzuki

Equilibrium reconstruction is commonly applied to axisymmetric toroidal devices. Recent advances in computational power and equilibrium codes have allowed for reconstructions of three-dimensional fields in stellarators and heliotrons. We present the first reconstructions of finite beta discharges in the Large Helical Device (LHD). The plasma boundary and magnetic axis are constrained by the pressure profile from Thomson scattering. This results in a calculation of plasma beta without a-priori assumptions of the equipartition of energy between species. Saddle loop arrays place additional constraints on the equilibrium. These reconstruction utilize STELLOPT, which calls VMEC. The VMEC equilibrium code assumes good nested fluxmore » surfaces. Reconstructed magnetic fields are fed into the PIES code which relaxes this constraint allowing for the examination of the effect of islands and stochastic regions on the magnetic measurements.« less

Dynamic Self-Consistent Field Theories for Polymer Blends and Block Copolymers

NASA Astrophysics Data System (ADS)

Kawakatsu, Toshihiro

Understanding the behavior of the phase separated domain structures and rheological properties of multi-component polymeric systems require detailed information on the dynamics of domains and that of conformations of constituent polymer chains. Self-consistent field (SCF) theory is a useful tool to treat such a problem because the conformation entropy of polymer chains in inhomogeneous systems can be evaluated quantitatively using this theory. However, when we turn our attention to the dynamic properties in a non-equilibrium state, the basic assumption of the SCF theory, i.e. the assumption of equilibrium chain conformation, breaks down. In order to avoid such a difficulty, dynamic SCF theories were developed. In this chapter, we give a brief review of the recent developments of dynamic SCF theories, and discuss where the cutting-edge of this theory is.

High enthalpy arc-heated plasma flow diagnostics by tunable diode laser absorption spectroscopy

NASA Astrophysics Data System (ADS)

Lin, Xin; Chen, Lianzhong; Zeng, Hui; Ou, Dongbin; Dong, Yonghui

2017-05-01

This paper reports the laser absorption measurements of atomic oxygen in the FD04 arc-heater at China Academy of Aerospace Aerodynamics (CAAA). An atomic oxygen absorption line at 777.19 nm is utilizied for detecting the population of electronically excited oxygen atom in an air plasma flow. A scanned-wavelength direct absorption mode is used in this study. The laser is scanned in wavelength across the absorption feature at a rate of 200 Hz. Under the assumption of thermal equilibrium, time-resolved temperature measurements are obtained on one line-of-sight in the arc-heater. The good agreement of the temperature inferred from the sonic throat method suggests the equilibrium assumption is valid. These results illustrate the feasibility of the diode laser sensors for flow parameters in high enthalpy arc-heated facilities.

The interaction of spatial scale and predator-prey functional response

USGS Publications Warehouse

Blaine, T.W.; DeAngelis, D.L.

1997-01-01

Predator-prey models with a prey-dependent functional response have the property that the prey equilibrium value is determined only by predator characteristics. However, in observed natural systems (for instance, snail-periphyton interactions in streams) the equilibrium periphyton biomass has been shown experimentally to be influenced by both snail numbers and levels of available limiting nutrient in the water. Hypothesizing that the observed patchiness in periphyton in streams may be part of the explanation for the departure of behavior of the equilibrium biomasses from predictions of the prey-dependent response of the snail-periphyton system, we developed and analyzed a spatially-explicit model of periphyton in which snails were modeled as individuals in their movement and feeding, and periphyton was modeled as patches or spatial cells. Three different assumptions on snail movement were used: (1) random movement between spatial cells, (2) tracking by snails of local abundances of periphyton, and (3) delayed departure of snails from cells to reduce costs associated with movement. Of these assumptions, only the third strategy, based on an herbivore strategy of staying in one patch until local periphyton biomass concentration falls below a certain threshold amount, produced results in which both periphyton and snail biomass increased with nutrient input. Thus, if data are averaged spatially over the whole system, we expect that a ratio-dependent functional response may be observed if the herbivore behaves according to the third assumption. Both random movement and delayed cell departure had the result that spatial heterogeneity of periphyton increased with nutrient input.

Partial Pressures of Te2 and Thermodynamic Properties of Ga-Te System

NASA Technical Reports Server (NTRS)

Su, Ching-Hua; Curreri, Peter A. (Technical Monitor)

2001-01-01

The partial pressures of Te2 in equilibrium with Ga(1-x)Te(x) samples were measured by optical absorption technique from 450 to 1100 C for compositions, x, between 0.333 and 0.612. To establish the relationship between the partial pressure of Te, and the measured optical absorbance, the calibration runs of a pure Te sample were also conducted to determine the Beer's Law constants. The partial pressures of Te2 in equilibrium with the GaTe(s) and Ga2Te3(s)compounds, or the so-called three-phase curves, were established. These partial pressure data imply the existence of the Ga3Te4(s) compound. From the partial pressures of Te2 over the Ga-Te melts, partial molar enthalpy and entropy of mixing for Te were derived and they agree reasonable well with the published data. The activities of Te in the Ga-Te melts were also derived from the measured partial pressures of Te2. These data agree well with most of the previous results. The possible reason for the high activity of Te measured for x less than 0.60 is discussed.

A finite difference scheme for the equilibrium equations of elastic bodies

NASA Technical Reports Server (NTRS)

Phillips, T. N.; Rose, M. E.

1984-01-01

A compact difference scheme is described for treating the first-order system of partial differential equations which describe the equilibrium equations of an elastic body. An algebraic simplification enables the solution to be obtained by standard direct or iterative techniques.

A Computational Method for Determining the Equilibrium Composition and Product Temperature in a LH2/LOX Combustor

NASA Technical Reports Server (NTRS)

Sozen, Mehmet

2003-01-01

In what follows, the model used for combustion of liquid hydrogen (LH2) with liquid oxygen (LOX) using chemical equilibrium assumption, and the novel computational method developed for determining the equilibrium composition and temperature of the combustion products by application of the first and second laws of thermodynamics will be described. The modular FORTRAN code developed as a subroutine that can be incorporated into any flow network code with little effort has been successfully implemented in GFSSP as the preliminary runs indicate. The code provides capability of modeling the heat transfer rate to the coolants for parametric analysis in system design.

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.

Accelerating Multiagent Reinforcement Learning by Equilibrium Transfer.

PubMed

Hu, Yujing; Gao, Yang; An, Bo

2015-07-01

An important approach in multiagent reinforcement learning (MARL) is equilibrium-based MARL, which adopts equilibrium solution concepts in game theory and requires agents to play equilibrium strategies at each state. However, most existing equilibrium-based MARL algorithms cannot scale due to a large number of computationally expensive equilibrium computations (e.g., computing Nash equilibria is PPAD-hard) during learning. For the first time, this paper finds that during the learning process of equilibrium-based MARL, the one-shot games corresponding to each state's successive visits often have the same or similar equilibria (for some states more than 90% of games corresponding to successive visits have similar equilibria). Inspired by this observation, this paper proposes to use equilibrium transfer to accelerate equilibrium-based MARL. The key idea of equilibrium transfer is to reuse previously computed equilibria when each agent has a small incentive to deviate. By introducing transfer loss and transfer condition, a novel framework called equilibrium transfer-based MARL is proposed. We prove that although equilibrium transfer brings transfer loss, equilibrium-based MARL algorithms can still converge to an equilibrium policy under certain assumptions. Experimental results in widely used benchmarks (e.g., grid world game, soccer game, and wall game) show that the proposed framework: 1) not only significantly accelerates equilibrium-based MARL (up to 96.7% reduction in learning time), but also achieves higher average rewards than algorithms without equilibrium transfer and 2) scales significantly better than algorithms without equilibrium transfer when the state/action space grows and the number of agents increases.

Imaging the equilibrium state and magnetization dynamics of partially built hard disk write heads

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

Valkass, R. A. J., E-mail: rajv202@ex.ac.uk; Yu, W.; Shelford, L. R.

Four different designs of partially built hard disk write heads with a yoke comprising four repeats of NiFe (1 nm)/CoFe (50 nm) were studied by both x-ray photoemission electron microscopy (XPEEM) and time-resolved scanning Kerr microscopy (TRSKM). These techniques were used to investigate the static equilibrium domain configuration and the magnetodynamic response across the entire structure, respectively. Simulations and previous TRSKM studies have made proposals for the equilibrium domain configuration of similar structures, but no direct observation of the equilibrium state of the writers has yet been made. In this study, static XPEEM images of the equilibrium state of writer structures weremore » acquired using x-ray magnetic circular dichroism as the contrast mechanism. These images suggest that the crystalline anisotropy dominates the equilibrium state domain configuration, but competition with shape anisotropy ultimately determines the stability of the equilibrium state. Dynamic TRSKM images were acquired from nominally identical devices. These images suggest that a longer confluence region may hinder flux conduction from the yoke into the pole tip: the shorter confluence region exhibits clear flux beaming along the symmetry axis, whereas the longer confluence region causes flux to conduct along one edge of the writer. The observed variations in dynamic response agree well with the differences in the equilibrium magnetization configuration visible in the XPEEM images, confirming that minor variations in the geometric design of the writer structure can have significant effects on the process of flux beaming.« less

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Equilibrium and non-equilibrium dynamics simultaneously operate in the Galápagos islands.

PubMed

Valente, Luis M; Phillimore, Albert B; Etienne, Rampal S

2015-08-01

Island biotas emerge from the interplay between colonisation, speciation and extinction and are often the scene of spectacular adaptive radiations. A common assumption is that insular diversity is at a dynamic equilibrium, but for remote islands, such as Hawaii or Galápagos, this idea remains untested. Here, we reconstruct the temporal accumulation of terrestrial bird species of the Galápagos using a novel phylogenetic method that estimates rates of biota assembly for an entire community. We show that species richness on the archipelago is in an ascending phase and does not tend towards equilibrium. The majority of the avifauna diversifies at a slow rate, without detectable ecological limits. However, Darwin's finches form an exception: they rapidly reach a carrying capacity and subsequently follow a coalescent-like diversification process. Together, these results suggest that avian diversity of remote islands is rising, and challenge the mutual exclusivity of the non-equilibrium and equilibrium ecological paradigms. © 2015 The Authors Ecology Letters published by John Wiley & Sons Ltd and CNRS.

Splitting of inviscid fluxes for real gases

NASA Technical Reports Server (NTRS)

Liou, Meng-Sing; Vanleer, Bram; Shuen, Jian-Shun

1988-01-01

Flux-vector and flux-difference splittings for the inviscid terms of the compressible flow equations are derived under the assumption of a general equation of state for a real gas in equilibrium. No necessary assumptions, approximations or auxiliary quantities are introduced. The formulas derived include several particular cases known for ideal gases and readily apply to curvilinear coordinates. Applications of the formulas in a TVD algorithm to one-dimensional shock-tube and nozzle problems show their quality and robustness.

Splitting of inviscid fluxes for real gases

NASA Technical Reports Server (NTRS)

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

1990-01-01

Flux-vector and flux-difference splittings for the inviscid terms of the compressible flow equations are derived under the assumption of a general equation of state for a real gas in equilibrium. No necessary assumptions, approximations for auxiliary quantities are introduced. The formulas derived include several particular cases known for ideal gases and readily apply to curvilinear coordinates. Applications of the formulas in a TVD algorithm to one-dimensional shock-tube and nozzle problems show their quality and robustness.

Generalization of the Activated Complex Theory of Reaction Rates. I. Quantum Mechanical Treatment

DOE R&D Accomplishments Database

Marcus, R. A.

1964-01-01

In its usual form activated complex theory assumes a quasi-equilibrium between reactants and activated complex, a separable reaction coordinate, a Cartesian reaction coordinate, and an absence of interaction of rotation with internal motion in the complex. In the present paper a rate expression is derived without introducing the Cartesian assumption. The expression bears a formal resemblance to the usual one and reduces to it when the added assumptions of the latter are introduced.

Evaluating methodological assumptions of a catch-curve survival estimation of unmarked precocial shorebird chickes

USGS Publications Warehouse

McGowan, Conor P.; Gardner, Beth

2013-01-01

Estimating productivity for precocial species can be difficult because young birds leave their nest within hours or days of hatching and detectability thereafter can be very low. Recently, a method for using a modified catch-curve to estimate precocial chick daily survival for age based count data was presented using Piping Plover (Charadrius melodus) data from the Missouri River. However, many of the assumptions of the catch-curve approach were not fully evaluated for precocial chicks. We developed a simulation model to mimic Piping Plovers, a fairly representative shorebird, and age-based count-data collection. Using the simulated data, we calculated daily survival estimates and compared them with the known daily survival rates from the simulation model. We conducted these comparisons under different sampling scenarios where the ecological and statistical assumptions had been violated. Overall, the daily survival estimates calculated from the simulated data corresponded well with true survival rates of the simulation. Violating the accurate aging and the independence assumptions did not result in biased daily survival estimates, whereas unequal detection for younger or older birds and violating the birth death equilibrium did result in estimator bias. Assuring that all ages are equally detectable and timing data collection to approximately meet the birth death equilibrium are key to the successful use of this method for precocial shorebirds.

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.

A Tightly Coupled Non-Equilibrium Magneto-Hydrodynamic Model for Inductively Coupled RF Plasmas

DTIC Science & Technology

2016-02-29

development a tightly coupled magneto-hydrodynamic model for Inductively Coupled Radio- Frequency (RF) Plasmas. Non Local Thermodynamic Equilibrium (NLTE...for Inductively Coupled Radio-Frequency (RF) Plasmas. Non Local Thermodynamic Equilibrium (NLTE) effects are described based on a hybrid State-to-State... thermodynamic variable. This choice allows one to hide the non-linearity of the gas (total) thermal conductivity κ and can partially alle- 2 viate numerical

Plasma Jet Interactions with Liquids in Partial Fulfillment of an NRL Karles Fellowship

DTIC Science & Technology

2015-11-30

deposition), modify (e.g., chemical functionalization), and etch (in Si technology) materials. In low- pressure non- equilibrium discharge plasmas... equilibrium discharge plasmas, associated with the above processes, the electron population is much more energetic than both the ions and neutral gas...to be crucial to the advancements of these fields1, 2. Background: Atmospheric-pressure, non- equilibrium (APNE) plasmas, like low-pressure plasmas

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)

Photo-generated carriers lose energy during extraction from polymer-fullerene solar cells

PubMed Central

Melianas, Armantas; Etzold, Fabian; Savenije, Tom J.; Laquai, Frédéric; Inganäs, Olle; Kemerink, Martijn

2015-01-01

In photovoltaic devices, the photo-generated charge carriers are typically assumed to be in thermal equilibrium with the lattice. In conventional materials, this assumption is experimentally justified as carrier thermalization completes before any significant carrier transport has occurred. Here, we demonstrate by unifying time-resolved optical and electrical experiments and Monte Carlo simulations over an exceptionally wide dynamic range that in the case of organic photovoltaic devices, this assumption is invalid. As the photo-generated carriers are transported to the electrodes, a substantial amount of their energy is lost by continuous thermalization in the disorder broadened density of states. Since thermalization occurs downward in energy, carrier motion is boosted by this process, leading to a time-dependent carrier mobility as confirmed by direct experiments. We identify the time and distance scales relevant for carrier extraction and show that the photo-generated carriers are extracted from the operating device before reaching thermal equilibrium. PMID:26537357

Influence of condensed species on thermo-physical properties of LTE and non-LTE SF6-Cu mixture

NASA Astrophysics Data System (ADS)

Chen, Zhexin; Wu, Yi; Yang, Fei; Sun, Hao; Rong, Mingzhe; Wang, Chunlin

2017-10-01

SF6-Cu mixture is frequently formed in high-voltage circuit breakers due to the electrode erosion and metal vapor diffusion. During the interruption process, the multiphase effect and deviation from local thermal equilibrium (non-LTE assumption) can both affect the thermo-physical of the arc plasma and further influence the performance of circuit breaker. In this paper, thermo-physical properties, namely composition, thermodynamic properties and transport coefficients are calculated for multiphase SF6-Cu mixture with and without LTE assumption. The composition is confirmed by combining classical two-temperature mass action law with phase equilibrium condition deduced from second law of thermodynamics. The thermodynamic properties and transport coefficients are calculated using the multiphase composition result. The influence of condensed species on thermo-physical properties is discussed at different temperature, pressure (0.1-10 atm), non-equilibrium degrees (1-10), and copper molar proportions (0-50%). It is found that the multiphase effect has significant influence on specific enthalpy, specific heat and heavy species thermal conductivity in both LTE and non-LTE SF6-Cu system. This paper provides a more accurate database for computational fluid dynamic calculation.

To predict the niche, model colonization and extinction

USGS Publications Warehouse

Yackulic, Charles B.; Nichols, James D.; Reid, Janice; Der, Ricky

2015-01-01

Ecologists frequently try to predict the future geographic distributions of species. Most studies assume that the current distribution of a species reflects its environmental requirements (i.e., the species' niche). However, the current distributions of many species are unlikely to be at equilibrium with the current distribution of environmental conditions, both because of ongoing invasions and because the distribution of suitable environmental conditions is always changing. This mismatch between the equilibrium assumptions inherent in many analyses and the disequilibrium conditions in the real world leads to inaccurate predictions of species' geographic distributions and suggests the need for theory and analytical tools that avoid equilibrium assumptions. Here, we develop a general theory of environmental associations during periods of transient dynamics. We show that time-invariant relationships between environmental conditions and rates of local colonization and extinction can produce substantial temporal variation in occupancy–environment relationships. We then estimate occupancy–environment relationships during three avian invasions. Changes in occupancy–environment relationships over time differ among species but are predicted by dynamic occupancy models. Since estimates of the occupancy–environment relationships themselves are frequently poor predictors of future occupancy patterns, research should increasingly focus on characterizing how rates of local colonization and extinction vary with environmental conditions.

A Pseudo-Vertical Equilibrium Model for Slow Gravity Drainage Dynamics

NASA Astrophysics Data System (ADS)

Becker, Beatrix; Guo, Bo; Bandilla, Karl; Celia, Michael A.; Flemisch, Bernd; Helmig, Rainer

2017-12-01

Vertical equilibrium (VE) models are computationally efficient and have been widely used for modeling fluid migration in the subsurface. However, they rely on the assumption of instant gravity segregation of the two fluid phases which may not be valid especially for systems that have very slow drainage at low wetting phase saturations. In these cases, the time scale for the wetting phase to reach vertical equilibrium can be several orders of magnitude larger than the time scale of interest, rendering conventional VE models unsuitable. Here we present a pseudo-VE model that relaxes the assumption of instant segregation of the two fluid phases by applying a pseudo-residual saturation inside the plume of the injected fluid that declines over time due to slow vertical drainage. This pseudo-VE model is cast in a multiscale framework for vertically integrated models with the vertical drainage solved as a fine-scale problem. Two types of fine-scale models are developed for the vertical drainage, which lead to two pseudo-VE models. Comparisons with a conventional VE model and a full multidimensional model show that the pseudo-VE models have much wider applicability than the conventional VE model while maintaining the computational benefit of the conventional VE model.

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.

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

NASA Astrophysics Data System (ADS)

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

2012-04-01

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

Retaining the equilibrium point hypothesis as an abstract description of the neuromuscular system.

PubMed

Tresilian, J R

1999-01-01

The lambda version of the equilibrium point (EP) hypothesis for motor control is examined in light of recent criticisms of its various instantiations. Four important assumptions that have formed the basis for recent criticism are analyzed: First, the assumption that intact muscles possess invariant force-length characteristics (ICs). Second, that these ICs are of the same form in agonist-antagonist pairs. Third, that muscle control is monoparametric and that the control parameter, lambda, can be given a neurophysiological interpretation. Fourth, that reflex loop time delays and the known, asymmetric, nonlinear mechanical properties of muscles can be ignored. Mechanical and neurophysiological investigations of the neuromuscular system suggests that none of these assumptions is likely to be correct. This has been taken to mean that the EP hypothesis is oversimplified and a new approach is needed. It is argued that such an approach can be provided without rejecting the EP hypothesis, rather to regard it as an input-output description of muscle and associated segmental circuits. The operation of the segmental circuitry can be interpreted as having the function, at least in part, of compensating for a variety of nonlinearities and asymmetries such that the overall system implements the lambda-EP model equations.

How Accurate Are Transition States from Simulations of Enzymatic Reactions?

PubMed Central

2015-01-01

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

Pulsational mode fluctuations and their basic conservation laws

NASA Astrophysics Data System (ADS)

Borah, B.; Karmakar, P. K.

2015-01-01

We propose a theoretical hydrodynamic model for investigating the basic features of nonlinear pulsational mode stability in a partially charged dust molecular cloud within the framework of the Jeans homogenization assumption. The inhomogeneous cloud is modeled as a quasi-neutral multifluid consisting of the warm electrons, warm ions, and identical inertial cold dust grains with partial ionization in a neutral gaseous background. The grain-charge is assumed not to vary in the fluctuation evolution time scale. The active inertial roles of the thermal species are included. We apply a standard multiple scaling technique centered on the gravito-electrostatic equilibrium to understand the fluctuations on the astrophysical scales of space and time. This is found that electrostatic and self-gravitational eigenmodes co-exist as diverse solitary spectral patterns governed by a pair of Korteweg-de Vries (KdV) equations. In addition, all the relevant classical conserved quantities associated with the KdV system under translational invariance are methodologically derived and numerically analyzed. A full numerical shape-analysis of the fluctuations, scale lengths and perturbed densities with multi-parameter variation of judicious plasma conditions is carried out. A correlation of the perturbed densities and gravito-electrostatic spectral patterns is also graphically indicated. It is demonstrated that the solitary mass, momentum and energy densities also evolve like solitary spectral patterns which remain conserved throughout the spatiotemporal scales of the fluctuation dynamics. Astrophysical and space environments significant to our results are briefly highlighted.

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

NASA Astrophysics Data System (ADS)

Saikhanov, M. B.

2017-04-01

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

Local stability condition of the equilibrium of an oligopoly market with bounded rationality adjustment

NASA Astrophysics Data System (ADS)

Ibrahim, Adyda; Saaban, Azizan; Zaibidi, Nerda Zura

2017-11-01

This paper considers an n-firm oligopoly market where each firm produces a single homogenous product under a constant unit cost. Nonlinearity is introduced into the model of this oligopoly market by assuming the market has an isoelastic demand function. Furthermore, instead of the usual assumption of perfectly rational firms, they are assumed to be boundedly rational in adjusting their outputs at each period. The equilibrium of this n discrete dimensional system is obtained and its local stability is calculated.

Metal-organic complexes in geochemical processes: Estimation of standard partial molal thermodynamic properties of aqueous complexes between metal cations and monovalent organic acid ligands at high pressures and temperatures

NASA Astrophysics Data System (ADS)

Shock, Everetr L.; Koretsky, Carla M.

1995-04-01

Regression of standard state equilibrium constants with the revised Helgeson-Kirkham-Flowers (HKF) equation of state allows evaluation of standard partial molal entropies ( overlineSo) of aqueous metal-organic complexes involving monovalent organic acid ligands. These values of overlineSo provide the basis for correlations that can be used, together with correlation algorithms among standard partial molal properties of aqueous complexes and equation-of-state parameters, to estimate thermodynamic properties including equilibrium constants for complexes between aqueous metals and several monovalent organic acid ligands at the elevated pressures and temperatures of many geochemical processes which involve aqueous solutions. Data, parameters, and estimates are given for 270 formate, propanoate, n-butanoate, n-pentanoate, glycolate, lactate, glycinate, and alanate complexes, and a consistent algorithm is provided for making other estimates. Standard partial molal entropies of association ( Δ -Sro) for metal-monovalent organic acid ligand complexes fall into at least two groups dependent upon the type of functional groups present in the ligand. It is shown that isothermal correlations among equilibrium constants for complex formation are consistent with one another and with similar correlations for inorganic metal-ligand complexes. Additional correlations allow estimates of standard partial molal Gibbs free energies of association at 25°C and 1 bar which can be used in cases where no experimentally derived values are available.

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…

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

NASA Technical Reports Server (NTRS)

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

1992-01-01

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

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

NASA Astrophysics Data System (ADS)

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

1992-12-01

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

Steady State Transportation Cooling in Porous Media Under Local, Non-Thermal Equilibrium Fluid Flow

NASA Technical Reports Server (NTRS)

Rodriquez, Alvaro Che

2002-01-01

An analytical solution to the steady-state fluid temperature for 1-D (one dimensional) transpiration cooling has been derived. Transpiration cooling has potential use in the aerospace industry for protection against high heating environments for re-entry vehicles. Literature for analytical treatments of transpiration cooling has been largely confined to the assumption of thermal equilibrium between the porous matrix and fluid. In the present analysis, the fundamental fluid and matrix equations are coupled through a volumetric heat transfer coefficient and investigated in non-thermal equilibrium. The effects of varying the thermal conductivity of the solid matrix and the heat transfer coefficient are investigated. The results are also compared to existing experimental data.

An alternative extragradient projection method for quasi-equilibrium problems.

PubMed

Chen, Haibin; Wang, Yiju; Xu, Yi

2018-01-01

For the quasi-equilibrium problem where the players' costs and their strategies both depend on the rival's decisions, an alternative extragradient projection method for solving it is designed. Different from the classical extragradient projection method whose generated sequence has the contraction property with respect to the solution set, the newly designed method possesses an expansion property with respect to a given initial point. The global convergence of the method is established under the assumptions of pseudomonotonicity of the equilibrium function and of continuity of the underlying multi-valued mapping. Furthermore, we show that the generated sequence converges to the nearest point in the solution set to the initial point. Numerical experiments show the efficiency of the method.

Partially Identified Treatment Effects for Generalizability

ERIC Educational Resources Information Center

Chan, Wendy

2017-01-01

Recent methods to improve generalizations from nonrandom samples typically invoke assumptions such as the strong ignorability of sample selection, which is challenging to meet in practice. Although researchers acknowledge the difficulty in meeting this assumption, point estimates are still provided and used without considering alternative…

Convergence Theory for Partial Images and Revision of the Definition of Total Images.

ERIC Educational Resources Information Center

Findeisen, Peter

1979-01-01

Guttman's assumption underlying his definition of "total images" is rejected. Partial images are not generally convergent everywhere. Even divergence everywhere is shown to be possible. The convergence type always found on partial images is convergence in quadratic mean; hence, total images are redefined as quadratic mean-limits.…

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.

ESTIMATION OF FREE HYDROCARBON VOLUME FROM FLUID LEVELS IN MONITORING WELLS

EPA Science Inventory

Under the assumption of local vertical equilibrium, fluid pressure distributions specified from well fluid levels in monitoring wells may be used to predict water and hydrocarbon saturation profiles given expressions for air-water-hydrocarbon saturation-pressure relations. Verti...

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

USGS Publications Warehouse

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

2012-01-01

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

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

USGS Publications Warehouse

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

2012-01-01

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

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.

Transport properties at fluids interfaces: a molecular study for a macroscopic modelling

NASA Astrophysics Data System (ADS)

Russo, Antonio; Morciano, Matteo; Sibley, David N.; Nold, Andreas; Goddard, Benjamin D.; Asinari, Pietro; Kalliadasis, Serafim

2017-11-01

Rapid developments in the field of micro- and nano-fluidics require detailed analysis of the properties of matter at the molecular level. But despite numerous works in the literature, appropriate macroscopic relations able to integrate a microscopic description of fluid and soft matter properties at liquid-vapour and multi-fluid interfaces are missing. As a consequence, studies on interfacial phenomena and micro-device designs often rely on oversimplified assumptions, e.g. that the viscosities can be considered constant across interfaces. In our work, we present non-equilibrium MD simulations to scrutinise efficiently and systematically, through the tools of statistical mechanics, the anisotropic properties of fluids, namely density variations, stress tensor, and shear viscosity, at the fluid interfaces between liquid and vapour and between two partially miscible fluids. Our analysis has led to the formulation of a general relation between shear viscosity and density variations validated for a wide spectrum of interfacial fluid problems. In addition, it provides a rational description of other interfacial quantities of interest, including surface tension and its origins, and more generally, it offers valuable insight of molecular transport phenomena at interfaces.

The natural aging of austenitic stainless steels irradiated with fast neutrons

NASA Astrophysics Data System (ADS)

Rofman, O. V.; Maksimkin, O. P.; Tsay, K. V.; Koyanbayev, Ye. T.; Short, M. P.

2018-02-01

Much of today's research in nuclear materials relies heavily on archived, historical specimens, as neutron irradiation facilities become ever more scarce. These materials are subject to many processes of stress- and irradiation-induced microstructural evolution, including those during and after irradiation. The latter of these, referring to specimens "naturally aged" in ambient laboratory conditions, receives far less attention. The long and slow set of rare defect migration and interaction events during natural aging can significantly change material properties over decadal timescales. This paper presents the results of natural aging carried out over 15 years on austenitic stainless steels from a BN-350 fast breeder reactor, each with its own irradiation, stress state, and natural aging history. Natural aging is shown to significantly reduce hardness in these steels by 10-25% and partially alleviate stress-induced hardening over this timescale, showing that materials evolve back towards equilibrium even at such a low temperature. The results in this study have significant implications to any nuclear materials research program which uses historical specimens from previous irradiations, challenging the commonly held assumption that materials "on the shelf" do not evolve.

A Model for Siderophile Element Distribution in Planetary Differentiation

NASA Technical Reports Server (NTRS)

Humayun, M.; Rushmer, T.; Rankenburg, K.; Brandon, A. D.

2005-01-01

Planetary differentiation begins with partial melting of small planetesimals. At low degrees of partial melting, a sulfur-rich liquid segregates by physical mechanisms including deformation-assisted porous flow. Experimental studies of the physical mechanisms by which Fe-S melts segregate from the silicate matrix of a molten H chondrite are part of a companion paper. Geochemical studies of these experimental products revealed that metallic liquids were in equilibrium with residual metal in the H chondrite matrix. This contribution explores the geochemical signatures produced by early stages of core formation. Particularly, low-degree partial melt segregation of Fe-S liquids leaves residual metal in the silicate matrix. Some achondrites appear to be residues of partial melting, e.g., ureilites, which are known to contain metal. The metal in these achondrites may show a distinct elemental signature. To quantify the effect of sulfur on siderophile element contents of residual metal we have developed a model based on recent parametrizations of equilibrium solid metal-liquid metal partitioning experiments.

Linkage Disequilibrium in a Finite Population That Is Partially Selfing

PubMed Central

Golding, G. B.; Strobeck, C.

1980-01-01

The linkage disequilibrium expected in a finite, partially selfing population is analyzed, assuming the infinite allele model. Formulas for the expected sum of squares of the linkage disequilibria and the squared standard linkage disequilibrium are derived from the equilibrium values of sixteen inbreeding coefficients required to describe the behavior of the system. These formulas are identical to those obtained with random mating if the effective population size Ne = (1-½S)N and the effective recombination value re = (1-S)r/(1-½S), where S is the proportion of selfing, are substituted for the population size and the recombination value. Therefore, the effect of partial selfing at equilibrium is to reduce the population size by a factor 1-½S and the recombination value by a factor (1-S)/(1-½S). PMID:17249017

An Extension of the Partial Credit Model with an Application to the Measurement of Change.

ERIC Educational Resources Information Center

Fischer, Gerhard H.; Ponocny, Ivo

1994-01-01

An extension to the partial credit model, the linear partial credit model, is considered under the assumption of a certain linear decomposition of the item x category parameters into basic parameters. A conditional maximum likelihood algorithm for estimating basic parameters is presented and illustrated with simulation and an empirical study. (SLD)

Stability of equilibrium points in intraguild predation model with disease with SI model

NASA Astrophysics Data System (ADS)

Hassan, Aimi Nuraida binti Ali; Bujang, Noriham binti; Mahdi, Ahmad Faisal Bin

2017-04-01

Intraguild Predation (IGP) is classified as killing and eating among potential competitors. Intraguild Predation is a universal interaction, differing from competition or predation. Lotka Volterra competition model and Intraguild predation model has been analyze. The assumption for this model is no any immigration or migration involves. This paper is only considered IGP model for susceptible and infective (SI) only. The analysis of stability of the equilibrium points of Intraguild Predation Models with disease using Routh Hurwitz criteria will be illustrated using some numerical example.

Kinetic limitations on tracer partitioning in ganglia dominated source zones.

PubMed

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

2011-11-01

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

Modeling Misbehavior in Cooperative Diversity: A Dynamic Game Approach

NASA Astrophysics Data System (ADS)

Dehnie, Sintayehu; Memon, Nasir

2009-12-01

Cooperative diversity protocols are designed with the assumption that terminals always help each other in a socially efficient manner. This assumption may not be valid in commercial wireless networks where terminals may misbehave for selfish or malicious intentions. The presence of misbehaving terminals creates a social-dilemma where terminals exhibit uncertainty about the cooperative behavior of other terminals in the network. Cooperation in social-dilemma is characterized by a suboptimal Nash equilibrium where wireless terminals opt out of cooperation. Hence, without establishing a mechanism to detect and mitigate effects of misbehavior, it is difficult to maintain a socially optimal cooperation. In this paper, we first examine effects of misbehavior assuming static game model and show that cooperation under existing cooperative protocols is characterized by a noncooperative Nash equilibrium. Using evolutionary game dynamics we show that a small number of mutants can successfully invade a population of cooperators, which indicates that misbehavior is an evolutionary stable strategy (ESS). Our main goal is to design a mechanism that would enable wireless terminals to select reliable partners in the presence of uncertainty. To this end, we formulate cooperative diversity as a dynamic game with incomplete information. We show that the proposed dynamic game formulation satisfied the conditions for the existence of perfect Bayesian equilibrium.

Climate system properties determining the social cost of carbon

NASA Astrophysics Data System (ADS)

Otto, Alexander; Todd, Benjamin J.; Bowerman, Niel; Frame, David J.; Allen, Myles R.

2013-06-01

The choice of an appropriate scientific target to guide global mitigation efforts is complicated by uncertainties in the temperature response to greenhouse gas emissions. Much climate policy discourse has been based on the equilibrium global mean temperature increase following a concentration stabilization scenario. This is determined by the equilibrium climate sensitivity (ECS) which, in many studies, shows persistent, fat-tailed uncertainty. However, for many purposes, the equilibrium response is less relevant than the transient response. Here, we show that one prominent policy variable, the social cost of carbon (SCC), is generally better constrained by the transient climate response (TCR) than by the ECS. Simple analytic expressions show the SCC to be directly proportional to the TCR under idealized assumptions when the rate at which we discount future damage equals 2.8%. Using ensemble simulations of a simple climate model we find that knowing the true value of the TCR can reduce the relative uncertainty in the SCC substantially more, up to a factor of 3, than knowing the ECS under typical discounting assumptions. We conclude that the TCR, which is better constrained by observations, less subject to fat-tailed uncertainty and more directly related to the SCC, is generally preferable to the ECS as a single proxy for the climate response in SCC calculations.

Improved resolution of single channel dwell times reveals mechanisms of binding, priming, and gating in muscle AChR

PubMed Central

Mukhtasimova, Nuriya; daCosta, Corrie J.B.

2016-01-01

The acetylcholine receptor (AChR) from vertebrate skeletal muscle initiates voluntary movement, and its kinetics of activation are crucial for maintaining the safety margin for neuromuscular transmission. Furthermore, the kinetic mechanism of the muscle AChR serves as an archetype for understanding activation mechanisms of related receptors from the Cys-loop superfamily. Here we record currents through single muscle AChR channels with improved temporal resolution approaching half an order of magnitude over our previous best. A range of concentrations of full and partial agonists are used to elicit currents from human wild-type and gain-of-function mutant AChRs. For each agonist–receptor combination, rate constants are estimated from maximum likelihood analysis using a kinetic scheme comprised of agonist binding, priming, and channel gating steps. The kinetic scheme and rate constants are tested by stochastic simulation, followed by incorporation of the experimental step response, sampling rate, background noise, and filter bandwidth. Analyses of the simulated data confirm all rate constants except those for channel gating, which are overestimated because of the established effect of noise on the briefest dwell times. Estimates of the gating rate constants were obtained through iterative simulation followed by kinetic fitting. The results reveal that the agonist association rate constants are independent of agonist occupancy but depend on receptor state, whereas those for agonist dissociation depend on occupancy but not on state. The priming rate and equilibrium constants increase with successive agonist occupancy, and for a full agonist, the forward rate constant increases more than the equilibrium constant; for a partial agonist, the forward rate and equilibrium constants increase equally. The gating rate and equilibrium constants also increase with successive agonist occupancy, but unlike priming, the equilibrium constants increase more than the forward rate constants. As observed for a full and a partial agonist, the gain-of-function mutation affects the relationship between rate and equilibrium constants for priming but not for channel gating. Thus, resolving brief single channel currents distinguishes priming from gating steps and reveals how the corresponding rate and equilibrium constants depend on agonist occupancy. PMID:27353445

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

NASA Technical Reports Server (NTRS)

Donn, B.

1978-01-01

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

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.)

MODELING MULTICOMPONENT ORGANIC CHEMICAL TRANSPORT IN THREE-FLUID-PHASE POROUS MEDIA

EPA Science Inventory

A two dimensional finite-element model was developed to predict coupled transient flow and multicomponent transport of organic chemicals which can partition between NAPL, water, gas and solid phases in porous media under the assumption of local chemical equilibrium. as-phase pres...

A defect model for UO2+x based on electrical conductivity and deviation from stoichiometry measurements

NASA Astrophysics Data System (ADS)

Garcia, Philippe; Pizzi, Elisabetta; Dorado, Boris; Andersson, David; Crocombette, Jean-Paul; Martial, Chantal; Baldinozzi, Guido; Siméone, David; Maillard, Serge; Martin, Guillaume

2017-10-01

Electrical conductivity of UO2+x shows a strong dependence upon oxygen partial pressure and temperature which may be interpreted in terms of prevailing point defects. A simulation of this property along with deviation from stoichiometry is carried out based on a model that takes into account the presence of impurities, oxygen interstitials, oxygen vacancies, holes, electrons and clusters of oxygen atoms. The equilibrium constants for each defect reaction are determined to reproduce the experimental data. An estimate of defect concentrations and their dependence upon oxygen partial pressure can then be determined. The simulations carried out for 8 different temperatures (973-1673 K) over a wide range of oxygen partial pressures are discussed and resulting defect equilibrium constants are plotted in an Arrhenius diagram. This provides an estimate of defect formation energies which may further be compared to other experimental data or ab-initio and empirical potential calculations.

Can species distribution models really predict the expansion of invasive species?

PubMed

Barbet-Massin, Morgane; Rome, Quentin; Villemant, Claire; Courchamp, Franck

2018-01-01

Predictive studies are of paramount importance for biological invasions, one of the biggest threats for biodiversity. To help and better prioritize management strategies, species distribution models (SDMs) are often used to predict the potential invasive range of introduced species. Yet, SDMs have been regularly criticized, due to several strong limitations, such as violating the equilibrium assumption during the invasion process. Unfortunately, validation studies-with independent data-are too scarce to assess the predictive accuracy of SDMs in invasion biology. Yet, biological invasions allow to test SDMs usefulness, by retrospectively assessing whether they would have accurately predicted the latest ranges of invasion. Here, we assess the predictive accuracy of SDMs in predicting the expansion of invasive species. We used temporal occurrence data for the Asian hornet Vespa velutina nigrithorax, a species native to China that is invading Europe with a very fast rate. Specifically, we compared occurrence data from the last stage of invasion (independent validation points) to the climate suitability distribution predicted from models calibrated with data from the early stage of invasion. Despite the invasive species not being at equilibrium yet, the predicted climate suitability of validation points was high. SDMs can thus adequately predict the spread of V. v. nigrithorax, which appears to be-at least partially-climatically driven. In the case of V. v. nigrithorax, SDMs predictive accuracy was slightly but significantly better when models were calibrated with invasive data only, excluding native data. Although more validation studies for other invasion cases are needed to generalize our results, our findings are an important step towards validating the use of SDMs in invasion biology.

Association of a Model Transmembrane Peptide Containing Gly in a Heptad Sequence Motif

PubMed Central

Lear, James D.; Stouffer, Amanda L.; Gratkowski, Holly; Nanda, Vikas; DeGrado, William F.

2004-01-01

A peptide containing glycine at a and d positions of a heptad motif was synthesized to investigate the possibility that membrane-soluble peptides with a Gly-based, left-handed helical packing motif would associate. Based on analytical ultracentrifugation in C14-betaine detergent micelles, the peptide did associate in a monomer-dimer equilibrium, although the association constant was significantly less than that reported for the right-handed dimer of the glycophorin A transmembrane peptide in similar detergents. Fluorescence resonance energy transfer (FRET) experiments conducted on peptides labeled at their N-termini with either tetramethylrhodamine (TMR) or 7-nitrobenz-2-oxa-1,3-diazole (NBD) also indicated association. However, analysis of the FRET data using the usual assumption of complete quenching for NBD-TMR pairs in the dimer could not be quantitatively reconciled with the analytical ultracentrifugation-measured dimerization constant. This led us to develop a general treatment for the association of helices to either parallel or antiparallel structures of any aggregation state. Applying this treatment to the FRET data, constraining the dimerization constant to be within experimental uncertainty of that measured by analytical ultracentrifugation, we found the data could be well described by a monomer-dimer equilibrium with only partial quenching of the dimer, suggesting that the helices are most probably antiparallel. These results also suggest that a left-handed Gly heptad repeat motif can drive membrane helix association, but the affinity is likely to be less strong than the previously reported right-handed motif described for glycophorin A. PMID:15315956

An effective medium approach to predict the apparent contact angle of drops on super-hydrophobic randomly rough surfaces.

PubMed

Bottiglione, F; Carbone, G

2015-01-14

The apparent contact angle of large 2D drops with randomly rough self-affine profiles is numerically investigated. The numerical approach is based upon the assumption of large separation of length scales, i.e. it is assumed that the roughness length scales are much smaller than the drop size, thus making it possible to treat the problem through a mean-field like approach relying on the large-separation of scales. The apparent contact angle at equilibrium is calculated in all wetting regimes from full wetting (Wenzel state) to partial wetting (Cassie state). It was found that for very large values of the roughness Wenzel parameter (r(W) > -1/ cos θ(Y), where θ(Y) is the Young's contact angle), the interface approaches the perfect non-wetting condition and the apparent contact angle is almost equal to 180°. The results are compared with the case of roughness on one single scale (sinusoidal surface) and it is found that, given the same value of the Wenzel roughness parameter rW, the apparent contact angle is much larger for the case of a randomly rough surface, proving that the multi-scale character of randomly rough surfaces is a key factor to enhance superhydrophobicity. Moreover, it is shown that for millimetre-sized drops, the actual drop pressure at static equilibrium weakly affects the wetting regime, which instead seems to be dominated by the roughness parameter. For this reason a methodology to estimate the apparent contact angle is proposed, which relies only upon the micro-scale properties of the rough surface.

Direct structural evidence of protein redox regulation obtained by in-cell NMR.

PubMed

Mercatelli, Eleonora; Barbieri, Letizia; Luchinat, Enrico; Banci, Lucia

2016-02-01

The redox properties of cellular environments are critical to many functional processes, and are strictly controlled in all living organisms. The glutathione-glutathione disulfide (GSH-GSSG) couple is the most abundant intracellular redox couple. A GSH redox potential can be calculated for each cellular compartment, which reflects the redox properties of that environment. This redox potential is often used to predict the redox state of a disulfide-containing protein, based on thermodynamic considerations. However, thiol-disulfide exchange reactions are often catalyzed by specific partners, and the distribution of the redox states of a protein may not correspond to the thermodynamic equilibrium with the GSH pool. Ideally, the protein redox state should be measured directly, bypassing the need to extrapolate from the GSH. Here, by in-cell NMR, we directly observe the redox state of three human proteins, Cox17, Mia40 and SOD1, in the cytoplasm of human and bacterial cells. We compare the observed distributions of redox states with those predicted by the GSH redox potential, and our results partially agree with the predictions. Discrepancies likely arise from the fact that the redox state of SOD1 is controlled by a specific partner, its copper chaperone (CCS), in a pathway which is not linked to the GSH redox potential. In principle, in-cell NMR allows determining whether redox proteins are at the equilibrium with GSH, or they are kinetically regulated. Such approach does not need assumptions on the redox potential of the environment, and provides a way to characterize each redox-regulating pathway separately. Copyright © 2015 Elsevier B.V. All rights reserved.

The early bird gets the shrimp: Confronting assumptions of isotopic equilibrium and homogeneity in a wild bird population

USGS Publications Warehouse

Wunder, Michael B.; Jehl, Joseph R.; Stricker, Craig A.

2012-01-01

1. Because stable isotope distributions in organic material vary systematically across energy gradients that exist in ecosystems, community and population structures, and in individual physiological systems, isotope values in animal tissues have helped address a broad range of questions in animal ecology. It follows that every tissue sample provides an isotopic profile that can be used to study dietary or movement histories of individual animals. Interpretations of these profiles depend on the assumption that metabolic pools are isotopically well mixed and in equilibrium with dietary resources prior to tissue synthesis, and they extend to the population level by assuming isotope profiles are identically distributed for animals using the same proximal dietary resource. As these assumptions are never fully met, studying structure in the variance of tissue isotope values from wild populations is informative. 2. We studied variation in δ13C, δ15N, δ2H and δ18O data for feathers from a population of eared grebes (Podiceps nigricollis) that migrate to Great Salt Lake each fall to moult feathers. During this time, they cannot fly and feed almost exclusively on superabundant brine shrimp (Artemia franciscana). The ecological simplicity of this situation minimized the usual spatial and trophic complexities often present in natural studies of feather isotope values. 3. Ranges and variances of isotope values for the feathers were larger than those from previously published studies that report feather isotopic variance, but they were bimodally distributed in all isotope dimensions. Isotope values for proximal dietary resources and local surface water show that some of the feathers we assumed to have been grown locally must have been grown before birds reached isotopic equilibrium with local diet or immediately prior to arrival at Great Salt Lake. 4. Our study provides novel insights about resource use strategies in eared grebes during migration. More generally, it demonstrates the utility of studying variance structures and questioning assumptions implicit in the interpretation of stable isotope data from wild animals.

Equivalent air depth: fact or fiction.

PubMed

Berghage, T E; McCraken, T M

1979-12-01

In mixed-gas diving theory, the equivalent air depth (EAD) concept suggests that oxygen does not contribute to the total tissue gas tension and can therefore be disregarded in calculations of the decompression process. The validity of this assumption has been experimentally tested by exposing 365 rats to various partial pressures of oxygen for various lengths of time. If the EAD assumption is correct, under a constant exposure pressure each incremental change in the oxygen partial pressure would produce a corresponding incremental change in pressure reduction tolerance. Results of this study suggest that the EAD concept does not adequately describe the decompression advantages obtained from breathing elevated oxygen partial pressures. The authors suggest that the effects of breathing oxygen vary in a nonlinear fashion across the range from anoxia to oxygen toxicity, and that a simple inert gas replacement concept is no longer tenable.

Putting A Human Face on Equilibrium

NASA Astrophysics Data System (ADS)

Glickstein, Neil

2005-03-01

A short biography of chemist Fritz Haber is used to personalize the abstract concepts of equilibrium chemistry for high school students in an introductory course. In addition to giving the Haber Bosch process an historic, an economic, and a scientific background the reading and subsequent discussion allows students for whom the human perspective is of paramount importance a chance to investigate the irony of balance or equilibrium in Haber's life story. Since the inclusion of the Haber biography, performance in the laboratory and on examinations for those students who are usually only partially engaged has dramatically improved.

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

Efficiency of muscle contraction. The chemimechanic equilibrium

NASA Astrophysics Data System (ADS)

Becker, E. W.

1991-10-01

Although muscle contraction is one of the principal themes of biological research, the exact mechanism whereby the chemical free energy of ATP hydrolysis is converted into mechanical work remains elusive. The high thermodynamic efficiency of the process, above all, is difficult to explain on the basis of present theories. A model of the elementary effect in muscle contraction is proposed which aims at high thermodynamic efficiency based on an approximate equilibrium between chemical and mechanical forces throughout the transfer of free energy. The experimental results described in the literature support the assumption that chemimechanic equilibrium is approximated by a free energy transfer system based on the binding of divalent metal ions to the myosin light chains. Muscle contraction demonstrated without light chains is expected to proceed with a considerably lower efficiency. Free energy transfer systems based on the binding of ions to proteins seem to be widespread in the cell. By establishing an approximate chemimechanic equilibrium, they could facilitate biological reactions considerably and save large amounts of free energy. The concept of chemimechanic equilibrium is seen as a supplementation to the concept of chemiosmotic equilibrium introduced for the membrane transport by P. Mitchell.

Partial stabilisation of non-homogeneous bilinear systems

NASA Astrophysics Data System (ADS)

Hamidi, Z.; Ouzahra, M.

2018-06-01

In this work, we study in a Hilbert state space, the partial stabilisation of non-homogeneous bilinear systems using a bounded control. Necessary and sufficient conditions for weak and strong stabilisation are formulated in term of approximate observability like assumptions. Applications to parabolic and hyperbolic equations are presented.

Approaches to the Treatment of Equilibrium Perturbations

NASA Astrophysics Data System (ADS)

Canagaratna, Sebastian G.

2003-10-01

Perturbations from equilibrium are treated in the textbooks by a combination of Le Châtelier's principle, the comparison of the equilibrium constant K with the reaction quotient Q,and the kinetic approach. Each of these methods is briefly reviewed. This is followed by derivations of the variation of the equilibrium value of the extent of reaction, ξeq, with various parameters on which it depends. Near equilibrium this relationship can be represented by a straight line. The equilibrium system can be regarded as moving on this line as the parameter is varied. The slope of the line depends on quantities like enthalpy of reaction, volume of reaction and so forth. The derivation shows that these quantities pertain to the equilibrium system, not the standard state. Also, the derivation makes clear what kind of assumptions underlie our conclusions. The derivation of these relations involves knowledge of thermodynamics that is well within the grasp of junior level physical chemistry students. The conclusions that follow from the derived relations are given as subsidiary rules in the form of the slope of ξeq, with T, p, et cetera. The rules are used to develop a visual way of predicting the direction of shift of a perturbed system. This method can be used to supplement one of the other methods even at the introductory level.

Stochastic game theory: for playing games, not just for doing theory.

PubMed

Goeree, J K; Holt, C A

1999-09-14

Recent theoretical advances have dramatically increased the relevance of game theory for predicting human behavior in interactive situations. By relaxing the classical assumptions of perfect rationality and perfect foresight, we obtain much improved explanations of initial decisions, dynamic patterns of learning and adjustment, and equilibrium steady-state distributions.

Measuring Protein Interactions by Optical Biosensors

PubMed Central

Zhao, Huaying; Boyd, Lisa F.; Schuck, Peter

2017-01-01

This unit gives an introduction to the basic techniques of optical biosensing for measuring equilibrium and kinetics of reversible protein interactions. Emphasis is given to the description of robust approaches that will provide reliable results with few assumptions. How to avoid the most commonly encountered problems and artifacts is also discussed. PMID:28369667

Interpreting equilibrium-conductivity and conductivity-relaxation measurements to establish thermodynamic and transport properties for multiple charged defect conducting ceramics.

PubMed

Zhu, Huayang; Ricote, Sandrine; Coors, W Grover; Kee, Robert J

2015-01-01

A model-based interpretation of measured equilibrium conductivity and conductivity relaxation is developed to establish thermodynamic, transport, and kinetics parameters for multiple charged defect conducting (MCDC) ceramic materials. The present study focuses on 10% yttrium-doped barium zirconate (BZY10). In principle, using the Nernst-Einstein relationship, equilibrium conductivity measurements are sufficient to establish thermodynamic and transport properties. However, in practice it is difficult to establish unique sets of properties using equilibrium conductivity alone. Combining equilibrium and conductivity-relaxation measurements serves to significantly improve the quantitative fidelity of the derived material properties. The models are developed using a Nernst-Planck-Poisson (NPP) formulation, which enables the quantitative representation of conductivity relaxations caused by very large changes in oxygen partial pressure.

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.

Ab initio investigation of the thermodynamics of cation distribution and of the electronic and magnetic structures in the LiMn2O4 spinel

NASA Astrophysics Data System (ADS)

Santos-Carballal, David; Ngoepe, Phuti E.; de Leeuw, Nora H.

2018-02-01

The spinel-structured lithium manganese oxide (LiMn2O4 ) is a material currently used as cathode for secondary lithium-ion batteries, but whose properties are not yet fully understood. Here, we report a computational investigation of the inversion thermodynamics and electronic behavior of LiMn2O4 derived from spin-polarized density functional theory calculations with a Hubbard Hamiltonian and long-range dispersion corrections (DFT+U-D3). Based on the analysis of the configurational free energy, we have elucidated a partially inverse equilibrium cation distribution for the LiMn2O4 spinel. This equilibrium degree of inversion is rationalized in terms of the crystal field stabilization effects and the difference between the size of the cations. We compare the atomic charges with the oxidation numbers for each degree of inversion. We found segregation of the Mn charge once these ions occupy the tetrahedral and octahedral sites of the spinel. We have obtained the atomic projections of the electronic band structure and density of states, showing that the normal LiMn2O4 has half-metallic properties, while the fully inverse spinel is an insulator. This material is in the ferrimagnetic state for the inverse and partially inverse cation arrangement. The optimized lattice and oxygen parameters, as well as the equilibrium degree of inversion, are in agreement with the available experimental data. The partial equilibrium degree of inversion is important in the interpretation of the lithium ion migration and surface properties of the LiMn2O4 spinel.

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Non-equilibrium Properties of a Pumped-Decaying Bose-Condensed Electron–Hole Gas in the BCS–BEC Crossover Region

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

Hanai, R.; Littlewood, P. B.; Ohashi, Y.

2016-03-01

We theoretically investigate a Bose-condensed exciton gas out of equilibrium. Within the framework of the combined BCS-Leggett strong-coupling theory with the non-equilibrium Keldysh formalism, we show how the Bose-Einstein condensation (BEC) of excitons is suppressed to eventually disappear, when the system is in the non-equilibrium steady state. The supply of electrons and holes from the bath is shown to induce quasi-particle excitations, leading to the partial occupation of the upper branch of Bogoliubov single-particle excitation spectrum. We also discuss how this quasi-particle induction is related to the suppression of exciton BEC, as well as the stability of the steady state.

Solving nonlinear equilibrium equations of deformable systems by method of embedded polygons

NASA Astrophysics Data System (ADS)

Razdolsky, A. G.

2017-09-01

Solving of nonlinear algebraic equations is an obligatory stage of studying the equilibrium paths of nonlinear deformable systems. The iterative method for solving a system of nonlinear algebraic equations stated in an explicit or implicit form is developed in the present work. The method consists of constructing a sequence of polygons in Euclidean space that converge into a single point that displays the solution of the system. Polygon vertices are determined on the assumption that individual equations of the system are independent from each other and each of them is a function of only one variable. Initial positions of vertices for each subsequent polygon are specified at the midpoints of certain straight segments determined at the previous iteration. The present algorithm is applied for analytical investigation of the behavior of biaxially compressed nonlinear-elastic beam-column with an open thin-walled cross-section. Numerical examples are made for the I-beam-column on the assumption that its material follows a bilinear stress-strain diagram. A computer program based on the shooting method is developed for solving the problem. The method is reduced to numerical integration of a system of differential equations and to the solution of a system of nonlinear algebraic equations between the boundary values of displacements at the ends of the beam-column. A stress distribution at the beam-column cross-sections is determined by subdividing the cross-section area into many small cells. The equilibrium path for the twisting angle and the lateral displacements tend to the stationary point when the load is increased. Configuration of the path curves reveals that the ultimate load is reached shortly once the maximal normal stresses at the beam-column fall outside the limit of the elastic region. The beam-column has a unique equilibrium state for each value of the load, that is, there are no equilibrium states once the maximum load is reached.

Impact of Violation of the Missing-at-Random Assumption on Full-Information Maximum Likelihood Method in Multidimensional Adaptive Testing

ERIC Educational Resources Information Center

Han, Kyung T.; Guo, Fanmin

2014-01-01

The full-information maximum likelihood (FIML) method makes it possible to estimate and analyze structural equation models (SEM) even when data are partially missing, enabling incomplete data to contribute to model estimation. The cornerstone of FIML is the missing-at-random (MAR) assumption. In (unidimensional) computerized adaptive testing…

An evaluation of complementary relationship assumptions

NASA Astrophysics Data System (ADS)

Pettijohn, J. C.; Salvucci, G. D.

2004-12-01

Complementary relationship (CR) models, based on Bouchet's (1963) somewhat heuristic CR hypothesis, are advantageous in their sole reliance on readily available climatological data. While Bouchet's CR hypothesis requires a number of questionable assumptions, CR models have been evaluated on variable time and length scales with relative success. Bouchet's hypothesis is grounded on the assumption that a change in potential evapotranspiration (Ep}) is equal and opposite in sign to a change in actual evapotranspiration (Ea), i.e., -dEp / dEa = 1. In his mathematical rationalization of the CR, Morton (1965) similarly assumes that a change in potential sensible heat flux (Hp) is equal and opposite in sign to a change in actual sensible heat flux (Ha), i.e., -dHp / dHa = 1. CR models have maintained these assumptions while focusing on defining Ep and equilibrium evapotranspiration (Epo). We question Bouchet and Morton's aforementioned assumptions by revisiting CR derivation in light of a proposed variable, φ = -dEp/dEa. We evaluate φ in a simplified Monin Obukhov surface similarity framework and demonstrate how previous error in the application of CR models may be explained in part by previous assumptions that φ =1. Finally, we discuss the various time and length scales to which φ may be evaluated.

Surface-dependent chemical equilibrium constants and capacitances for bare and 3-cyanopropyldimethylchlorosilane coated silica nanochannels.

PubMed

Andersen, Mathias Bækbo; Frey, Jared; Pennathur, Sumita; Bruus, Henrik

2011-01-01

We present a combined theoretical and experimental analysis of the solid-liquid interface of fused-silica nanofabricated channels with and without a hydrophilic 3-cyanopropyldimethylchlorosilane (cyanosilane) coating. We develop a model that relaxes the assumption that the surface parameters C(1), C(2), and pK(+) are constant and independent of surface composition. Our theoretical model consists of three parts: (i) a chemical equilibrium model of the bare or coated wall, (ii) a chemical equilibrium model of the buffered bulk electrolyte, and (iii) a self-consistent Gouy-Chapman-Stern triple-layer model of the electrochemical double layer coupling these two equilibrium models. To validate our model, we used both pH-sensitive dye-based capillary filling experiments as well as electro-osmotic current-monitoring measurements. Using our model we predict the dependence of ζ potential, surface charge density, and capillary filling length ratio on ionic strength for different surface compositions, which can be difficult to achieve otherwise. Copyright © 2010 Elsevier Inc. All rights reserved.

Bus-based park-and-ride system: a stochastic model on multimodal network with congestion pricing schemes

NASA Astrophysics Data System (ADS)

Liu, Zhiyuan; Meng, Qiang

2014-05-01

This paper focuses on modelling the network flow equilibrium problem on a multimodal transport network with bus-based park-and-ride (P&R) system and congestion pricing charges. The multimodal network has three travel modes: auto mode, transit mode and P&R mode. A continuously distributed value-of-time is assumed to convert toll charges and transit fares to time unit, and the users' route choice behaviour is assumed to follow the probit-based stochastic user equilibrium principle with elastic demand. These two assumptions have caused randomness to the users' generalised travel times on the multimodal network. A comprehensive network framework is first defined for the flow equilibrium problem with consideration of interactions between auto flows and transit (bus) flows. Then, a fixed-point model with unique solution is proposed for the equilibrium flows, which can be solved by a convergent cost averaging method. Finally, the proposed methodology is tested by a network example.

Improving estimates of subsurface gas transport in unsaturated fractured media using experimental Xe diffusion data and numerical methods

NASA Astrophysics Data System (ADS)

Ortiz, J. P.; Ortega, A. D.; Harp, D. R.; Boukhalfa, H.; Stauffer, P. H.

2017-12-01

Gas transport in unsaturated fractured media plays an important role in a variety of applications, including detection of underground nuclear explosions, transport from volatile contaminant plumes, shallow CO2 leakage from carbon sequestration sites, and methane leaks from hydraulic fracturing operations. Gas breakthrough times are highly sensitive to uncertainties associated with a variety of hydrogeologic parameters, including: rock type, fracture aperture, matrix permeability, porosity, and saturation. Furthermore, a couple simplifying assumptions are typically employed when representing fracture flow and transport. Aqueous phase transport is typically considered insignificant compared to gas phase transport in unsaturated fracture flow regimes, and an assumption of instantaneous dissolution/volatilization of radionuclide gas is commonly used to reduce computational expense. We conduct this research using a twofold approach that combines laboratory gas experimentation and numerical modeling to verify and refine these simplifying assumptions in our current models of gas transport. Using a gas diffusion cell, we are able to measure air pressure transmission through fractured tuff core samples while also measuring Xe gas breakthrough measured using a mass spectrometer. We can thus create synthetic barometric fluctuations akin to those observed in field tests and measure the associated gas flow through the fracture and matrix pore space for varying degrees of fluid saturation. We then attempt to reproduce the experimental results using numerical models in PLFOTRAN and FEHM codes to better understand the importance of different parameters and assumptions on gas transport. Our numerical approaches represent both single-phase gas flow with immobile water, as well as full multi-phase transport in order to test the validity of assuming immobile pore water. Our approaches also include the ability to simulate the reaction equilibrium kinetics of dissolution/volatilization in order to identify when the assumption of instantaneous equilibrium is reasonable. These efforts will aid us in our application of such models to larger, field-scale tests and improve our ability to predict gas breakthrough times.

The Dynamics of the Law of Effect: A Comparison of Models

ERIC Educational Resources Information Center

Navakatikyan, Michael A.; Davison, Michael

2010-01-01

Dynamical models based on three steady-state equations for the law of effect were constructed under the assumption that behavior changes in proportion to the difference between current behavior and the equilibrium implied by current reinforcer rates. A comparison of dynamical models showed that a model based on Navakatikyan's (2007) two-component…

Solubility and Thermodynamics: An Introductory Experiment

NASA Astrophysics Data System (ADS)

Silberman, Robert G.

1996-05-01

This article describes a laboratory experiment suitable for high school or freshman chemistry students in which the solubility of potassium nitrate is determined at several different temperatures. The data collected is used to calculate the equilibrium constant, delta G, delta H, and delta S for dissolution reaction. The simplifying assumptions are noted in the article.

New Wine in Old Flasks: A New Solution of the Clapeyron Equation

ERIC Educational Resources Information Center

Shilo, Doron; Ghez, Richard

2008-01-01

The coexisting equilibrium states between single-component gas and condensed phases (liquid or solid) are often calculated by assuming that the condensed phase's molar volume is negligible in comparison with the gas's. Here, we present an analytic solution of Clapeyron's equation when this assumption is relaxed. It differs substantially from…

Determining the size of a complete disturbance landscape: multi-scale, continental analysis of forest change

Treesearch

Brian Buma; Jennifer K Costanza; Kurt Riitters

2017-01-01

The scale of investigation for disturbanceinfluenced processes plays a critical role in theoretical assumptions about stability, variance, and equilibrium, as well as conservation reserve and long-term monitoring program design. Critical consideration of scale is required for robust planning designs, especially when anticipating future disturbances whose exact...

Rumor spreading model with the different attitudes towards rumors

NASA Astrophysics Data System (ADS)

Hu, Yuhan; Pan, Qiuhui; Hou, Wenbing; He, Mingfeng

2018-07-01

Rumor spreading has a profound influence on people's well-being and social stability. There are many factors influencing rumor spreading. In this paper, we recommended an assumption that among the common mass there are three attitudes towards rumors: to like rumor spreading, to dislike rumor spreading, and to be hesitant (or neutral) to rumor spreading. Based on such an assumption, a Susceptible-Hesitating-Affected-Resistant(SHAR) model is established, which considered individuals' different attitudes towards rumor spreading. We also analyzed the local and global stability of rumor-free equilibrium and rumor-existence equilibrium, calculated the basic reproduction number of our model. With numerical simulations, we illustrated the effect of parameter changes on rumor spreading, analyzing the parameter sensitivity of the model. The results of the theoretical analysis and numerical simulations illustrated the conclusions of this study. People having different attitudes towards rumors may play different roles in the process of rumor spreading. It was surprising to find, in our research, that people who hesitate to spread rumors have a positive effect on the spread of rumors.

Dynamical influences on thermospheric composition: implications for semi-empirical models

NASA Astrophysics Data System (ADS)

Sutton, E. K.; Solomon, S. C.

2014-12-01

The TIE-GCM was recently augmented to include helium and argon, two approximately inert species that can be used as tracers of dynamics in the thermosphere. The former species is treated as a major species due to its large abundance near the upper boundary. The effects of exospheric transport are also included in order to simulate realistic seasonal and latitudinal helium distributions. The latter species is treated as a classical minor species, imparting absolutely no forces on the background atmosphere. In this study, we examine the interplay of the various dynamical terms - i.e. background circulation, molecular and Eddy diffusion - as they drive departures from the distributions that would be expected under the assumption of diffusive equilibrium. As this has implications on the formulation of all empirical thermospheric models, we use this understanding to address the following questions: (1) how do errors caused by the assumption of diffusive equilibrium manifest within empirical models of the thermosphere? and (2) where and when does an empirical model's output disagree with its underlying datasets due to the inherent limitations of said model's formulation?

The numerical analysis of the rotational theory for the formation of lunar globules

NASA Technical Reports Server (NTRS)

Ross, J.; Bastin, J.; Stewart, K.

1982-01-01

The morphology of lunar globules is studied through the application of a numerical analysis of their rotation in space during cooling. It is assumed that molten rock is shot from the surface of the moon, solidifies in space above the moon and then falls back to the surface. The rotational theory studied makes the following assumptions: the volume of the molten rock does not change during cooling; the angular momentum is conserved; there are no internal motions because of the high viscosity of the molten rock, i.e., in equilibrium the globule is rotating as a rigid body; finally, the kinetic reaction of the globule to the forces is fast relative to the rate of cooling, i.e., the globule reaches equilibrium at constant energy. These assumptions are subjected to numerical analysis yielding good agreement between the actual globule shapes and the numerical results, but leaving some doubt as to the validity of the rotational theory due to the failure to establish the existence of true local minima and an incomplete understanding of the thermokentics.

VALIDITY OF HYDROSTATIC EQUILIBRIUM IN GALAXY CLUSTERS FROM COSMOLOGICAL HYDRODYNAMICAL SIMULATIONS

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

Suto, Daichi; Suto, Yasushi; Kawahara, Hajime

2013-04-10

We examine the validity of the hydrostatic equilibrium (HSE) assumption for galaxy clusters using one of the highest-resolution cosmological hydrodynamical simulations. We define and evaluate several effective mass terms corresponding to the Euler equations of gas dynamics, and quantify the degree of the validity of HSE in terms of the mass estimate. We find that the mass estimated under the HSE assumption (the HSE mass) deviates from the true mass by up to {approx}30%. This level of departure from HSE is consistent with the previous claims, but our physical interpretation is rather different. We demonstrate that the inertial term inmore » the Euler equations makes a negligible contribution to the total mass, and the overall gravity of the cluster is balanced by the thermal gas pressure gradient and the gas acceleration term. Indeed, the deviation from the HSE mass is well explained by the acceleration term at almost all radii. We also clarify the confusion of previous work due to the inappropriate application of the Jeans equations in considering the validity of HSE from the gas dynamics extracted from cosmological hydrodynamical simulations.« less

On a viable first-order formulation of relativistic viscous fluids and its applications to cosmology

NASA Astrophysics Data System (ADS)

Disconzi, Marcelo M.; Kephart, Thomas W.; Scherrer, Robert J.

We consider a first-order formulation of relativistic fluids with bulk viscosity based on a stress-energy tensor introduced by Lichnerowicz. Choosing a barotropic equation-of-state, we show that this theory satisfies basic physical requirements and, under the further assumption of vanishing vorticity, that the equations of motion are causal, both in the case of a fixed background and when the equations are coupled to Einstein's equations. Furthermore, Lichnerowicz's proposal does not fit into the general framework of first-order theories studied by Hiscock and Lindblom, and hence their instability results do not apply. These conclusions apply to the full-fledged nonlinear theory, without any equilibrium or near equilibrium assumptions. Similarities and differences between the approach explored here and other theories of relativistic viscosity, including the Mueller-Israel-Stewart formulation, are addressed. Cosmological models based on the Lichnerowicz stress-energy tensor are studied. As the topic of (relativistic) viscous fluids is also of interest outside the general relativity and cosmology communities, such as, for instance, in applications involving heavy-ion collisions, we make our presentation largely self-contained.

Stability of equations with a distributed delay, monotone production and nonlinear mortality

NASA Astrophysics Data System (ADS)

Berezansky, Leonid; Braverman, Elena

2013-10-01

We consider population dynamics models dN/dt = f(N(tτ)) - d(N(t)) with an increasing fecundity function f and any mortality function d which can be quadratic, as in the logistic equation, or have a different form provided that the equation has at most one positive equilibrium. Here the delay in the production term can be distributed and unbounded. It is demonstrated that the positive equilibrium is globally attractive if it exists, otherwise all positive solutions tend to zero. Moreover, we demonstrate that solutions of the equation are intrinsically non-oscillatory: once the initial function is less/greater than the equilibrium K > 0, so is the solution for any positive time value. The assumptions on f, d and the delay are rather nonrestrictive, and several examples demonstrate that none of them can be omitted.

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.

Stochastic Technology Choice Model for Consequential Life Cycle Assessment.

PubMed

Kätelhön, Arne; Bardow, André; Suh, Sangwon

2016-12-06

Discussions on Consequential Life Cycle Assessment (CLCA) have relied largely on partial or general equilibrium models. Such models are useful for integrating market effects into CLCA, but also have well-recognized limitations such as the poor granularity of the sectoral definition and the assumption of perfect oversight by all economic agents. Building on the Rectangular-Choice-of-Technology (RCOT) model, this study proposes a new modeling approach for CLCA, the Technology Choice Model (TCM). In this approach, the RCOT model is adapted for its use in CLCA and extended to incorporate parameter uncertainties and suboptimal decisions due to market imperfections and information asymmetry in a stochastic setting. In a case study on rice production, we demonstrate that the proposed approach allows modeling of complex production technology mixes and their expected environmental outcomes under uncertainty, at a high level of detail. Incorporating the effect of production constraints, uncertainty, and suboptimal decisions by economic agents significantly affects technology mixes and associated greenhouse gas (GHG) emissions of the system under study. The case study also shows the model's ability to determine both the average and marginal environmental impacts of a product in response to changes in the quantity of final demand.

Extending and expanding the Darwinian synthesis: the role of complex systems dynamics.

PubMed

Weber, Bruce H

2011-03-01

Darwinism is defined here as an evolving research tradition based upon the concepts of natural selection acting upon heritable variation articulated via background assumptions about systems dynamics. Darwin's theory of evolution was developed within a context of the background assumptions of Newtonian systems dynamics. The Modern Evolutionary Synthesis, or neo-Darwinism, successfully joined Darwinian selection and Mendelian genetics by developing population genetics informed by background assumptions of Boltzmannian systems dynamics. Currently the Darwinian Research Tradition is changing as it incorporates new information and ideas from molecular biology, paleontology, developmental biology, and systems ecology. This putative expanded and extended synthesis is most perspicuously deployed using background assumptions from complex systems dynamics. Such attempts seek to not only broaden the range of phenomena encompassed by the Darwinian Research Tradition, such as neutral molecular evolution, punctuated equilibrium, as well as developmental biology, and systems ecology more generally, but to also address issues of the emergence of evolutionary novelties as well as of life itself. Copyright © 2010 Elsevier Ltd. All rights reserved.

The determination of density and molecular weight distributions of lipoproteins by sedimentation equilibrium.

PubMed

Jeffrey, P D; Nichol, L W; Smith, G D

1975-01-25

A method is presented by which an experimental record of total concentration as a function of radial distance, obtained in a sedimentation equilibrium experiment conducted with a noninteracting mixture in the absence of a density gradient, may be analyzed to obtain the unimodal distributions of molecular weight and of partial molar volume when these vary concomitantly and continuously. Particular attention is given to the caracterization of classes of lipoproteins exhibiting Gaussian distributions of these quantities, although the analysis is applicable to other types of unimodal distribution. Equations are also formulated permitting the definition of the corresponding distributions of partial specific volume and of density. The analysis procedure is based on a method (employing Laplace transforms) developed previously, but differs from it in that it avoids the necessity of differentiating experimental results, which introduces error. The method offers certain advantages over other procedures used to characterize and compare lipoprotein samples (exhibiting unimodal distributions) with regard to the duration of the experiment, economy of the sample, and, particularly, the ability to define in principle all of the relevant distributions from one sedimentation equilibrium experiment and an external measurement of the weight average partial specific volume. These points and the steps in the analysis procedure are illustrated with experimental results obtained in the sedimentation equilibrium of a sample of human serum low density lipoprotein. The experimental parameters (such as solution density, column height, and angular velocity) used in the conduction of these experiments were selected on the basis of computer-simulated examples, which are also presented. These provide a guide for other workers interested in characterizing lipoproteins of this class.

An Initial Non-Equilibrium Porous-Media Model for CFD Simulation of Stirling Regenerators

NASA Technical Reports Server (NTRS)

Tew, Roy C.; Simon, Terry; Gedeon, David; Ibrahim, Mounir; Rong, Wei

2006-01-01

The objective of this paper is to define empirical parameters for an initial thermal non-equilibrium porous-media model for use in Computational Fluid Dynamics (CFD) codes for simulation of Stirling regenerators. The two codes currently used at Glenn Research Center for Stirling modeling are Fluent and CFD-ACE. The codes porous-media models are equilibrium models, which assume solid matrix and fluid are in thermal equilibrium. This is believed to be a poor assumption for Stirling regenerators; Stirling 1-D regenerator models, used in Stirling design, use non-equilibrium regenerator models and suggest regenerator matrix and gas average temperatures can differ by several degrees at a given axial location and time during the cycle. Experimentally based information was used to define: hydrodynamic dispersion, permeability, inertial coefficient, fluid effective thermal conductivity, and fluid-solid heat transfer coefficient. Solid effective thermal conductivity was also estimated. Determination of model parameters was based on planned use in a CFD model of Infinia's Stirling Technology Demonstration Converter (TDC), which uses a random-fiber regenerator matrix. Emphasis is on use of available data to define empirical parameters needed in a thermal non-equilibrium porous media model for Stirling regenerator simulation. Such a model has not yet been implemented by the authors or their associates.

Understanding how biodiversity unfolds through time under neutral theory.

PubMed

Missa, Olivier; Dytham, Calvin; Morlon, Hélène

2016-04-05

Theoretical predictions for biodiversity patterns are typically derived under the assumption that ecological systems have reached a dynamic equilibrium. Yet, there is increasing evidence that various aspects of ecological systems, including (but not limited to) species richness, are not at equilibrium. Here, we use simulations to analyse how biodiversity patterns unfold through time. In particular, we focus on the relative time required for various biodiversity patterns (macroecological or phylogenetic) to reach equilibrium. We simulate spatially explicit metacommunities according to the Neutral Theory of Biodiversity (NTB) under three modes of speciation, which differ in how evenly a parent species is split between its two daughter species. We find that species richness stabilizes first, followed by species area relationships (SAR) and finally species abundance distributions (SAD). The difference in timing of equilibrium between these different macroecological patterns is the largest when the split of individuals between sibling species at speciation is the most uneven. Phylogenetic patterns of biodiversity take even longer to stabilize (tens to hundreds of times longer than species richness) so that equilibrium predictions from neutral theory for these patterns are unlikely to be relevant. Our results suggest that it may be unwise to assume that biodiversity patterns are at equilibrium and provide a first step in studying how these patterns unfold through time. © 2016 The Author(s).

Local Equilibrium and Retardation Revisited.

PubMed

Hansen, Scott K; Vesselinov, Velimir V

2018-01-01

In modeling solute transport with mobile-immobile mass transfer (MIMT), it is common to use an advection-dispersion equation (ADE) with a retardation factor, or retarded ADE. This is commonly referred to as making the local equilibrium assumption (LEA). Assuming local equilibrium, Eulerian textbook treatments derive the retarded ADE, ostensibly exactly. However, other authors have presented rigorous mathematical derivations of the dispersive effect of MIMT, applicable even in the case of arbitrarily fast mass transfer. We resolve the apparent contradiction between these seemingly exact derivations by adopting a Lagrangian point of view. We show that local equilibrium constrains the expected time immobile, whereas the retarded ADE actually embeds a stronger, nonphysical, constraint: that all particles spend the same amount of every time increment immobile. Eulerian derivations of the retarded ADE thus silently commit the gambler's fallacy, leading them to ignore dispersion due to mass transfer that is correctly modeled by other approaches. We then present a particle tracking simulation illustrating how poor an approximation the retarded ADE may be, even when mobile and immobile plumes are continually near local equilibrium. We note that classic "LEA" (actually, retarded ADE validity) criteria test for insignificance of MIMT-driven dispersion relative to hydrodynamic dispersion, rather than for local equilibrium. Published 2017. This article is a U.S. Government work and is in the public domain in the USA.

Understanding how biodiversity unfolds through time under neutral theory

PubMed Central

2016-01-01

Theoretical predictions for biodiversity patterns are typically derived under the assumption that ecological systems have reached a dynamic equilibrium. Yet, there is increasing evidence that various aspects of ecological systems, including (but not limited to) species richness, are not at equilibrium. Here, we use simulations to analyse how biodiversity patterns unfold through time. In particular, we focus on the relative time required for various biodiversity patterns (macroecological or phylogenetic) to reach equilibrium. We simulate spatially explicit metacommunities according to the Neutral Theory of Biodiversity (NTB) under three modes of speciation, which differ in how evenly a parent species is split between its two daughter species. We find that species richness stabilizes first, followed by species area relationships (SAR) and finally species abundance distributions (SAD). The difference in timing of equilibrium between these different macroecological patterns is the largest when the split of individuals between sibling species at speciation is the most uneven. Phylogenetic patterns of biodiversity take even longer to stabilize (tens to hundreds of times longer than species richness) so that equilibrium predictions from neutral theory for these patterns are unlikely to be relevant. Our results suggest that it may be unwise to assume that biodiversity patterns are at equilibrium and provide a first step in studying how these patterns unfold through time. PMID:26977066

Well-balanced Schemes for Gravitationally Stratified Media

NASA Astrophysics Data System (ADS)

Käppeli, R.; Mishra, S.

2015-10-01

We present a well-balanced scheme for the Euler equations with gravitation. The scheme is capable of maintaining exactly (up to machine precision) a discrete hydrostatic equilibrium without any assumption on a thermodynamic variable such as specific entropy or temperature. The well-balanced scheme is based on a local hydrostatic pressure reconstruction. Moreover, it is computationally efficient and can be incorporated into any existing algorithm in a straightforward manner. The presented scheme improves over standard ones especially when flows close to a hydrostatic equilibrium have to be simulated. The performance of the well-balanced scheme is demonstrated on an astrophysically relevant application: a toy model for core-collapse supernovae.

Nonlinear Equations of Equilibrium for Elastic Helicopter or Wind Turbine Blades Undergoing Moderate Deformation

NASA Technical Reports Server (NTRS)

Rosen, A.; Friedmann, P. P.

1978-01-01

A set of nonlinear equations of equilibrium for an elastic wind turbine or helicopter blades are presented. These equations are derived for the case of small strains and moderate rotations (slopes). The derivation includes several assumptions which are carefully stated. For the convenience of potential users the equations are developed with respect to two different systems of coordinates, the undeformed and the deformed coordinates of the blade. Furthermore, the loads acting on the blade are given in a general form so as to make them suitable for a variety of applications. The equations obtained in the study are compared with those obtained in previous studies.

Against the grain: The physical properties of anisotropic partially molten rocks

NASA Astrophysics Data System (ADS)

Ghanbarzadeh, S.; Hesse, M. A.; Prodanovic, M.

2014-12-01

Partially molten rocks commonly develop textures that appear close to textural equilibrium, where the melt network evolves to minimize the energy of the melt-solid interfaces, while maintaining the dihedral angle θ at solid-solid-melt contact lines. Textural equilibrium provides a powerful model for the melt distribution that controls the petro-physical properties of partially molten rocks, e.g., permeability, elastic moduli, and electrical resistivity. We present the first level-set computations of three-dimensional texturally equilibrated melt networks in rocks with an anisotropic fabric. Our results show that anisotropy induces wetting of smaller grain boundary faces for θ > 0 at realistic porosities ϕ < 3%. This was previously not thought to be possible at textural equilibrium and reconciles the theory with experimental observations. Wetting of the grain boundary faces leads to a dramatic redistribution of the melt from the edges to the faces that introduces strong anisotropy in the petro-physical properties such as permeability, effective electrical conductivity and mechanical properties. Figure, on left, shows that smaller grain boundaries become wetted at relatively low melt fractions of 3% in stretched polyhedral grains with elongation factor 1.5. Right plot represents the ratio of melt electrical conductivity to effective conductivity of medium (known as formation factor) as an example of anisotropy in physical properties. The plot shows that even slight anisotropy in grains induces considerable anisotropy in electrical properties.

Using Covert Response Activation to Test Latent Assumptions of Formal Decision-Making Models in Humans.

PubMed

Servant, Mathieu; White, Corey; Montagnini, Anna; Burle, Borís

2015-07-15

Most decisions that we make build upon multiple streams of sensory evidence and control mechanisms are needed to filter out irrelevant information. Sequential sampling models of perceptual decision making have recently been enriched by attentional mechanisms that weight sensory evidence in a dynamic and goal-directed way. However, the framework retains the longstanding hypothesis that motor activity is engaged only once a decision threshold is reached. To probe latent assumptions of these models, neurophysiological indices are needed. Therefore, we collected behavioral and EMG data in the flanker task, a standard paradigm to investigate decisions about relevance. Although the models captured response time distributions and accuracy data, EMG analyses of response agonist muscles challenged the assumption of independence between decision and motor processes. Those analyses revealed covert incorrect EMG activity ("partial error") in a fraction of trials in which the correct response was finally given, providing intermediate states of evidence accumulation and response activation at the single-trial level. We extended the models by allowing motor activity to occur before a commitment to a choice and demonstrated that the proposed framework captured the rate, latency, and EMG surface of partial errors, along with the speed of the correction process. In return, EMG data provided strong constraints to discriminate between competing models that made similar behavioral predictions. Our study opens new theoretical and methodological avenues for understanding the links among decision making, cognitive control, and motor execution in humans. Sequential sampling models of perceptual decision making assume that sensory information is accumulated until a criterion quantity of evidence is obtained, from where the decision terminates in a choice and motor activity is engaged. The very existence of covert incorrect EMG activity ("partial error") during the evidence accumulation process challenges this longstanding assumption. In the present work, we use partial errors to better constrain sequential sampling models at the single-trial level. Copyright © 2015 the authors 0270-6474/15/3510371-15$15.00/0.

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.

Inertia-Centric Stability Analysis of a Planar Uniform Dust Molecular Cloud with Weak Neutral-Charged Dust Frictional Coupling

NASA Astrophysics Data System (ADS)

K. Karmakar, P.; Borah, B.

2014-05-01

This paper adopts an inertia-centric evolutionary model to study the excitation mechanism of new gravito-electrostatic eigenmode structures in a one-dimensional (1-D) planar self-gravitating dust molecular cloud (DMC) on the Jeans scale. A quasi-neutral multi-fluid consisting of warm electrons, warm ions, neutral gas and identical inertial cold dust grains with partial ionization is considered. The grain-charge is assumed not to vary at the fluctuation evolution time scale. The neutral gas particles form the background, which is weakly coupled with the collapsing grainy plasma mass. The gravitational decoupling of the background neutral particles is justifiable for a higher inertial mass of the grains with higher neutral population density so that the Jeans mode frequency becomes reasonably large. Its physical basis is the Jeans assumption of a self-gravitating uniform medium adopted for fiducially analytical simplification by neglecting the zero-order field. So, the equilibrium is justifiably treated initially as “homogeneous”. The efficacious inertial role of the thermal species amidst weak collisions of the neutral-charged grains is taken into account. A standard multiscale technique over the gravito-electrostatic equilibrium yields a unique pair of Korteweg-de Vries (KdV) equations. It is integrated numerically by the fourth-order Runge-Kutta method with multi-parameter variation for exact shape analyses. Interestingly, the model is conducive for the propagation of new conservative solitary spectral patterns. Their basic physics, parametric features and unique characteristics are discussed. The results go qualitatively in good correspondence with the earlier observations made by others. Tentative applications relevant to space and astrophysical environments are concisely highlighted.

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.

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

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

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

2015-12-15

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

The structural phase diagram and oxygen equilibrium partial pressure of YBa 2Cu 3O 6+ x studied by neutron powder diffraction and gas volumetry

NASA Astrophysics Data System (ADS)

Andersen, N. H.; Lebech, B.; Poulsen, H. F.

1990-12-01

An experimental technique based on neutron powder diffraction and gas volumetry is presented and used to study the structural phase diagram of YBa 2Cu 3O 6+ x under equilibrium conditions in an extended part of ( x, T)-phase (0.15< x<0.92 and 25° C< T<725°C). Our experimental observations lend strong support to a recent two-dimensional anisotropic next-nearest-neighbour Ising model calculation (the ASYNNNI model) of the basal plane oxygen ordering based of first principle interaction parameters. Simultaneous measurements of the oxygen equilibrium partial pressure show anomalies, one of which proves the thermodynamic stability of the orthorhombic OII double cell structure. Striking similarity with predictions of recent model calculations support that another anomaly may be interpreted to result from local one-dimensional fluctuations in the distribution of oxygen atoms in the basal plane of tetragonal YBCO. Our pressure data also indicate that x=0.92 is a maximum obtainable oxygen concentration for oxygen pressures below 760 Torr.

Solubility of oxygen in a seawater medium in equilibrium with a high-pressure oxy-helium atmosphere.

PubMed

Taylor, C D

1979-06-01

The molar oxygen concentration in a seawater medium in equilibrium with a high-pressure oxygen-helium atmosphere was measured directly in pressurized subsamples, using a modified version of the Winkler oxygen analysis. At a partial pressure of oxygen of 1 atm or less, its concentration in the aqueous phase was adequately described by Henry's Law at total pressures up to 600 atm. This phenomenon, which permits a straightforward determination of dissolved oxygen within hyperbaric systems, resulted from pressure-induced compensatory alterations in the Henry's Law variables rather than from a true obedience to the Ideal Gas Law. If the partial pressure of a gas contributes significantly to the hydrostatic pressure, Henry's Law is no longer adequate for determining its solubility within the compressed medium.

Unitarity limits on the mass and radius of dark matter particles

NASA Technical Reports Server (NTRS)

Griest, Kim; Kamionkowski, Marc

1989-01-01

Using partial wave unitarity and the observed density of the Universe, it is show that a stable elementary particle which was once in thermal equilibrium cannot have a mass greater than 340 TeV. An extended object which was once in thermal equilibrium cannot have a radius less than 7.5 x 10(exp -7) fm. A lower limit to the relic abundance of such particles is also found.

On the Kubo-Greenwood model for electron conductivity

NASA Astrophysics Data System (ADS)

Dufty, James; Wrighton, Jeffrey; Luo, Kai; Trickey, S. B.

2018-02-01

Currently, the most common method to calculate transport properties for materials under extreme conditions is based on the phenomenological Kubo-Greenwood method. The results of an inquiry into the justification and context of that model are summarized here. Specifically, the basis for its connection to equilibrium DFT and the assumption of static ions are discussed briefly.

Dynamical behaviour of a discrete selection-migration model with arbitrary dominance

Treesearch

James F. Selgrade; Jordan West Bostic; James H. Roberds

2009-01-01

To study the effects of immigration of genes (possibly transgenic) into a natural population, a one-island selection-migration model with density-dependent regulation is used to track allele frequency and population size. The existence and uniqueness of a polymorphic genetic equilibrium is proved under a general assumption about dominance in fitnesses. Also, conditions...

A dynamic subgrid scale model for Large Eddy Simulations based on the Mori-Zwanzig formalism

NASA Astrophysics Data System (ADS)

Parish, Eric J.; Duraisamy, Karthik

2017-11-01

The development of reduced models for complex multiscale problems remains one of the principal challenges in computational physics. The optimal prediction framework of Chorin et al. [1], which is a reformulation of the Mori-Zwanzig (M-Z) formalism of non-equilibrium statistical mechanics, provides a framework for the development of mathematically-derived reduced models of dynamical systems. Several promising models have emerged from the optimal prediction community and have found application in molecular dynamics and turbulent flows. In this work, a new M-Z-based closure model that addresses some of the deficiencies of existing methods is developed. The model is constructed by exploiting similarities between two levels of coarse-graining via the Germano identity of fluid mechanics and by assuming that memory effects have a finite temporal support. The appeal of the proposed model, which will be referred to as the 'dynamic-MZ-τ' model, is that it is parameter-free and has a structural form imposed by the mathematics of the coarse-graining process (rather than the phenomenological assumptions made by the modeler, such as in classical subgrid scale models). To promote the applicability of M-Z models in general, two procedures are presented to compute the resulting model form, helping to bypass the tedious error-prone algebra that has proven to be a hindrance to the construction of M-Z-based models for complex dynamical systems. While the new formulation is applicable to the solution of general partial differential equations, demonstrations are presented in the context of Large Eddy Simulation closures for the Burgers equation, decaying homogeneous turbulence, and turbulent channel flow. The performance of the model and validity of the underlying assumptions are investigated in detail.

Bayesian soft X-ray tomography using non-stationary Gaussian Processes

NASA Astrophysics Data System (ADS)

Li, Dong; Svensson, J.; Thomsen, H.; Medina, F.; Werner, A.; Wolf, R.

2013-08-01

In this study, a Bayesian based non-stationary Gaussian Process (GP) method for the inference of soft X-ray emissivity distribution along with its associated uncertainties has been developed. For the investigation of equilibrium condition and fast magnetohydrodynamic behaviors in nuclear fusion plasmas, it is of importance to infer, especially in the plasma center, spatially resolved soft X-ray profiles from a limited number of noisy line integral measurements. For this ill-posed inversion problem, Bayesian probability theory can provide a posterior probability distribution over all possible solutions under given model assumptions. Specifically, the use of a non-stationary GP to model the emission allows the model to adapt to the varying length scales of the underlying diffusion process. In contrast to other conventional methods, the prior regularization is realized in a probability form which enhances the capability of uncertainty analysis, in consequence, scientists who concern the reliability of their results will benefit from it. Under the assumption of normally distributed noise, the posterior distribution evaluated at a discrete number of points becomes a multivariate normal distribution whose mean and covariance are analytically available, making inversions and calculation of uncertainty fast. Additionally, the hyper-parameters embedded in the model assumption can be optimized through a Bayesian Occam's Razor formalism and thereby automatically adjust the model complexity. This method is shown to produce convincing reconstructions and good agreements with independently calculated results from the Maximum Entropy and Equilibrium-Based Iterative Tomography Algorithm methods.

Bayesian soft X-ray tomography using non-stationary Gaussian Processes.

PubMed

Li, Dong; Svensson, J; Thomsen, H; Medina, F; Werner, A; Wolf, R

2013-08-01

In this study, a Bayesian based non-stationary Gaussian Process (GP) method for the inference of soft X-ray emissivity distribution along with its associated uncertainties has been developed. For the investigation of equilibrium condition and fast magnetohydrodynamic behaviors in nuclear fusion plasmas, it is of importance to infer, especially in the plasma center, spatially resolved soft X-ray profiles from a limited number of noisy line integral measurements. For this ill-posed inversion problem, Bayesian probability theory can provide a posterior probability distribution over all possible solutions under given model assumptions. Specifically, the use of a non-stationary GP to model the emission allows the model to adapt to the varying length scales of the underlying diffusion process. In contrast to other conventional methods, the prior regularization is realized in a probability form which enhances the capability of uncertainty analysis, in consequence, scientists who concern the reliability of their results will benefit from it. Under the assumption of normally distributed noise, the posterior distribution evaluated at a discrete number of points becomes a multivariate normal distribution whose mean and covariance are analytically available, making inversions and calculation of uncertainty fast. Additionally, the hyper-parameters embedded in the model assumption can be optimized through a Bayesian Occam's Razor formalism and thereby automatically adjust the model complexity. This method is shown to produce convincing reconstructions and good agreements with independently calculated results from the Maximum Entropy and Equilibrium-Based Iterative Tomography Algorithm methods.

Austenite grain growth simulation considering the solute-drag effect and pinning effect.

PubMed

Fujiyama, Naoto; Nishibata, Toshinobu; Seki, Akira; Hirata, Hiroyuki; Kojima, Kazuhiro; Ogawa, Kazuhiro

2017-01-01

The pinning effect is useful for restraining austenite grain growth in low alloy steel and improving heat affected zone toughness in welded joints. We propose a new calculation model for predicting austenite grain growth behavior. The model is mainly comprised of two theories: the solute-drag effect and the pinning effect of TiN precipitates. The calculation of the solute-drag effect is based on the hypothesis that the width of each austenite grain boundary is constant and that the element content maintains equilibrium segregation at the austenite grain boundaries. We used Hillert's law under the assumption that the austenite grain boundary phase is a liquid so that we could estimate the equilibrium solute concentration at the austenite grain boundaries. The equilibrium solute concentration was calculated using the Thermo-Calc software. Pinning effect was estimated by Nishizawa's equation. The calculated austenite grain growth at 1473-1673 K showed excellent correspondence with the experimental results.

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

Non-canonical distribution and non-equilibrium transport beyond weak system-bath coupling regime: A polaron transformation approach

NASA Astrophysics Data System (ADS)

Xu, Dazhi; Cao, Jianshu

2016-08-01

The concept of polaron, emerged from condense matter physics, describes the dynamical interaction of moving particle with its surrounding bosonic modes. This concept has been developed into a useful method to treat open quantum systems with a complete range of system-bath coupling strength. Especially, the polaron transformation approach shows its validity in the intermediate coupling regime, in which the Redfield equation or Fermi's golden rule will fail. In the polaron frame, the equilibrium distribution carried out by perturbative expansion presents a deviation from the canonical distribution, which is beyond the usual weak coupling assumption in thermodynamics. A polaron transformed Redfield equation (PTRE) not only reproduces the dissipative quantum dynamics but also provides an accurate and efficient way to calculate the non-equilibrium steady states. Applications of the PTRE approach to problems such as exciton diffusion, heat transport and light-harvesting energy transfer are presented.

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

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.

Lability of Secondary Organic Particulate Matter

DOE PAGES

Liu, Pengfei; Li, Yong Jie; Wang, Yan; ...

2016-10-24

Accurate simulations of the consenctrations of atmospheric organic particulate matter (PM) are needed for predicting energy flow in the Earth’s climate system. In the past, simulations of organic PM widely assume equilibrium partitioning of semivolatile organic compounds (SVOCs) between the PM and surrounding vapor. Herein, we test this assumption by measuring evaporation rates and associated vapor mass concentration of organic films representative of atmospheric PM. For films representing anthropogenic PM, evaporation rates and vapor mass concentrations increased above a threshold relative humidity (RH), indicating equilibrium partitioning above a transition RH but not below. In contrast for films representing biogenic PM,more » no threshold was observed, indicating equilibrium partitioning at all RHs. The results suggest that the mass lability of atmospheric organic PM can differ in consequential ways among Earth’s natural biomes, polluted regions, and regions of land-use change, and these differences need to be considered when simulating atmospheric organic PM.« less

An Evolutionary Comparison of the Handicap Principle and Hybrid Equilibrium Theories of Signaling.

PubMed

Kane, Patrick; Zollman, Kevin J S

2015-01-01

The handicap principle has come under significant challenge both from empirical studies and from theoretical work. As a result, a number of alternative explanations for honest signaling have been proposed. This paper compares the evolutionary plausibility of one such alternative, the "hybrid equilibrium," to the handicap principle. We utilize computer simulations to compare these two theories as they are instantiated in Maynard Smith's Sir Philip Sidney game. We conclude that, when both types of communication are possible, evolution is unlikely to lead to handicap signaling and is far more likely to result in the partially honest signaling predicted by hybrid equilibrium theory.

Linear and nonlinear stability criteria for compressible MHD flows in a gravitational field

NASA Astrophysics Data System (ADS)

Moawad, S. M.; Moawad

2013-10-01

The equilibrium and stability properties of ideal magnetohydrodynamics (MHD) of compressible flow in a gravitational field with a translational symmetry are investigated. Variational principles for the steady-state equations are formulated. The MHD equilibrium equations are obtained as critical points of a conserved Lyapunov functional. This functional consists of the sum of the total energy, the mass, the circulation along field lines (cross helicity), the momentum, and the magnetic helicity. In the unperturbed case, the equilibrium states satisfy a nonlinear second-order partial differential equation (PDE) associated with hydrodynamic Bernoulli law. The PDE can be an elliptic or a parabolic equation depending on increasing the poloidal flow speed. Linear and nonlinear Lyapunov stability conditions under translational symmetric perturbations are established for the equilibrium states.

Partial Reform Equilibrium in Russia: A Case Study of the Political Interests of and in the Russian Gas and Oil Industry

NASA Astrophysics Data System (ADS)

Everett, Rabekah

While several theories abound that attempt to explain the obstacles to democracy in Russia, Joel Hellman's partial reform equilibrium model is an institutional theory that illustrates how weak institutions, combined with an instrumentalist cultural approach to the law and authoritarian-minded leadership, allowed the struggle over interests to craft and determine the nature of Russia's political structure. This thesis builds on the work of Hellman by using the partial reform theory to understand the evolution of interest infiltration and their impact on the formation of policies and institutions in favour of the elites or winners from 2004 to the present time period that allow them to wield law as a political weapon. The hypothesis posits that through their vested interests in state politics, the political and economic elites of the oil and gas industry have successfully stalled reform in Russia resulting in partial reform equilibrium. This is illustrated in a case study that was designed to collect the names, backgrounds, and social networks of gas and oil executives in order to determine how many of them have a history of, or are currently working as, ministers in the government or representatives in the Federation Council. The objective being to measure the degree to which gas and oil interests are present in government decision-making and conversely, the degree to which the government is present in the gas and oil industry. The thesis stresses the importance of institutional structure in determining Russia's political evolution, and uses vested interests as a primary source of structural institutional change, while also stressing on the social and international implications of this evolution.

Magnetar giant flares in multipolar magnetic fields. I. Fully and partially open eruptions of flux ropes

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

Huang, Lei; Yu, Cong, E-mail: muduri@shao.ac.cn, E-mail: cyu@ynao.ac.cn

2014-04-01

We propose a catastrophic eruption model for the enormous energy release of magnetars during giant flares, in which a toroidal and helically twisted flux rope is embedded within a force-free magnetosphere. The flux rope stays in stable equilibrium states initially and evolves quasi-statically. Upon the loss of equilibrium, the flux rope cannot sustain the stable equilibrium states and erupts catastrophically. During the process, the magnetic energy stored in the magnetosphere is rapidly released as the result of destabilization of global magnetic topology. The magnetospheric energy that could be accumulated is of vital importance for the outbursts of magnetars. We carefullymore » establish the fully open fields and partially open fields for various boundary conditions at the magnetar surface and study the relevant energy thresholds. By investigating the magnetic energy accumulated at the critical catastrophic point, we find that it is possible to drive fully open eruptions for dipole-dominated background fields. Nevertheless, it is hard to generate fully open magnetic eruptions for multipolar background fields. Given the observational importance of the multipolar magnetic fields in the vicinity of the magnetar surface, it would be worthwhile to explore the possibility of the alternative eruption approach in multipolar background fields. Fortunately, we find that flux ropes may give rise to partially open eruptions in the multipolar fields, which involve only partial opening of background fields. The energy release fractions are greater for cases with central-arcaded multipoles than those with central-caved multipoles that emerged in background fields. Eruptions would fail only when the centrally caved multipoles become extremely strong.« less

Plant ecosystem responses to rising atmospheric CO2: applying a "two-timing" approach to assess alternative hypotheses for mechanisms of nutrient limitation

NASA Astrophysics Data System (ADS)

Medlyn, B.; Jiang, M.; Zaehle, S.

2017-12-01

There is now ample experimental evidence that the response of terrestrial vegetation to rising atmospheric CO2 concentration is modified by soil nutrient availability. How to represent nutrient cycling processes is thus a key consideration for vegetation models. We have previously used model intercomparison to demonstrate that models incorporating different assumptions predict very different responses at Free-Air CO2 Enrichment experiments. Careful examination of model outputs has provided some insight into the reasons for the different model outcomes, but it is difficult to attribute outcomes to specific assumptions. Here we investigate the impact of individual assumptions in a generic plant carbon-nutrient cycling model. The G'DAY (Generic Decomposition And Yield) model is modified to incorporate alternative hypotheses for nutrient cycling. We analyse the impact of these assumptions in the model using a simple analytical approach known as "two-timing". This analysis identifies the quasi-equilibrium behaviour of the model at the time scales of the component pools. The analysis provides a useful mathematical framework for probing model behaviour and identifying the most critical assumptions for experimental study.

A Methodology for Model Comparison Using the Theater Simulation of Airbase Resources and All Mobile Tactical Air Force Models

DTIC Science & Technology

1992-09-01

ease with which a model is employed, may depend on several factors, among them the users’ past experience in modeling, preferences for menu driven...partially on our knowledge of important logistics factors, partially on the past work of Diener (12), and partially on the assumption that comparison of...flexibility in output report selection. The minimum output was used in each instance 74 to conserve computer storage and to minimize the consumption of paper

Iron Isotopic Fractionation in Igneous Systems: Looking for Anharmonicity

NASA Astrophysics Data System (ADS)

Dauphas, N.; Roskosz, M.; Hu, M. Y.; Neuville, D. R.; Alp, E. E.; Hu, J.; Heard, A.; Zhao, J.

2017-12-01

Igneous rocks display variations in their Fe isotopic compositions that can be used to trace partial melting, magma differentiation, the origin of mineral zoning, and metasomatic processes. While tremendous progress has been made in our understanding of how iron isotopes can be fractionated at equilibrium or during diffusion, significant work remains to be done to establish equilibrium fractionation factors between phases relevant to igneous petrology. A virtue of iron isotope systematics is that iron possesses a Mössbauer isotope, 57Fe, and one can use the method of NRIXS to measure the force constant of iron bonds, from which beta-factors can be calculated. These measurements are done at a few synchrotron beamlines around the world, such as sector 3ID of the APS (Argonne). Tremendous insights have already been gained by applying this technique to Earth science materials. It was shown for instance that significant equilibrium fractionation exists between Fe2+ and Fe3+ at magmatic temperature, that the iron isotopic fractionation resulting from core formation must be small, and that iron isotopic fractionation is influenced by the polymerization of the melt. Combining NRIXS and ab initio studies, there are approximately 130 geologically-relevant solids and aqueous species for which beta-factors have been reported. A potential limitation of applying published NRIXS data to igneous petrology is that all the force constants have been measured at room temperature and the beta-factors are extrapolated to magmatic temperatures assuming that the systems are harmonic, which has never been demonstrated. One way to test this critical assumption is to measure the apparent force constant of iron bonds at various temperatures, so that the interatomic potential of iron bonds can be probed. A further virtue of NRIXS is that the data also allows us to derive the mean square displacement. If significant anharmonicity is present, it should be manifested as a decrease in the apparent force constant with increasing temperature and increasing mean square displacement. We have measured the Fe force constant of basalt glass and olivine using a wire furnace. At the conference, we will report on these experiments and will discuss some implications for igneous petrology.

Nonflat equilibrium liquid shapes on flat surfaces.

PubMed

Starov, Victor M

2004-01-15

The hydrostatic pressure in thin liquid layers differs from the pressure in the ambient air. This difference is caused by the actions of surface forces and capillary pressure. The manifestation of the surface force action is the disjoining pressure, which has a very special S-shaped form in the case of partial wetting (aqueous thin films and thin films of aqueous electrolyte and surfactant solutions, both free films and films on solid substrates). In thin flat liquid films the disjoining pressure acts alone and determines their thickness. However, if the film surface is curved then both the disjoining and the capillary pressures act simultaneously. In the case of partial wetting their simultaneous action results in the existence of nonflat equilibrium liquid shapes. It is shown that in the case of S-shaped disjoining pressure isotherm microdrops, microdepressions, and equilibrium periodic films exist on flat solid substrates. Criteria are found for both the existence and the stability of these nonflat equilibrium liquid shapes. It is shown that a transition from thick films to thinner films can go via intermediate nonflat states, microdepressions and periodic films, which both can be more stable than flat films within some range of hydrostatic pressure. Experimental investigations of shapes of the predicted nonflat layers can open new possibilities of determination of disjoining pressure in the range of thickness in which flat films are unstable.

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.

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

Drakakis, E.; Karabourniotis, D.

For developing low-wattage high intensity discharge (HID) lamps, a better understanding of the relatively unexplored nonequilibrium phenomena is essential. This needs interpretation of diagnostic results by methods free from equilibrium assumptions. In this paper, the atomic temperature is determined from the simulation of a quasistatic broadened resonance line by distinguishing between atomic temperature and excitation temperature in the equation of radiative transfer. The proposed method is applied to the red wing of the resonance mercury line 254 nm emitted from a HID lamp working on ac. The experimental results show severe deviation from local thermodynamic equilibrium. More than one thousandmore » degrees difference was obtained between atomic and electron temperatures at the maximum current phase.« less

Theoretical performance of liquid hydrogen and liquid fluorine as a rocket propellant

NASA Technical Reports Server (NTRS)

Gordon, Sanford; Huff, Vearl N

1953-01-01

Theoretical values of performance parameters for liquid hydrogen and liquid fluorine as a rocket propellant were calculated on the assumption of equilibrium composition during the expansion process for a wide range of fuel-oxidant and expansion ratios. The parameters included were specific impulse, combustion-chamber temperature, nozzle-exit temperature, equilibrium composition, mean molecular weight, characteristic velocity, coefficient of thrust, ration of nozzle-exit area to throat area, specific heat at constant pressure, coefficient of viscosity, and coefficient of thermal conductivity. The maximum value of specific impulse was 364.6 pound-seconds per pound for a chamber pressure of 300 pounds per square inch absolute (20.41 atm) and an exit pressure of 1 atmosphere.

Theoretical performance of liquid ammonia and liquid fluorine as a rocket propellant

NASA Technical Reports Server (NTRS)

Gordon, Sanford; Huff, Vearl N

1953-01-01

Theoretical values of performance parameters for liquid ammonia and liquid fluorine as a rocket propellant were calculated on the assumption of equilibrium composition during the expansion process for a wide range of fuel-oxidant and expansion ratios. The parameters included were specific impulse, combustion chamber temperature, nozzle-exit temperature, equilibrium composition, mean molecular weight, characteristic velocity, coefficient of thrust, ratio of nozzle-exit area to throat area, specific heat at constant pressure, coefficient of viscosity, and coefficient of thermal conductivity. The maximum value of specific impulse was 311.5 pound-seconds per pound for a chamber pressure of 300 pounds per square inch absolute (20.41 atm) and an exit pressure of 1 atmosphere.

Model atmospheres for cool stars. [varying chemical composition

NASA Technical Reports Server (NTRS)

Johnson, H. R.

1974-01-01

This report contains an extensive series of model atmospheres for cool stars having a wide range in chemical composition. Model atmospheres (temperature, pressure, density, etc.) are tabulated, along with emergent energy flux distributions, limb darkening, and information on convection for selected models. The models are calculated under the usual assumptions of hydrostatic equilibrium, constancy of total energy flux (including transport both by radiation and convection) and local thermodynamic equilibrium. Some molecular and atomic line opacity is accounted for as a straight mean. While cool star atmospheres are regimes of complicated physical conditions, and these atmospheres are necessarily approximate, they should be useful for a number of kinds of spectral and atmospheric analysis.

Kinetics of polyelectrolyte adsorption

NASA Astrophysics Data System (ADS)

Cohen Stuart, M. A.; Hoogendam, C. W.; de Keizer, A.

1997-09-01

The kinetics of polyelectrolyte adsorption has been investigated theoretically. In analogy with Kramers' rate theory for chemical reactions we present a model which is based on the assumption that a polyelectrolyte encounters a barrier in its motion towards an adsorbing surface. The height of the barrier, which is of electrostatic origin, is calculated with a self-consistent-field (SCF) model. The salt concentration strongly affects the height of the barrier. At moderate salt concentrations (0953-8984/9/37/009/img1) equilibrium in the adsorption is attained; at low salt concentration (0953-8984/9/37/009/img2) equilibrium is not reached on the time scale of experiments. The attachment process shows resemblances to the classical DLVO theory.

Construction of a coarse-grain quasi-classical trajectory method. II. Comparison against the direct molecular simulation method

NASA Astrophysics Data System (ADS)

Macdonald, R. L.; Grover, M. S.; Schwartzentruber, T. E.; Panesi, M.

2018-02-01

This work presents the analysis of non-equilibrium energy transfer and dissociation of nitrogen molecules (N2(g+1Σ) ) using two different approaches: the direct molecular simulation (DMS) method and the coarse-grain quasi-classical trajectory (CG-QCT) method. The two methods are used to study thermochemical relaxation in a zero-dimensional isochoric and isothermal reactor in which the nitrogen molecules are heated to several thousand degrees Kelvin, forcing the system into strong non-equilibrium. The analysis considers thermochemical relaxation for temperatures ranging from 10 000 to 25 000 K. Both methods make use of the same potential energy surface for the N2(g+1Σ ) -N2(g+1Σ ) system taken from the NASA Ames quantum chemistry database. Within the CG-QCT method, the rovibrational energy levels of the electronic ground state of the nitrogen molecule are lumped into a reduced number of bins. Two different grouping strategies are used: the more conventional vibrational-based grouping, widely used in the literature, and energy-based grouping. The analysis of both the internal state populations and concentration profiles show excellent agreement between the energy-based grouping and the DMS solutions. During the energy transfer process, discrepancies arise between the energy-based grouping and DMS solution due to the increased importance of mode separation for low energy states. By contrast, the vibrational grouping, traditionally considered state-of-the-art, captures well the behavior of the energy relaxation but fails to consistently predict the dissociation process. The deficiency of the vibrational grouping model is due to the assumption of strict mode separation and equilibrium of rotational energy states. These assumptions result in errors predicting the energy contribution to dissociation from the rotational and vibrational modes, with rotational energy actually contributing 30%-40% of the energy required to dissociate a molecule. This work confirms the findings discussed in Paper I [R. L. Macdonald et al., J. Chem. Phys. 148, 054309 (2018)], which underlines the importance of rotational energy to the dissociation process, and demonstrates that an accurate non-equilibrium chemistry model must accurately predict the deviation of rovibrational distribution from equilibrium.

Construction of a coarse-grain quasi-classical trajectory method. II. Comparison against the direct molecular simulation method.

PubMed

Macdonald, R L; Grover, M S; Schwartzentruber, T E; Panesi, M

2018-02-07

This work presents the analysis of non-equilibrium energy transfer and dissociation of nitrogen molecules (N 2 (Σg+1)) using two different approaches: the direct molecular simulation (DMS) method and the coarse-grain quasi-classical trajectory (CG-QCT) method. The two methods are used to study thermochemical relaxation in a zero-dimensional isochoric and isothermal reactor in which the nitrogen molecules are heated to several thousand degrees Kelvin, forcing the system into strong non-equilibrium. The analysis considers thermochemical relaxation for temperatures ranging from 10 000 to 25 000 K. Both methods make use of the same potential energy surface for the N 2 (Σg+1)-N 2 (Σg+1) system taken from the NASA Ames quantum chemistry database. Within the CG-QCT method, the rovibrational energy levels of the electronic ground state of the nitrogen molecule are lumped into a reduced number of bins. Two different grouping strategies are used: the more conventional vibrational-based grouping, widely used in the literature, and energy-based grouping. The analysis of both the internal state populations and concentration profiles show excellent agreement between the energy-based grouping and the DMS solutions. During the energy transfer process, discrepancies arise between the energy-based grouping and DMS solution due to the increased importance of mode separation for low energy states. By contrast, the vibrational grouping, traditionally considered state-of-the-art, captures well the behavior of the energy relaxation but fails to consistently predict the dissociation process. The deficiency of the vibrational grouping model is due to the assumption of strict mode separation and equilibrium of rotational energy states. These assumptions result in errors predicting the energy contribution to dissociation from the rotational and vibrational modes, with rotational energy actually contributing 30%-40% of the energy required to dissociate a molecule. This work confirms the findings discussed in Paper I [R. L. Macdonald et al., J. Chem. Phys. 148, 054309 (2018)], which underlines the importance of rotational energy to the dissociation process, and demonstrates that an accurate non-equilibrium chemistry model must accurately predict the deviation of rovibrational distribution from equilibrium.

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.

The annealing mechanism of the radiation-induced vacancy-oxygen defect in silicon

NASA Astrophysics Data System (ADS)

Voronkov, V. V.; Falster, R.; Londos, C. A.

2012-06-01

Annealing experiments on the VO defect (the A-centre) produced by radiation in silicon—reported long ago—have been re-examined in order to deduce the two most important properties of VO: its diffusivity and the equilibrium constant for VO dissociation into V + O. The loss rate of VO is accounted for by two major reactions. One is the conventional reaction of the trapping of mobile VO by oxygen, thus producing VO2. The other is an annihilation of vacancies, which coexist in an equilibrium ratio with VO, by radiation-produced interstitial point defects. In some cases, a minor reaction, VO + V, should also be taken into account. The emerging minor defects V2O are also highly mobile. They partially dissociate back and partially get trapped by oxygen producing stable V2O2 defects.

Demographic projection of high-elevation white pines infected with white pine blister rust: a nonlinear disease model

Treesearch

S. G. Field; A. W. Schoettle; J. G. Klutsch; S. J. Tavener; M. F. Antolin

2012-01-01

Matrix population models have long been used to examine and predict the fate of threatened populations. However, the majority of these efforts concentrate on long-term equilibrium dynamics of linear systems and their underlying assumptions and, therefore, omit the analysis of transience. Since management decisions are typically concerned with the short term (

Math Self-Concept, Grades, and Achievement Test Scores: Long-Term Reciprocal Effects across Five Waves and Three Achievement Tracks

ERIC Educational Resources Information Center

Arens, A. Katrin; Marsh, Herbert W.; Pekrun, Reinhard; Lichtenfeld, Stephanie; Murayama, Kou; vom Hofe, Rudolf

2017-01-01

This study examines reciprocal effects between self-concept and achievement by considering a long time span covering grades 5 through 9. Extending previous research on the reciprocal effects model (REM), this study tests (1) the assumption of developmental equilibrium as time-invariant cross-lagged paths from self-concept to achievement and from…

A numerical program for steady-state flow of magma-gas mixtures through vertical eruptive conduits

USGS Publications Warehouse

Mastin, Larry G.; Ghiorso, Mark S.

2000-01-01

This report presents a model that calculates flow properties (pressure, vesicularity, and some 35 other parameters) as a function of vertical position within a volcanic conduit during a steady-state eruption. The model idealizes the magma-gas mixture as a single homogeneousfluid and calculates gas exsolution under the assumption of equilibrium conditions. These are the same assumptions on which classic conduit models (e.g. Wilson and Head, 1981) have been based. They are most appropriate when applied to eruptions of rapidly ascending magma (basaltic lava-fountain eruptions, and Plinian or sub-Plinian eruptions of intermediate or silicic magmas) that contains abundant nucleation sites (microlites, for example) for bubble growth.

Tag-KEM from Set Partial Domain One-Way Permutations

NASA Astrophysics Data System (ADS)

Abe, Masayuki; Cui, Yang; Imai, Hideki; Kurosawa, Kaoru

Recently a framework called Tag-KEM/DEM was introduced to construct efficient hybrid encryption schemes. Although it is known that generic encode-then-encrypt construction of chosen ciphertext secure public-key encryption also applies to secure Tag-KEM construction and some known encoding method like OAEP can be used for this purpose, it is worth pursuing more efficient encoding method dedicated for Tag-KEM construction. This paper proposes an encoding method that yields efficient Tag-KEM schemes when combined with set partial one-way permutations such as RSA and Rabin's encryption scheme. To our knowledge, this leads to the most practical hybrid encryption scheme of this type. We also present an efficient Tag-KEM which is CCA-secure under general factoring assumption rather than Blum factoring assumption.

First-principles investigations of equilibrium Ca, Mg, Si and O isotope fractionations between silicate melts and minerals

NASA Astrophysics Data System (ADS)

Qi, Y.; Liu, X.; Kang, J.; He, L.

2017-12-01

Equilibrium isotope fractionation factors are essential for using stable isotope data to study many geosciences processes such as planetary differentiation and mantle evolution. The mass-dependent equilibrium isotope fractionation is primarily controlled by the difference in bond energies triggered by the isotope substitution. With the recent advances in computational capabilities, first-principles calculation has become a reliable tool to investigate equilibrium isotopic fractionations, greatly improving our understanding of the factors controlling isotope fractionations. It is important to understand the isotope fractionation between melts and minerals because magmatism is critical for creating and shaping the Earth. However, because isotope fractionation between melts and minerals is small at high temperature, it is difficult to experimentally calibrate such small signature. Due to the disordered and dynamic character of melts, calculations of equilibrium isotope fractionation of melts are more challenging than that for gaseous molecules or minerals. Here, we apply first-principles molecular dynamics method to calculate equilibrium Ca, Mg, Si, and O isotope fractionations between silicate melts and minerals. Our results show that equilibrium Mg, Si, and O isotope fractionations between olivine and pure Mg2SiO4 melt are close to zero at high temperature (e.g. δ26Mgmelt-ol = 0.03 ± 0.04‰, δ30Simelt-ol = -0.06 ± 0.07‰, δ18Omelt-ol = 0.07‰ ± 0.08 at 1500 K). Equilibrium Ca, Mg, Si, and O isotope fractionations between diopside and basalt melt (67% CaMgSi2O6 + 33% CaAl2Si2O8) are also negligible at high temperature (e.g. δ44/40Camelt-cpx = -0.01 ± 0.02‰, δ26Mgmelt-cpx = -0.05 ± 0.14‰, δ30Simelt-cpx = 0.04 ± 0.04‰, δ18Omelt-cpx = 0.03 ± 0.07‰ at 1500 K). These results are consistent with the observations in natural samples that there is no significant Ca, Mg, Si, and O isotope fractionation during mantle partial melting, demonstrating the reliability of our methods. Thus, our results can be used to understand stable isotope fractionation during partial melting of mantle peridotite or fractional crystallization during magmatic differentiation. The first-principles molecular dynamics method is a promising tool to obtain equilibrium fractionation of more isotope systems for complicate liquids.

An Evolutionary Comparison of the Handicap Principle and Hybrid Equilibrium Theories of Signaling

PubMed Central

Kane, Patrick; Zollman, Kevin J. S.

2015-01-01

The handicap principle has come under significant challenge both from empirical studies and from theoretical work. As a result, a number of alternative explanations for honest signaling have been proposed. This paper compares the evolutionary plausibility of one such alternative, the “hybrid equilibrium,” to the handicap principle. We utilize computer simulations to compare these two theories as they are instantiated in Maynard Smith’s Sir Philip Sidney game. We conclude that, when both types of communication are possible, evolution is unlikely to lead to handicap signaling and is far more likely to result in the partially honest signaling predicted by hybrid equilibrium theory. PMID:26348617

Computational methods for reactive transport modeling: A Gibbs energy minimization approach for multiphase equilibrium calculations

NASA Astrophysics Data System (ADS)

Leal, Allan M. M.; Kulik, Dmitrii A.; Kosakowski, Georg

2016-02-01

We present a numerical method for multiphase chemical equilibrium calculations based on a Gibbs energy minimization approach. The method can accurately and efficiently determine the stable phase assemblage at equilibrium independently of the type of phases and species that constitute the chemical system. We have successfully applied our chemical equilibrium algorithm in reactive transport simulations to demonstrate its effective use in computationally intensive applications. We used FEniCS to solve the governing partial differential equations of mass transport in porous media using finite element methods in unstructured meshes. Our equilibrium calculations were benchmarked with GEMS3K, the numerical kernel of the geochemical package GEMS. This allowed us to compare our results with a well-established Gibbs energy minimization algorithm, as well as their performance on every mesh node, at every time step of the transport simulation. The benchmark shows that our novel chemical equilibrium algorithm is accurate, robust, and efficient for reactive transport applications, and it is an improvement over the Gibbs energy minimization algorithm used in GEMS3K. The proposed chemical equilibrium method has been implemented in Reaktoro, a unified framework for modeling chemically reactive systems, which is now used as an alternative numerical kernel of GEMS.

Quantification of γ-aminobutyric acid (GABA) in 1 H MRS volumes composed heterogeneously of grey and white matter.

PubMed

Mikkelsen, Mark; Singh, Krish D; Brealy, Jennifer A; Linden, David E J; Evans, C John

2016-11-01

The quantification of γ-aminobutyric acid (GABA) concentration using localised MRS suffers from partial volume effects related to differences in the intrinsic concentration of GABA in grey (GM) and white (WM) matter. These differences can be represented as a ratio between intrinsic GABA in GM and WM: r M . Individual differences in GM tissue volume can therefore potentially drive apparent concentration differences. Here, a quantification method that corrects for these effects is formulated and empirically validated. Quantification using tissue water as an internal concentration reference has been described previously. Partial volume effects attributed to r M can be accounted for by incorporating into this established method an additional multiplicative correction factor based on measured or literature values of r M weighted by the proportion of GM and WM within tissue-segmented MRS volumes. Simulations were performed to test the sensitivity of this correction using different assumptions of r M taken from previous studies. The tissue correction method was then validated by applying it to an independent dataset of in vivo GABA measurements using an empirically measured value of r M . It was shown that incorrect assumptions of r M can lead to overcorrection and inflation of GABA concentration measurements quantified in volumes composed predominantly of WM. For the independent dataset, GABA concentration was linearly related to GM tissue volume when only the water signal was corrected for partial volume effects. Performing a full correction that additionally accounts for partial volume effects ascribed to r M successfully removed this dependence. With an appropriate assumption of the ratio of intrinsic GABA concentration in GM and WM, GABA measurements can be corrected for partial volume effects, potentially leading to a reduction in between-participant variance, increased power in statistical tests and better discriminability of true effects. Copyright © 2016 John Wiley & Sons, Ltd.

Learning to Predict Combinatorial Structures

NASA Astrophysics Data System (ADS)

Vembu, Shankar

2009-12-01

The major challenge in designing a discriminative learning algorithm for predicting structured data is to address the computational issues arising from the exponential size of the output space. Existing algorithms make different assumptions to ensure efficient, polynomial time estimation of model parameters. For several combinatorial structures, including cycles, partially ordered sets, permutations and other graph classes, these assumptions do not hold. In this thesis, we address the problem of designing learning algorithms for predicting combinatorial structures by introducing two new assumptions: (i) The first assumption is that a particular counting problem can be solved efficiently. The consequence is a generalisation of the classical ridge regression for structured prediction. (ii) The second assumption is that a particular sampling problem can be solved efficiently. The consequence is a new technique for designing and analysing probabilistic structured prediction models. These results can be applied to solve several complex learning problems including but not limited to multi-label classification, multi-category hierarchical classification, and label ranking.

40 CFR 61.341 - Definitions.

Code of Federal Regulations, 2010 CFR

2010-07-01

... to industrial organic chemicals, organic pesticide products, pharmaceutical preparations, paint and allied products, fertilizers, and agricultural chemicals. Examples of chemical manufacturing plants...). Maximum organic vapor pressure means the equilibrium partial pressure exerted by the waste at the...

Robe's restricted problem of 2+2 bodies when the bigger primary is a Roche ellipsoid and the smaller primary is an oblate body

NASA Astrophysics Data System (ADS)

Kaur, Bhavneet; Aggarwal, Rajiv

2014-01-01

In this problem, one of the primaries of mass m 1 is a Roche ellipsoid filled with a homogeneous incompressible fluid of density ρ 1. The smaller primary of mass m 2 is an oblate body outside the Ellipsoid. The third and the fourth bodies (of mass m 3 and m 4 respectively) are small solid spheres of density ρ 3 and ρ 4 respectively inside the Ellipsoid, with the assumption that the mass and the radius of the third and the fourth body are infinitesimal. We assume that m 2 is describing a circle around m 1. The masses m 3 and m 4 mutually attract each other, do not influence the motions of m 1 and m 2 but are influenced by them. We have extended the Robe's restricted three-body problem to 2+2 body problem under the assumption that the fluid body assumes the shape of the Roche ellipsoid (Chandrashekhar in Ellipsoidal figures of equilibrium, Chap. 8, Dover, New York, 1987). We have taken into consideration all the three components of the pressure field in deriving the expression for the buoyancy force viz (i) due to the own gravitational field of the fluid (ii) that originating in the attraction of m 2 (iii) that arising from the centrifugal force. In this paper, equilibrium solutions of m 3 and m 4 and their linear stability are analyzed. We have proved that there exist only six equilibrium solutions of the system, provided they lie within the Roche ellipsoid. In a system where the primaries are considered as Earth-Moon and m 3, m 4 as submarines, the equilibrium solutions of m 3 and m 4 respectively when the displacement is given in the direction of x 1-axis or x 2-axis are unstable.

Breakin' up is hard to do: Fragmentation mechanisms of the 2012 submarine Havre eruption

NASA Astrophysics Data System (ADS)

Mitchell, S. J.; Manga, M.; Houghton, B. F.; Carey, R.

2017-12-01

The production of clastic or effusive material in volcanic eruptions is primarily controlled by if, when and where magma fragments. Assessing conditions for the fragmentation threshold is essential for eruptions with no direct observations, such as those within the deep submarine environment where hydrostatic pressure is considered to suppress bubble expansion and hence, explosive eruptions. The 2012 deep submarine eruption of Havre produced a series of rhyolitic lava flows and domes from vents between 1220 and 650 mbsl, and >1.3 km3 of pumiceous rhyolite clasts erupted at 900 mbsl. Calculated mass discharge rates (106 kg s-1) for the highest-intensity eruptive phase are comparable to subaerial silicic explosive eruptions. However, giant pumiceous clasts on the seafloor with curviplanar surfaces are more consistent with examples of effusive pumiceous lava-dome carapaces. These contradictory observations lead us to theoretically examine conflicting fragmentation mechanisms for Havre magma. Using equilibrium and disequilibrium degassing models, and Havre pre-eruptive conditions determined from geochemical and microtextural studies, we: 1) determine that an equilibrium degassing assumption is valid, as decompression rates are far below those that lead to disequilibrium degassing; and 2) calculate that Havre magma would not reach the critical strain rates sufficient to induce fragmentation within the conduit under hydrostatic vent pressure of 9 MPa. Equilibrium model results are consistent with measurements of modal vesicle diameters and magma vesicularity made on samples recovered by the 2015 MESH expedition. This further validates the equilibrium degassing assumption, but implies that Havre magma did not undergo magmatic fragmentation prior to eruption. We consider brittle fragmentation and the propagation of cracks through a vesicular pumiceous carapace as the mechanism required to fragment Havre magma. In line with calculated high mass discharge rates, we propose that rapidly-ascending, coherent magma quenched by seawater produced large pumiceous blocks above the eruptive vent, but the event was not, namely, an `explosive' eruption.

Phase Equilibria of ``Cu2O''-``FeO''-CaO-MgO-Al2O3 Slags at PO2 of 10-8.5 atm in Equilibrium with Metallic Copper for a Copper Slag Cleaning Production

NASA Astrophysics Data System (ADS)

Henao, Hector M.; Pizarro, Claudio; Font, Jonkion; Moyano, Alex; Hayes, Peter C.; Jak, Evgueni

2010-12-01

Limited data are available on phase equilibria of the multicomponent slag system at the oxygen partial pressures used in the copper smelting, converting, and slag-cleaning processes. Recently, experimental procedures have been developed and have been applied successfully to characterize several complex industrial slags. The experimental procedures involve high-temperature equilibration on a substrate and quenching followed by electron probe X-ray microanalysis. This technique has been used to construct the liquidus for the “Cu2O”-“FeO”-SiO2-based slags with 2 wt pct of CaO, 0.5 wt pct of MgO, and 4.0 wt pct of Al2O3 at controlled oxygen partial pressures in equilibrium with metallic copper. The selected ranges of compositions and temperatures are directly relevant to the copper slag-cleaning processes. The new experimental equilibrium results are presented in the form of ternary sections and as a liquidus temperature vs Fe/SiO2 weight ratio diagram. The experimental results are compared with the FactSage thermodynamic model calculations.

The contributions of interpersonal trauma exposure and world assumptions to predicting dissociation in undergraduates.

PubMed

Lilly, Michelle M

2011-01-01

This study examines the relationship between world assumptions and trauma history in predicting symptoms of dissociation. It was proposed that cognitions related to the safety and benevolence of the world, as well as self-worth, would be related to the presence of dissociative symptoms, the latter of which were theorized to defend against threats to one's sense of safety, meaningfulness, and self-worth. Undergraduates from a midwestern university completed the Multiscale Dissociation Inventory, World Assumptions Scale, and Traumatic Life Events Questionnaire. Consistent with the hypotheses, world assumptions were related to the extent of trauma exposure and interpersonal trauma exposure in the sample but were not significantly related to non-interpersonal trauma exposure. World assumptions acted as a significant partial mediator of the relationship between trauma exposure and dissociation, and this relationship held when interpersonal trauma exposure specifically was considered. The factor structures of dissociation and world assumptions were also examined using principal component analysis, with the benevolence and self-worth factors of the World Assumptions Scale showing the strongest relationships with trauma exposure and dissociation. Clinical implications are discussed.

Partial Deconvolution with Inaccurate Blur Kernel.

PubMed

Ren, Dongwei; Zuo, Wangmeng; Zhang, David; Xu, Jun; Zhang, Lei

2017-10-17

Most non-blind deconvolution methods are developed under the error-free kernel assumption, and are not robust to inaccurate blur kernel. Unfortunately, despite the great progress in blind deconvolution, estimation error remains inevitable during blur kernel estimation. Consequently, severe artifacts such as ringing effects and distortions are likely to be introduced in the non-blind deconvolution stage. In this paper, we tackle this issue by suggesting: (i) a partial map in the Fourier domain for modeling kernel estimation error, and (ii) a partial deconvolution model for robust deblurring with inaccurate blur kernel. The partial map is constructed by detecting the reliable Fourier entries of estimated blur kernel. And partial deconvolution is applied to wavelet-based and learning-based models to suppress the adverse effect of kernel estimation error. Furthermore, an E-M algorithm is developed for estimating the partial map and recovering the latent sharp image alternatively. Experimental results show that our partial deconvolution model is effective in relieving artifacts caused by inaccurate blur kernel, and can achieve favorable deblurring quality on synthetic and real blurry images.Most non-blind deconvolution methods are developed under the error-free kernel assumption, and are not robust to inaccurate blur kernel. Unfortunately, despite the great progress in blind deconvolution, estimation error remains inevitable during blur kernel estimation. Consequently, severe artifacts such as ringing effects and distortions are likely to be introduced in the non-blind deconvolution stage. In this paper, we tackle this issue by suggesting: (i) a partial map in the Fourier domain for modeling kernel estimation error, and (ii) a partial deconvolution model for robust deblurring with inaccurate blur kernel. The partial map is constructed by detecting the reliable Fourier entries of estimated blur kernel. And partial deconvolution is applied to wavelet-based and learning-based models to suppress the adverse effect of kernel estimation error. Furthermore, an E-M algorithm is developed for estimating the partial map and recovering the latent sharp image alternatively. Experimental results show that our partial deconvolution model is effective in relieving artifacts caused by inaccurate blur kernel, and can achieve favorable deblurring quality on synthetic and real blurry images.

A three-parameter two-state model of receptor function that incorporates affinity, efficacy, and signal amplification.

PubMed

Buchwald, Peter

2017-06-01

A generalized model of receptor function is proposed that relies on the essential assumptions of the minimal two-state receptor theory (i.e., ligand binding followed by receptor activation), but uses a different parametrization and allows nonlinear response (transduction) for possible signal amplification. For the most general case, three parameters are used: K d , the classic equilibrium dissociation constant to characterize binding affinity; ε , an intrinsic efficacy to characterize the ability of the bound ligand to activate the receptor (ranging from 0 for an antagonist to 1 for a full agonist); and γ , a gain (amplification) parameter to characterize the nonlinearity of postactivation signal transduction (ranging from 1 for no amplification to infinity). The obtained equation, E/Emax=εγLεγ+1-εL+Kd, resembles that of the operational (Black and Leff) or minimal two-state (del Castillo-Katz) models, E/Emax=τLτ+1L+Kd, with εγ playing a role somewhat similar to that of the τ efficacy parameter of those models, but has several advantages. Its parameters are more intuitive as they are conceptually clearly related to the different steps of binding, activation, and signal transduction (amplification), and they are also better suited for optimization by nonlinear regression. It allows fitting of complex data where receptor binding and response are measured separately and the fractional occupancy and response are mismatched. Unlike the previous models, it is a true generalized model as simplified forms can be reproduced with special cases of its parameters. Such simplified forms can be used on their own to characterize partial agonism, competing partial and full agonists, or signal amplification.

Equilibrium Partitioning Sediment Guidelines (ESGs) for the ...

EPA Pesticide Factsheets

... PLC = partial life-cycle ... 5 ii mini iiiiiiiii iiiiiii mi 1 1 iii mini ii i B : - Benthic vs WQC i— w ~_ ~ _ o° _ -0 ° - - - ii mini iiiiiiiii iiiiiii iiiiiiiii mini ii 0.1 ... PhD thesis. ...

Bulk viscosity of the Lennard-Jones fluid for a wide range of states computed by equilibrium molecular dynamics

NASA Astrophysics Data System (ADS)

Hoheisel, C.; Vogelsang, R.; Schoen, M.

1987-12-01

Accurate data for the bulk viscosity ηv have been obtained by molecular dynamics calculations. Many thermodynamic states of the Lennard-Jones fluid were considered. The Green-Kubo integrand of ηv is analyzed in terms of partial correlation functions constituting the total one. These partial functions behave rather differently from those found for the shear viscosity or the thermal conductivity. Generally the total autocorrelation function of ηv shows a steeper initial decay and a more pronounced long time form than those of the shear viscosity or the thermal conductivity. For states near transition to solid phases, like the pseudotriple point of argon, the Green-Kubo integrand of ηv has a significantly longer ranged time behavior than that of the shear viscosity. Hence, for the latter states, a systematic error is expected for ηv using equilibrium molecular dynamics for its computation.

Local equilibrium of mafic enclaves and granitoids of the Turtle pluton, southeast California: Mineral, chemical, and isotopic evidence

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

Allen, C.M.

Major element and trace element compositions of whole rocks, mineral compositions, and Rb-Sr isotopic compositions of enclave and host granitoid pairs from the Early Cretaceous, calc-alkaline Turtle pluton of southeastern California suggest that the local environmental profoundly affects some enclave types. In the Turtle pluton, where the source of fine-grained, mafic enclaves can be deduced to be magmatic by the presence of partially disaggregated basaltic dikes, mineral chemistry suggests partial or complete local equilibrium among mineral species in the enclave and its host granitoid. Because of local Rb-Sr isotopic equilibration between fine-grained enclaves and host granitoid, one cannot use Srmore » isotopes to distinguish an enclave source independent of its host rocks from an enclave source related to the enclosing pluton. However, preliminary Nd isotopic data suggest an independent, mantle source for enclaves.« less

Plasma Equilibrium in a Magnetic Field with Stochastic Field-Line Trajectories

NASA Astrophysics Data System (ADS)

Krommes, J. A.; Reiman, A. H.

2008-11-01

The nature of plasma equilibrium in a magnetic field with stochastic field lines is examined, expanding upon the ideas first described by Reiman et al. The magnetic partial differential equation (PDE) that determines the equilibrium Pfirsch-Schlüter currents is treated as a passive stochastic PDE for μj/B. Renormalization leads to a stochastic Langevin equation for μ in which the resonances at the rational surfaces are broadened by the stochastic diffusion of the field lines; even weak radial diffusion can significantly affect the equilibrium, which need not be flattened in the stochastic region. Particular attention is paid to satisfying the periodicity constraints in toroidal configurations with sheared magnetic fields. A numerical scheme that couples the renormalized Langevin equation to Ampere's law is described. A. Reiman et al, Nucl. Fusion 47, 572--8 (2007). J. A. Krommes, Phys. Reports 360, 1--351.

Spreading of a pendant liquid drop underneath a textured substrate

NASA Astrophysics Data System (ADS)

Mistry, Aashutosh; Muralidhar, K.

2018-04-01

A pendant drop spreading underneath a partially wetting surface from an initial shape to its final equilibrium configuration and contact angle is studied. A mathematical formulation that quantifies spreading behavior of liquid drops over textured surfaces is discussed. The drop volume and the equilibrium contact angle are treated as parameters in the study. The unbalanced force at the three-phase contact line is modeled as being proportional to the degree of departure from the equilibrium state. Model predictions are verified against the available experimental data in the literature. Results show that the flow dynamics is strongly influenced by the fluid properties, drop volume, and contact angle of the liquid with the partially wetting surface. The drop exhibits rich dynamical behavior including inertial oscillations and gravitational instability, given that gravity tries to detach the drop against wetting contributions. Flow characteristics of drop motion, namely, the radius of the footprint, slip length, and dynamic contact angle in the pendant configuration are presented. Given the interplay among the competing time-dependent forces, a spreading drop can momentarily be destabilized and not achieve a stable equilibrium shape. Instability is then controlled by the initial drop shape as well. The spreading model is used to delineate stable and unstable regimes in the parameter space. Predictions of the drop volume based on the Young-Laplace equation are seen to be conservative relative to the estimates of the dynamical model discussed in the present study.

Analysis of the difference in color development in the dye-binding method due to the kind of buffer solution.

PubMed

Suzuki, Yuji

2006-06-01

In a dye-binding method using a pH indicator, color development has reportedly been affected by the kind of buffer solution used in the color reagent. This phenomenon was analyzed by using a calculation based on the assumption that the anion of the buffer solution also reacts with protein. Color development decreases with increases in the anion concentration of the buffer solution and in the equilibrium constant of the reaction between the anion and protein. The differences in color development due to the kind of buffer solution can be attributed to differences in the equilibrium constant of the reaction forming the anion-protein complex and to the concentration of the anion between the buffer solutions.

Spectrophotometry of comets Giacobini-Zinner and Halley

NASA Technical Reports Server (NTRS)

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

1987-01-01

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

Comment on Birgegard and Sohlberg's (1999) suggestions for research in subliminal psychodynamic activation.

PubMed

Fudin, R

2000-06-01

Methodological changes in subliminal psychodynamic activation experiments based on the assumption that multiletter messages can be encoded automatically (Birgegard & Sohlberg, 1999) are questioned. Their contention that partial experimental messages and appropriate nonsense anagram controls (Fudin, 1986) need not be presented in every experiment is supported, with a reservation. If the difference between responses to the complete message and its control is significant in the predicted direction, then Fudin's procedure should be used. A nonsignificant difference between the response to each partial message and its control is needed to support the assumption of proponents of subliminal psychodynamic activation that successful outcomes are effected by the encoding of the meaning of a complete message. Experiments in subliminal psychodynamic activation can be improved if their methodologies take into account variables that may operate when subliminal stimuli are presented and encoded.

Austenite grain growth simulation considering the solute-drag effect and pinning effect

PubMed Central

Fujiyama, Naoto; Nishibata, Toshinobu; Seki, Akira; Hirata, Hiroyuki; Kojima, Kazuhiro; Ogawa, Kazuhiro

2017-01-01

Abstract The pinning effect is useful for restraining austenite grain growth in low alloy steel and improving heat affected zone toughness in welded joints. We propose a new calculation model for predicting austenite grain growth behavior. The model is mainly comprised of two theories: the solute-drag effect and the pinning effect of TiN precipitates. The calculation of the solute-drag effect is based on the hypothesis that the width of each austenite grain boundary is constant and that the element content maintains equilibrium segregation at the austenite grain boundaries. We used Hillert’s law under the assumption that the austenite grain boundary phase is a liquid so that we could estimate the equilibrium solute concentration at the austenite grain boundaries. The equilibrium solute concentration was calculated using the Thermo-Calc software. Pinning effect was estimated by Nishizawa’s equation. The calculated austenite grain growth at 1473–1673 K showed excellent correspondence with the experimental results. PMID:28179962

The feasibility of equilibria in large ecosystems: A primary but neglected concept in the complexity-stability debate

PubMed Central

Dougoud, Michaël; Rohr, Rudolf P.

2018-01-01

The consensus that complexity begets stability in ecosystems was challenged in the seventies, a result recently extended to ecologically-inspired networks. The approaches assume the existence of a feasible equilibrium, i.e. with positive abundances. However, this key assumption has not been tested. We provide analytical results complemented by simulations which show that equilibrium feasibility vanishes in species rich systems. This result leaves us in the uncomfortable situation in which the existence of a feasible equilibrium assumed in local stability criteria is far from granted. We extend our analyses by changing interaction structure and intensity, and find that feasibility and stability is warranted irrespective of species richness with weak interactions. Interestingly, we find that the dynamical behaviour of ecologically inspired architectures is very different and richer than that of unstructured systems. Our results suggest that a general understanding of ecosystem dynamics requires focusing on the interplay between interaction strength and network architecture. PMID:29420532

Contamination of estuarine water, biota, and sediment by halogenated organic compounds: A field study

USGS Publications Warehouse

Pereira, W.E.; Rostad, C.E.; Chiou, C.T.; Brinton, T.I.; Barber, L.B.; Demcheck, D.K.; Demas, C.R.

1988-01-01

Studies conducted in the vicinity of an industrial outfall in the Calcasieu River estuary, Louisiana, have shown that water, bottom and suspended sediment, and four different species of biota are contaminated with halogenated organic compounds (HOC) including haloarenes. A "salting-out" effect in the estuary moderately enhanced the partitioning tendency of the contaminants into biota and sediments. Contaminant concentrations in water, suspended sediments, and biota were found to be far below the values predicted on the basis of the assumption of phase equilibria with respect to concentrations in bottom sediment. Relative concentration factors of HOC between biota (catfish) and bottom sediment increased with increasing octanol/estuarine water partition coefficients (Kow*), maximizing at log Kow* of about 5, although these ratios were considerably less than equilibrium values. In contrast, contaminant concentrations in water, biota, and suspended sediments were much closer to equilibrium values. Bioconcentration factors of HOC determined on the basis of lipid content for four different biotic species correlated reasonably well with equilibrium triolein/water partition coefficients (Ktw).

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

PubMed Central

Chai, Caichun; Jiang, Jifa

2011-01-01

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

Individual-based models for adaptive diversification in high-dimensional phenotype spaces.

PubMed

Ispolatov, Iaroslav; Madhok, Vaibhav; Doebeli, Michael

2016-02-07

Most theories of evolutionary diversification are based on equilibrium assumptions: they are either based on optimality arguments involving static fitness landscapes, or they assume that populations first evolve to an equilibrium state before diversification occurs, as exemplified by the concept of evolutionary branching points in adaptive dynamics theory. Recent results indicate that adaptive dynamics may often not converge to equilibrium points and instead generate complicated trajectories if evolution takes place in high-dimensional phenotype spaces. Even though some analytical results on diversification in complex phenotype spaces are available, to study this problem in general we need to reconstruct individual-based models from the adaptive dynamics generating the non-equilibrium dynamics. Here we first provide a method to construct individual-based models such that they faithfully reproduce the given adaptive dynamics attractor without diversification. We then show that a propensity to diversify can be introduced by adding Gaussian competition terms that generate frequency dependence while still preserving the same adaptive dynamics. For sufficiently strong competition, the disruptive selection generated by frequency-dependence overcomes the directional evolution along the selection gradient and leads to diversification in phenotypic directions that are orthogonal to the selection gradient. Copyright © 2015 Elsevier Ltd. All rights reserved.

Gyrokinetic Magnetohydrodynamics and the Associated Equilibrium

NASA Astrophysics Data System (ADS)

Lee, W. W.; Hudson, S. R.; Ma, C. H.

2017-10-01

A proposed scheme for the calculations of gyrokinetic MHD and its associated equilibrium is discussed related a recent paper on the subject. The scheme is based on the time-dependent gyrokinetic vorticity equation and parallel Ohm's law, as well as the associated gyrokinetic Ampere's law. This set of equations, in terms of the electrostatic potential, ϕ, and the vector potential, ϕ , supports both spatially varying perpendicular and parallel pressure gradients and their associated currents. The MHD equilibrium can be reached when ϕ -> 0 and A becomes constant in time, which, in turn, gives ∇ . (J|| +J⊥) = 0 and the associated magnetic islands. Examples in simple cylindrical geometry will be given. The present work is partially supported by US DoE Grant DE-AC02-09CH11466.

Computing diffusivities from particle models out of equilibrium

NASA Astrophysics Data System (ADS)

Embacher, Peter; Dirr, Nicolas; Zimmer, Johannes; Reina, Celia

2018-04-01

A new method is proposed to numerically extract the diffusivity of a (typically nonlinear) diffusion equation from underlying stochastic particle systems. The proposed strategy requires the system to be in local equilibrium and have Gaussian fluctuations but it is otherwise allowed to undergo arbitrary out-of-equilibrium evolutions. This could be potentially relevant for particle data obtained from experimental applications. The key idea underlying the method is that finite, yet large, particle systems formally obey stochastic partial differential equations of gradient flow type satisfying a fluctuation-dissipation relation. The strategy is here applied to three classic particle models, namely independent random walkers, a zero-range process and a symmetric simple exclusion process in one space dimension, to allow the comparison with analytic solutions.

Partial cordierite breakdown during post-seismic recovery: the significance of plastic deformation for cation diffusion and metamorphic equilibrium

NASA Astrophysics Data System (ADS)

Büttner, Steffen; Costin, Gelu

2010-05-01

Brittle intra-crystal fracturing occurred during a microseismic event in migmatites of the Ordovician Sierras Pampeanas (NW Argentina), forming micro-shear zones and brittle fragments in cordierite. The seismic event occurred at amphibolite facies P-T conditions under high strain rates (≥ 10-7 s-1). During post-seismic recovery and coarsening of crystal fragments, primary cordierite (XMg=0.65) underwent partial breakdown along the deformation zone, forming a secondary mineral assemblage in an alteration zone along grain boundaries of coarsened crystal fragments. The secondary assemblage is restricted to the recovery zone. The breakdown of primary cordierite (CrdP) is accompanied by the formation of secondary sillimanite, magnetite, staurolite (XMg=0.24, ~0.5 wt% ZnO), quartz, and secondary cordierite (CrdS; XMg=0.70-0.80). CrdS, volumetrically the most important secondary phase, forms by diffusion of Mg and Fe, altering CrdP by Fe loss and uptake of Mg. All other secondary phases form by nucleation. Two simultaneous cordierite breakdown reactions have been balanced using CSpace 1.01: 100 CrdP (XMg 0.65) = 21.8 Sil +12.8 Mag + 33.5 Qtz + 5.6 H2O + 89.1 CrdS (XMg 0.75) 100 CrdP (XMg0.65) = 8.1 Mag + 53.6 Qtz + 4.5 H2O + 8.1 St (XMg0.24) + 83.3 CrdS (XMg 0.75) The bulk chemical major element composition of the alteration zone is nearly identical to the composition of primary cordierite, suggesting that elemental exchange between the alteration zone and the cordierite matrix is limited. However, minor fluid influx, supplying Zn, K, Si, and O is indicated by the composition of staurolite, minor formation of biotite and quartz, and by the oxidation of Fe2+ within the alteration zone. The modal composition of the alteration zone has been determined by point counting, which yields similar results like CSpace results (converted into vol%), and MODAN calculations, which calculates modes based on the average alteration zone composition, and the compositions of secondary phases. The average modal composition of the alteration zone is: 2.3 Sil + 2.0 Mag + 4.3 Qtz + 3.9 St+ 87.5 CrdS (vol%) Thermodynamic modelling of primary cordierite breakdown using Theriak Domino shows that the observed breakdown is possible only in a small P -T window around P =450 MPa and T =555 ° C, which is in good agreement with the retrograde P - T path of the Sierra de Quilmes migmatites. Modes calculated using Theriak Domino are similar to results using descriptive methods (point counting), or methods based on chemistry and petrography (MODAN, CSpace). Since modes predicted on the assumption of petrological equilibrium are close to the observed modes, the breakdown reaction seen in the alteration zone most likely represents conditions of, or close to, thermodynamic equilibrium. The formation of the secondary mineral assemblage in the alteration zone depends upon the efficient supply of cations, essentially Si, Al, Fe and Mg. The bulk composition of new secondary minerals (Qtz, St, Mag, Sil) is enriched in Fe compared to CrdP, whereas CrdS is Fe depleted. The provision of Si and Al required for Sil, Qtz, and St can be assigned to partial cordierite breakdown. The excess Fe needed for Mag and St, and the removal of surplus Mg from CrdP breakdown, depends on Fe-Mg diffusion within CrdS. Since CrdS forms exclusively in the post-seismic recovery zone, we interpret dislocation creep, and hence cation diffusion related to plastic deformation, as the key process for the formation of reaction products reflecting thermodynamic equilibrium.

The Dawn Gravity Investigation at Vesta and Ceres

NASA Technical Reports Server (NTRS)

Konopliv, A. S.; Asmar, S.W.; Bills, B. G.; Mastrodemos, N.; Park, R. S.; Raymond, C. A.; Smith, D. E.; Zuber, M. T.

2011-01-01

The objective of the Dawn gravity investigation is to use high precision X-band Doppler tracking and landmark tracking from optical images to measure the gravity fields of Vesta and Ceres to a half-wavelength surface resolution better than 90-km and 300-km, respectively. Depending on the Doppler tracking assumptions, the gravity field will be determined to somewhere between harmonic degrees 15 and 25 for Vesta and about degree 10 for Ceres. The gravity fields together with shape models determined from Dawn's framing camera constrain models of the interior from the core to the crust. The gravity field is determined jointly with the spin pole location. The second degree harmonics together with assumptions on obliquity or hydrostatic equilibrium may determine the moments of inertia.

Agent-Centric Approach for Cybersecurity Decision-Support with Partial Observability

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

Tipireddy, Ramakrishna; Chatterjee, Samrat; Paulson, Patrick R.

Generating automated cyber resilience policies for real-world settings is a challenging research problem that must account for uncertainties in system state over time and dynamics between attackers and defenders. In addition to understanding attacker and defender motives and tools, and identifying “relevant” system and attack data, it is also critical to develop rigorous mathematical formulations representing the defender’s decision-support problem under uncertainty. Game-theoretic approaches involving cyber resource allocation optimization with Markov decision processes (MDP) have been previously proposed in the literature. Moreover, advancements in reinforcement learning approaches have motivated the development of partially observable stochastic games (POSGs) in various multi-agentmore » problem domains with partial information. Recent advances in cyber-system state space modeling have also generated interest in potential applicability of POSGs for cybersecurity. However, as is the case in strategic card games such as poker, research challenges using game-theoretic approaches for practical cyber defense applications include: 1) solving for equilibrium and designing efficient algorithms for large-scale, general problems; 2) establishing mathematical guarantees that equilibrium exists; 3) handling possible existence of multiple equilibria; and 4) exploitation of opponent weaknesses. Inspired by advances in solving strategic card games while acknowledging practical challenges associated with the use of game-theoretic approaches in cyber settings, this paper proposes an agent-centric approach for cybersecurity decision-support with partial system state observability.« less

Investigation of CNTD Mechanism and its Effect on Microstructural Properties.

DTIC Science & Technology

1980-10-01

Equilibrium Degree of Completion of SiCl4 Reduction 31 as a Function of Temperature, Pressure and Degree ofDilution. 9. Equilibrium Degree of Completion...Disproportionation Study with SiCl4 . A) 500/2500X B) 600/3000X 11. Morphology of Deposit Made in the Silicon Halide 39 Disproportionation Study with SiHCl 3. A...at a constant ratio of SiCl4 to NH 3 of 0.2 (except run #29, see Table A-1 Appendix I). The active gas partial pressure was calculated according to the

Determination of Solvent Effects on Keto-Enol Equilibria of 1,3-Dicarbonyl Compounds Using NMR: Revisiting a Classic Physical Chemistry Experiment

ERIC Educational Resources Information Center

Cook, A. Gilbert; Feltman, Paul M.

2007-01-01

The use of proton NMR to determine the equilibrium position of tautomeric 1,3-dicarbonyl compounds in various solvents has been a classic physical chemistry experiment. We are presenting an expansion of the excellent description of this experiment by Garland, Shoemaker, and Nibler. Often the assumption is made that the keto tautomer is always the…

On the Consequences of Clausius-Duhem Inequality for Electrolyte Solutions

NASA Astrophysics Data System (ADS)

Reis, Martina; Bassi, Adalberto Bono Maurizio Sacchi

2014-03-01

Based on the fundamentals of thermo-statics, non-equilibrium thermodynamics theories frequently employ an entropy inequality, where the entropy flux is collinear to the heat flux, and the entropy supply is proportional to the energy supply. Although this assumption is suitable for many material bodies, e.g. heat-conducting viscous fluids, there is a class of materials for which these assumptions are not valid. By assuming that the entropy flux and the entropy supply are constitutive quantities, in this work it is demonstrated that the entropy flux for a reacting ionic mixture of non-volatile solutes presents a non-collinear term due to the diffusive fluxes. The consequences of the collinearity between the entropy flux and the heat flux, as well as the proportionality of the entropy supply and the energy supply on the stability of chemical systems are also investigated. Furthermore, by considering an electrolyte solution of non-volatile solutes in phase equilibrium with water vapor, and the constitutive nature of the entropy flux, the stability of a vapor-electrolyte solution interface is studied. Despite this work only deals with electrolyte solutions, the results presented can be easily extended to more complex chemical reacting systems. The first author acknowledges financial support from CNPq (National Counsel of Technological and Scientific Development).

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

NASA Astrophysics Data System (ADS)

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

2016-09-01

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

The effect of EIF dynamics on the cryopreservation process of a size distributed cell population.

PubMed

Fadda, S; Briesen, H; Cincotti, A

2011-06-01

Typical mathematical modeling of cryopreservation of cell suspensions assumes a thermodynamic equilibrium between the ice and liquid water in the extracellular solution. This work investigates the validity of this assumption by introducing a population balance approach for dynamic extracellular ice formation (EIF) in the absence of any cryo-protectant agent (CPA). The population balance model reflects nucleation and diffusion-limited growth in the suspending solution whose driving forces are evaluated in the relevant phase diagram. This population balance description of the extracellular compartment has been coupled to a model recently proposed in the literature [Fadda et al., AIChE Journal, 56, 2173-2185, (2010)], which is capable of quantitatively describing and predicting internal ice formation (IIF) inside the cells. The cells are characterized by a size distribution (i.e. through another population balance), thus overcoming the classic view of a population of identically sized cells. From the comparison of the system behavior in terms of the dynamics of the cell size distribution it can be concluded that the assumption of a thermodynamic equilibrium in the extracellular compartment is not always justified. Depending on the cooling rate, the dynamics of EIF needs to be considered. Copyright © 2011 Elsevier Inc. All rights reserved.

Particle deposition in human respiratory system: deposition of concentrated hygroscopic aerosols.

PubMed

Varghese, Suresh K; Gangamma, S

2009-06-01

In the nearly saturated human respiratory tract, the presence of water-soluble substances in the inhaled aerosols can cause change in the size distribution of the particles. This consequently alters the lung deposition profiles of the inhaled airborne particles. Similarly, the presence of high concentration of hygroscopic aerosols also affects the water vapor and temperature profiles in the respiratory tract. A model is presented to analyze these effects in human respiratory system. The model solves simultaneously the heat and mass transfer equations to determine the size evolution of respirable particles and gas-phase properties within human respiratory tract. First, the model predictions for nonhygroscopic aerosols are compared with experimental results. The model results are compared with experimental results of sodium chloride particles. The model reproduces the major features of the experimental data. The water vapor profile is significantly modified only when a high concentration of particles is present. The model is used to study the effect of equilibrium assumptions on particle deposition. Simulations show that an infinite dilution solution assumption to calculate the saturation equilibrium over droplet could induce errors in estimating particle growth. This error is significant in the case of particles of size greater than 1 mum and at number concentrations higher than 10(5)/cm(3).

The role of local populations within a landscape context: Defining and classifying sources and sinks

USGS Publications Warehouse

Runge, J.P.; Runge, M.C.; Nichols, J.D.

2006-01-01

The interaction of local populations has been the focus of an increasing number of studies in the past 30 years. The study of source-sink dynamics has especially generated much interest. Many of the criteria used to distinguish sources and sinks incorporate the process of apparent survival (i.e., the combined probability of true survival and site fidelity) but not emigration. These criteria implicitly treat emigration as mortality, thus biasing the classification of sources and sinks in a manner that could lead to flawed habitat management. Some of the same criteria require rather restrictive assumptions about population equilibrium that, when violated, can also generate misleading inference. Here, we expand on a criterion (denoted ?contribution? or Cr) that incorporates successful emigration in differentiating sources and sinks and that makes no restrictive assumptions about dispersal or equilibrium processes in populations of interest. The metric Cr is rooted in the theory of matrix population models, yet it also contains clearly specified parameters that have been estimated in previous empirical research. We suggest that estimates of emigration are important for delineating sources and sinks and, more generally, for evaluating how local populations interact to generate overall system dynamics. This suggestion has direct implications for issues such as species conservation and habitat management.

Oxygen partial pressure sensor

DOEpatents

Dees, D.W.

1994-09-06

A method for detecting oxygen partial pressure and an oxygen partial pressure sensor are provided. The method for measuring oxygen partial pressure includes contacting oxygen to a solid oxide electrolyte and measuring the subsequent change in electrical conductivity of the solid oxide electrolyte. A solid oxide electrolyte is utilized that contacts both a porous electrode and a nonporous electrode. The electrical conductivity of the solid oxide electrolyte is affected when oxygen from an exhaust stream permeates through the porous electrode to establish an equilibrium of oxygen anions in the electrolyte, thereby displacing electrons throughout the electrolyte to form an electron gradient. By adapting the two electrodes to sense a voltage potential between them, the change in electrolyte conductivity due to oxygen presence can be measured. 1 fig.

Oxygen partial pressure sensor

DOEpatents

Dees, Dennis W.

1994-01-01

A method for detecting oxygen partial pressure and an oxygen partial pressure sensor are provided. The method for measuring oxygen partial pressure includes contacting oxygen to a solid oxide electrolyte and measuring the subsequent change in electrical conductivity of the solid oxide electrolyte. A solid oxide electrolyte is utilized that contacts both a porous electrode and a nonporous electrode. The electrical conductivity of the solid oxide electrolyte is affected when oxygen from an exhaust stream permeates through the porous electrode to establish an equilibrium of oxygen anions in the electrolyte, thereby displacing electrons throughout the electrolyte to form an electron gradient. By adapting the two electrodes to sense a voltage potential between them, the change in electrolyte conductivity due to oxygen presence can be measured.

Thermodynamic Investigation of the Effect of Interface Curvature on the Solid-Liquid Equilibrium and Eutectic Point of Binary Mixtures.

PubMed

Liu, Fanghui; Zargarzadeh, Leila; Chung, Hyun-Joong; Elliott, Janet A W

2017-10-12

Thermodynamic phase behavior is affected by curved interfaces in micro- and nanoscale systems. For example, capillary freezing point depression is associated with the pressure difference between the solid and liquid phases caused by interface curvature. In this study, the thermal, mechanical, and chemical equilibrium conditions are derived for binary solid-liquid equilibrium with a curved solid-liquid interface due to confinement in a capillary. This derivation shows the equivalence of the most general forms of the Gibbs-Thomson and Ostwald-Freundlich equations. As an example, the effect of curvature on solid-liquid equilibrium is explained quantitatively for the water/glycerol system. Considering the effect of a curved solid-liquid interface, a complete solid-liquid phase diagram is developed over a range of concentrations for the water/glycerol system (including the freezing of pure water or precipitation of pure glycerol depending on the concentration of the solution). This phase diagram is compared with the traditional phase diagram in which the assumption of a flat solid-liquid interface is made. We show the extent to which nanoscale interface curvature can affect the composition-dependent freezing and precipitating processes, as well as the change in the eutectic point temperature and concentration with interface curvature. Understanding the effect of curvature on solid-liquid equilibrium in nanoscale capillaries has applications in the food industry, soil science, cryobiology, nanoporous materials, and various nanoscience fields.

Disordering of ultra thin WO3 films by high-energy ions

NASA Astrophysics Data System (ADS)

Matsunami, N.; Kato, M.; Sataka, M.; Okayasu, S.

2017-10-01

We have studied disordering or atomic structure modification of ultra thin WO3 films under impact of high-energy ions with non-equilibrium and equilibrium charge incidence, by means of X-ray diffraction (XRD). WO3 films were prepared by thermal oxidation of W deposited on MgO substrate. Film thickness obtained by Rutherford backscattering spectrometry (RBS) is as low as 2 nm. Smoothness of film surface was observed by atomic force microscopy. It is found that the ratio of XRD intensity degradation per 90 MeV Ni+10 ion (the incident charge is lower than the equilibrium charge) to that per 90 MeV Ni ion with the equilibrium charge depends on the film thickness. Also, film thickness dependence is observed for 100 MeV Xe+14. By comparison of the experimental result with a simple model calculation based on the assumption that the mean charge of ions along the depth follows a saturation curve with power-law approximation to the charge dependent electronic stopping power, the characteristic length attaining the equilibrium charge is obtained to be ∼7 nm for 90 MeV Ni+10 ion incidence or the electron loss cross section of ∼1016 cm2, demonstrating that disordering of ultra WO3 films has been observed and a fundamental quantity can be derived through material modification.

Phase equilibrium constraints on the origin of basalts, picrites, and komatiites

NASA Astrophysics Data System (ADS)

Herzberg, C.; O'Hara, M. J.

1998-07-01

Experimental phase equilibrium studies at pressures ranging from 1 atm to 10 GPa are sufficient to constrain the origin of igneous rocks formed along oceanic ridges and in hotspots. The major element geochemistry of MORB is dominated by partial crystallization at low pressures in the oceanic crust and uppermost mantle, forcing compliance with liquid compositions in low-pressure cotectic equilibrium with olivine, plagioclase and often augite too; parental magmas to MORB formed by partial melting, mixing, and pooling have not survived these effects. Similarly, picrites and komatiites can transform to basalts by partial crystallization in the crust and lithosphere. However, parental picrites and komatiites that were successful in erupting to the surface typically have compositions that can be matched to experimentally-observed anhydrous primary magmas in equilibrium with harzburgite [L+Ol+Opx] at 3.0 to 4.5 GPa. This pressure is likely to represent an average for pooled magmas that collected at the top of a plume head as it flattened below the lithosphere. There is substantial uniformity in the normative olivine content of primary magmas at all depths in a plume melt column, and this results in pooled komatiitic magmas that are equally uniform in normative olivine. However, the imposition of pressure above 3 GPa produces picrites and komatiites with variations in normative enstatite and Al 2O 3 that reveal plume potential temperature and depths of initial melting. Hotter plumes begin to melt deeper than cooler plumes, yielding picrites and komatiites that are enriched in normative enstatite and depleted in Al 2O 3 because of a deeper column within which orthopyroxene can dissolve during decompression. Pressures of initial melting span the 4 to 10 GPa range, increasing in the following order: Iceland, Hawaii, Gorgona, Belingwe, Barberton. Parental komatiites and picrites from a single plume also exhibit internal variability in normative enstatite and Al 2O 3, indicating either a poorly mixed partial melt aggregation process in the plume or the imposition of partial crystallization of olivine-orthopyroxenite on a well-mixed parental magma. Plume shape and thermal structure can also influence the petrology and geochemistry of picrites and komatiites. Liquids extracted from harzburgite residues [L+Ol+Opx] will dominate magmatism in a plume head, and can erupt to form komatiites in oceanic plateaus. Liquids extracted from garnet peridotite residues in a plume axis will gain in importance when the plume head partially solidifies and is removed from the hotspot by a moving lithosphere, as is the case for Hawaii. The paradoxical involvement of garnet indicated by the heavy rare earth elements in picrites that otherwise have a harzburgite signature in Hawaii can be explained by the mixing and collection of magmas from the plume axis. Volcanic rocks from Hawaii and Gorgona and xenoliths from cratonic mantle provide evidence for the importance of partial crystallization of plume magmas when they encounter a cold lithosphere. Harzburgite residua and olivine-orthopyroxene cumulates formed in plumes can yield compositionally distinct lithospheric mantle which is buoyant, and this could have provided an important foundation for the stabilization of the first continents.

Communication: Towards first principles theory of relaxation in supercooled liquids formulated in terms of cooperative motion.

PubMed

Freed, Karl F

2014-10-14

A general theory of the long time, low temperature dynamics of glass-forming fluids remains elusive despite the almost 20 years since the famous pronouncement by the Nobel Laureate P. W. Anderson, "The deepest and most interesting unsolved problem in solid state theory is probably the theory of the nature of glass and the glass transition" [Science 267, 1615 (1995)]. While recent work indicates that Adam-Gibbs theory (AGT) provides a framework for computing the structural relaxation time of supercooled fluids and for analyzing the properties of the cooperatively rearranging dynamical strings observed in low temperature molecular dynamics simulations, the heuristic nature of AGT has impeded general acceptance due to the lack of a first principles derivation [G. Adam and J. H. Gibbs, J. Chem. Phys. 43, 139 (1965)]. This deficiency is rectified here by a statistical mechanical derivation of AGT that uses transition state theory and the assumption that the transition state is composed of elementary excitations of a string-like form. The strings are assumed to form in equilibrium with the mobile particles in the fluid. Hence, transition state theory requires the strings to be in mutual equilibrium and thus to have the size distribution of a self-assembling system, in accord with the simulations and analyses of Douglas and co-workers. The average relaxation rate is computed as a grand canonical ensemble average over all string sizes, and use of the previously determined relation between configurational entropy and the average cluster size in several model equilibrium self-associating systems produces the AGT expression in a manner enabling further extensions and more fundamental tests of the assumptions.

Communication: Towards first principles theory of relaxation in supercooled liquids formulated in terms of cooperative motion

NASA Astrophysics Data System (ADS)

Freed, Karl F.

2014-10-01

A general theory of the long time, low temperature dynamics of glass-forming fluids remains elusive despite the almost 20 years since the famous pronouncement by the Nobel Laureate P. W. Anderson, "The deepest and most interesting unsolved problem in solid state theory is probably the theory of the nature of glass and the glass transition" [Science 267, 1615 (1995)]. While recent work indicates that Adam-Gibbs theory (AGT) provides a framework for computing the structural relaxation time of supercooled fluids and for analyzing the properties of the cooperatively rearranging dynamical strings observed in low temperature molecular dynamics simulations, the heuristic nature of AGT has impeded general acceptance due to the lack of a first principles derivation [G. Adam and J. H. Gibbs, J. Chem. Phys. 43, 139 (1965)]. This deficiency is rectified here by a statistical mechanical derivation of AGT that uses transition state theory and the assumption that the transition state is composed of elementary excitations of a string-like form. The strings are assumed to form in equilibrium with the mobile particles in the fluid. Hence, transition state theory requires the strings to be in mutual equilibrium and thus to have the size distribution of a self-assembling system, in accord with the simulations and analyses of Douglas and co-workers. The average relaxation rate is computed as a grand canonical ensemble average over all string sizes, and use of the previously determined relation between configurational entropy and the average cluster size in several model equilibrium self-associating systems produces the AGT expression in a manner enabling further extensions and more fundamental tests of the assumptions.

Communication: Towards first principles theory of relaxation in supercooled liquids formulated in terms of cooperative motion

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

Freed, Karl F., E-mail: freed@uchicago.edu

A general theory of the long time, low temperature dynamics of glass-forming fluids remains elusive despite the almost 20 years since the famous pronouncement by the Nobel Laureate P. W. Anderson, “The deepest and most interesting unsolved problem in solid state theory is probably the theory of the nature of glass and the glass transition” [Science 267, 1615 (1995)]. While recent work indicates that Adam-Gibbs theory (AGT) provides a framework for computing the structural relaxation time of supercooled fluids and for analyzing the properties of the cooperatively rearranging dynamical strings observed in low temperature molecular dynamics simulations, the heuristic naturemore » of AGT has impeded general acceptance due to the lack of a first principles derivation [G. Adam and J. H. Gibbs, J. Chem. Phys. 43, 139 (1965)]. This deficiency is rectified here by a statistical mechanical derivation of AGT that uses transition state theory and the assumption that the transition state is composed of elementary excitations of a string-like form. The strings are assumed to form in equilibrium with the mobile particles in the fluid. Hence, transition state theory requires the strings to be in mutual equilibrium and thus to have the size distribution of a self-assembling system, in accord with the simulations and analyses of Douglas and co-workers. The average relaxation rate is computed as a grand canonical ensemble average over all string sizes, and use of the previously determined relation between configurational entropy and the average cluster size in several model equilibrium self-associating systems produces the AGT expression in a manner enabling further extensions and more fundamental tests of the assumptions.« less

Electron transfer between cytochrome. alpha. and copper A in cytochrome c oxidase: A perturbed equilibrium study

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

Morgan, J.E.; Li, P.M.; Jang, D.J.

1989-08-22

Intramolecular electron transfer in partially reduced cytochrome c oxidase has been studied by the perturbed equilibrium method. The authors have prepared a three-electron-reduced, CO-inhibited form of the enzyme in which cytochrome a and copper A are partially reduced and in an intramolecular redox equilibrium. When these samples were irradiated with a nitrogen laser to photodissociate the bound CO, changes in absorbance at 598 and 830 nm were observed which were consistent with a fast electron transfer from cytochrome a to copper A. The absorbance changes at 598 nm gave an apparent rate of 17,000 {plus minus} 2,000 s{sup {minus}1} (1more » {sigma}), at pH 7.0 and 25.5{degree}C. These changes were not observed in either the CO mixed-valence or the CO-inhibited fully reduced forms of the enzyme. The rate was fastest at about pH 8.0, falling off toward both lower and higher pHs. There was a small but clear temperature dependence. The process was also observed in the cytochrome c-cytochrome c oxidase high-affinity complex. The electron equilibration measured between cytochrome {alpha} and copper A is far faster than any rate measured or inferred previously for this process.« less

Retrieval Analysis of the Emission Spectrum of WASP-12b: Sensitivity of Outcomes to Prior Assumptions and Implications for Formation History

NASA Astrophysics Data System (ADS)

Oreshenko, Maria; Lavie, Baptiste; Grimm, Simon L.; Tsai, Shang-Min; Malik, Matej; Demory, Brice-Olivier; Mordasini, Christoph; Alibert, Yann; Benz, Willy; Quanz, Sascha P.; Trotta, Roberto; Heng, Kevin

2017-09-01

We analyze the emission spectrum of the hot Jupiter WASP-12b using our HELIOS-R retrieval code and HELIOS-K opacity calculator. When interpreting Hubble and Spitzer data, the retrieval outcomes are found to be prior-dominated. When the prior distributions of the molecular abundances are assumed to be log-uniform, the volume mixing ratio of HCN is found to be implausibly high. A VULCAN chemical kinetics model of WASP-12b suggests that chemical equilibrium is a reasonable assumption even when atmospheric mixing is implausibly rigorous. Guided by (exo)planet formation theory, we set Gaussian priors on the elemental abundances of carbon, oxygen, and nitrogen with the Gaussian peaks being centered on the measured C/H, O/H, and N/H values of the star. By enforcing chemical equilibrium, we find substellar O/H and stellar to slightly superstellar C/H for the dayside atmosphere of WASP-12b. The superstellar carbon-to-oxygen ratio is just above unity, regardless of whether clouds are included in the retrieval analysis, consistent with Madhusudhan et al. Furthermore, whether a temperature inversion exists in the atmosphere depends on one’s assumption for the Gaussian width of the priors. Our retrieved posterior distributions are consistent with the formation of WASP-12b in a solar-composition protoplanetary disk, beyond the water iceline, via gravitational instability or pebble accretion (without core erosion) and migration inward to its present orbital location via a disk-free mechanism, and are inconsistent with both in situ formation and core accretion with disk migration, as predicted by Madhusudhan et al. We predict that the interpretation of James Webb Space Telescope WASP-12b data will not be prior-dominated.

Simulated precipitation diurnal cycles over East Asia using different CAPE-based convective closure schemes in WRF model

NASA Astrophysics Data System (ADS)

Yang, Ben; Zhou, Yang; Zhang, Yaocun; Huang, Anning; Qian, Yun; Zhang, Lujun

2018-03-01

Closure assumption in convection parameterization is critical for reasonably modeling the precipitation diurnal variation in climate models. This study evaluates the precipitation diurnal cycles over East Asia during the summer of 2008 simulated with three convective available potential energy (CAPE) based closure assumptions, i.e. CAPE-relaxing (CR), quasi-equilibrium (QE), and free-troposphere QE (FTQE) and investigates the impacts of planetary boundary layer (PBL) mixing, advection, and radiation on the simulation by using the weather research and forecasting model. The sensitivity of precipitation diurnal cycle to PBL vertical resolution is also examined. Results show that the precipitation diurnal cycles simulated with different closures all exhibit large biases over land and the simulation with FTQE closure agrees best with observation. In the simulation with QE closure, the intensified PBL mixing after sunrise is responsible for the late-morning peak of convective precipitation, while in the simulation with FTQE closure, convective precipitation is mainly controlled by advection cooling. The relative contributions of different processes to precipitation formation are functions of rainfall intensity. In the simulation with CR closure, the dynamical equilibrium in the free troposphere still can be reached, implying the complex cause-effect relationship between atmospheric motion and convection. For simulations in which total CAPE is consumed for the closures, daytime precipitation decreases with increased PBL resolution because thinner model layer produces lower convection starting layer, leading to stronger downdraft cooling and CAPE consumption. The sensitivity of the diurnal peak time of precipitation to closure assumption can also be modulated by changes in PBL vertical resolution. The results of this study help us better understand the impacts of various processes on the precipitation diurnal cycle simulation.

Retrieval Analysis of the Emission Spectrum of WASP-12b: Sensitivity of Outcomes to Prior Assumptions and Implications for Formation History

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

Oreshenko, Maria; Lavie, Baptiste; Grimm, Simon L.

We analyze the emission spectrum of the hot Jupiter WASP-12b using our HELIOS-R retrieval code and HELIOS-K opacity calculator. When interpreting Hubble and Spitzer data, the retrieval outcomes are found to be prior-dominated. When the prior distributions of the molecular abundances are assumed to be log-uniform, the volume mixing ratio of HCN is found to be implausibly high. A VULCAN chemical kinetics model of WASP-12b suggests that chemical equilibrium is a reasonable assumption even when atmospheric mixing is implausibly rigorous. Guided by (exo)planet formation theory, we set Gaussian priors on the elemental abundances of carbon, oxygen, and nitrogen with themore » Gaussian peaks being centered on the measured C/H, O/H, and N/H values of the star. By enforcing chemical equilibrium, we find substellar O/H and stellar to slightly superstellar C/H for the dayside atmosphere of WASP-12b. The superstellar carbon-to-oxygen ratio is just above unity, regardless of whether clouds are included in the retrieval analysis, consistent with Madhusudhan et al. Furthermore, whether a temperature inversion exists in the atmosphere depends on one’s assumption for the Gaussian width of the priors. Our retrieved posterior distributions are consistent with the formation of WASP-12b in a solar-composition protoplanetary disk, beyond the water iceline, via gravitational instability or pebble accretion (without core erosion) and migration inward to its present orbital location via a disk-free mechanism, and are inconsistent with both in situ formation and core accretion with disk migration, as predicted by Madhusudhan et al. We predict that the interpretation of James Webb Space Telescope WASP-12b data will not be prior-dominated.« less

The free energies of partially open coronal magnetic fields

NASA Technical Reports Server (NTRS)

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

1993-01-01

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

Identifying demand for health resources using waiting times information.

PubMed

Blundell, R; Windmeijer, F

2000-09-01

In this paper the differences in average waiting times are utilized to identify the determinants of demand for health services. The equilibrium waiting time framework is used, but the full equilibrium assumption is relaxed by selecting areas with low waiting times and by estimating a (semi-)parametric selection model. Determinants of supply are used as instruments for the endogeneity of waiting times. A model for the demand for acute services at the ward level in the UK is estimated. The model estimates, and their implications for health service allocations in the UK, are contrasted against more standard allocation models. The present results show that it is critically important to account for rationing by waiting times when identifying needs from care utilization data. Copyright 2000 John Wiley & Sons, Ltd.

Disease Extinction Versus Persistence in Discrete-Time Epidemic Models.

PubMed

van den Driessche, P; Yakubu, Abdul-Aziz

2018-04-12

We focus on discrete-time infectious disease models in populations that are governed by constant, geometric, Beverton-Holt or Ricker demographic equations, and give a method for computing the basic reproduction number, [Formula: see text]. When [Formula: see text] and the demographic population dynamics are asymptotically constant or under geometric growth (non-oscillatory), we prove global asymptotic stability of the disease-free equilibrium of the disease models. Under the same demographic assumption, when [Formula: see text], we prove uniform persistence of the disease. We apply our theoretical results to specific discrete-time epidemic models that are formulated for SEIR infections, cholera in humans and anthrax in animals. Our simulations show that a unique endemic equilibrium of each of the three specific disease models is asymptotically stable whenever [Formula: see text].

Charged drop dynamics experiment using an electrostatic-acoustic hybrid system

NASA Technical Reports Server (NTRS)

Rhim, W. K.; Chung, S. K.; Trinh, E. H.; Elleman, D. D.

1987-01-01

The design and the performance of an electrostatic-acoustic hybrid system and its application to a charge drop rotation experiment are presented. This system can levitate a charged drop electrostatically and induce drop rotation or oscillation by imposing an acoustic torque or an oscillating acoustic pressure. Using this system, the equilibrium shapes and stability of a rotating charged drop were experimentally investigated. A 3 mm size water drop was rotated as a rigid body and its gyrostatic equilibrium shapes were observed. Families of axisymmetric shapes, two-lobed shapes, and eventual fissioning have been observed. With the assumption of 'effective surface tension' in which the surface charge simply modified the surface tension of neutral liquid, the results agree exceptionally well with the Brown and Scriven's (1980) prediction for uncharged drops.

Efficient estimation of diffusion during dendritic solidification

NASA Technical Reports Server (NTRS)

Yeum, K. S.; Poirier, D. R.; Laxmanan, V.

1989-01-01

A very efficient finite difference method has been developed to estimate the solute redistribution during solidification with diffusion in the solid. This method is validated by comparing the computed results with the results of an analytical solution derived by Kobayashi (1988) for the assumptions of a constant diffusion coefficient, a constant equilibrium partition ratio, and a parabolic rate of the advancement of the solid/liquid interface. The flexibility of the method is demonstrated by applying it to the dendritic solidification of a Pb-15 wt pct Sn alloy, for which the equilibrium partition ratio and diffusion coefficient vary substantially during solidification. The fraction eutectic at the end of solidification is also obtained by estimating the fraction solid, in greater resolution, where the concentration of solute in the interdendritic liquid reaches the eutectic composition of the alloy.

Towards understanding the guessing game: a dynamical systems’ perspective

NASA Astrophysics Data System (ADS)

Reimann, Stefan

2004-08-01

The so-called “Guessing Game” or α-Beauty Contest serves as a paradigmatic conceptual framework for competitive price formation on financial markets beyond traditional equilibrium finance. It highlights features that are reasonable to consider when dealing with price formation on real markets. Nonetheless this game is still poorly understood. We propose a model which is essentially based on two assumptions: (1) players consider intervals rather than exact numbers to cope with incomplete knowledge and (2) players iteratively update their recent guesses. It provides an explanation for typical patterns observed in real data, such as the strict positivity of outcomes in the 1-shot setting, the skew background distribution of guessed numbers, as well as the polynomial convergence towards the game-theoretic Nash equilibrium in the iterative setting.

Wash-out in N{sub 2}-dominated leptogenesis

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

Hahn-Woernle, F., E-mail: fhahnwo@mppmu.mpg.de

2010-08-01

We study the wash-out of a cosmological baryon asymmetry produced via leptogenesis by subsequent interactions. Therefore we focus on a scenario in which a lepton asymmetry is established in the out-of-equilibrium decays of the next-to-lightest right-handed neutrino. We apply the full classical Boltzmann equations without the assumption of kinetic equilibrium and including all quantum statistical factors to calculate the wash-out of the lepton asymmetry by interactions of the lightest right-handed state. We include scattering processes with top quarks in our analysis. This is of particular interest since the wash-out is enhanced by scatterings and the use of mode equations withmore » quantum statistical distribution functions. In this way we provide a restriction on the parameter space for this scenario.« less

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.

TIME-DEPENDENT COROTATION RESONANCE IN BARRED GALAXIES

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

Wu, Yu-Ting; Taam, Ronald E.; Pfenniger, Daniel, E-mail: ytwu@asiaa.sinica.edu.tw, E-mail: daniel.pfenniger@unige.ch, E-mail: taam@asiaa.sinica.edu.tw

2016-10-20

The effective potential neighboring the corotation resonance region in barred galaxies is shown to be strongly time-dependent in any rotating frame, due to the competition of nearby perturbations of similar strengths with differing rotation speeds. Contrary to the generally adopted assumption that in the bar rotating frame the corotation region should possess four stationary equilibrium points (Lagrange points), with high quality N -body simulations, we localize the instantaneous equilibrium points (EPs) and find that they circulate or oscillate broadly in azimuth with respect to the pattern speeds of the inner or outer perturbations. This implies that at the particle levelmore » the Jacobi integral is not well conserved around the corotation radius. That is, angular momentum exchanges decouple from energy exchanges, enhancing the chaotic diffusion of stars through the corotation region.« less

Incorporation of a Chemical Equilibrium Equation of State into LOCI-Chem

NASA Technical Reports Server (NTRS)

Cox, Carey F.

2005-01-01

Renewed interest in development of advanced high-speed transport, reentry vehicles and propulsion systems has led to a resurgence of research into high speed aerodynamics. As this flow regime is typically dominated by hot reacting gaseous flow, efficient models for the characteristic chemical activity are necessary for accurate and cost effective analysis and design of aerodynamic vehicles that transit this regime. The LOCI-Chem code recently developed by Ed Luke at Mississippi State University for NASA/MSFC and used by NASA/MSFC and SSC represents an important step in providing an accurate, efficient computational tool for the simulation of reacting flows through the use of finite-rate kinetics [3]. Finite rate chemistry however, requires the solution of an additional N-1 species mass conservation equations with source terms involving reaction kinetics that are not fully understood. In the equilibrium limit, where the reaction rates approach infinity, these equations become very stiff. Through the use of the assumption of local chemical equilibrium the set of governing equations is reduced back to the usual gas dynamic equations, and thus requires less computation, while still allowing for the inclusion of reacting flow phenomenology. The incorporation of a chemical equilibrium equation of state module into the LOCI-Chem code was the primary objective of the current research. The major goals of the project were: (1) the development of a chemical equilibrium composition solver, and (2) the incorporation of chemical equilibrium solver into LOCI-Chem. Due to time and resource constraints, code optimization was not considered unless it was important to the proper functioning of the code.

GENESIS: new self-consistent models of exoplanetary spectra

NASA Astrophysics Data System (ADS)

Gandhi, Siddharth; Madhusudhan, Nikku

2017-12-01

We are entering the era of high-precision and high-resolution spectroscopy of exoplanets. Such observations herald the need for robust self-consistent spectral models of exoplanetary atmospheres to investigate intricate atmospheric processes and to make observable predictions. Spectral models of plane-parallel exoplanetary atmospheres exist, mostly adapted from other astrophysical applications, with different levels of sophistication and accuracy. There is a growing need for a new generation of models custom-built for exoplanets and incorporating state-of-the-art numerical methods and opacities. The present work is a step in this direction. Here we introduce GENESIS, a plane-parallel, self-consistent, line-by-line exoplanetary atmospheric modelling code that includes (a) formal solution of radiative transfer using the Feautrier method, (b) radiative-convective equilibrium with temperature correction based on the Rybicki linearization scheme, (c) latest absorption cross-sections, and (d) internal flux and external irradiation, under the assumptions of hydrostatic equilibrium, local thermodynamic equilibrium and thermochemical equilibrium. We demonstrate the code here with cloud-free models of giant exoplanetary atmospheres over a range of equilibrium temperatures, metallicities, C/O ratios and spanning non-irradiated and irradiated planets, with and without thermal inversions. We provide the community with theoretical emergent spectra and pressure-temperature profiles over this range, along with those for several known hot Jupiters. The code can generate self-consistent spectra at high resolution and has the potential to be integrated into general circulation and non-equilibrium chemistry models as it is optimized for efficiency and convergence. GENESIS paves the way for high-fidelity remote sensing of exoplanetary atmospheres at high resolution with current and upcoming observations.

Global dynamics of non-equilibrium gliding in animals.

PubMed

Yeaton, Isaac J; Socha, John J; Ross, Shane D

2017-03-17

Gliding flight-moving horizontally downward through the air without power-has evolved in a broad diversity of taxa and serves numerous ecologically relevant functions such as predator escape, expanding foraging locations, and finding mates, and has been suggested as an evolutionary pathway to powered flight. Historically, gliding has been conceptualized using the idealized conditions of equilibrium, in which the net aerodynamic force on the glider balances its weight. While this assumption is appealing for its simplicity, recent studies of glide trajectories have shown that equilibrium gliding is not the norm for most species. Furthermore, equilibrium theory neglects the aerodynamic differences between species, as well as how a glider can modify its glide path using control. To investigate non-equilibrium glide behavior, we developed a reduced-order model of gliding that accounts for self-similarity in the equations of motion, such that the lift and drag characteristics alone determine the glide trajectory. From analysis of velocity polar diagrams of horizontal and vertical velocity from several gliding species, we find that pitch angle, the angle between the horizontal and chord line, is a control parameter that can be exploited to modulate glide angle and glide speed. Varying pitch results in changing locations of equilibrium glide configurations in the velocity polar diagram that govern passive glide dynamics. Such analyses provide a new mechanism of interspecies comparison and tools to understand experimentally-measured kinematics data and theory. In addition, this analysis suggests that the lift and drag characteristics of aerial and aquatic autonomous gliders can be engineered to passively alter glide trajectories with minimal control effort.

Pseudo almost periodic solutions to some systems of nonlinear hyperbolic second-order partial differential equations

NASA Astrophysics Data System (ADS)

Al-Islam, Najja Shakir

In this Dissertation, the existence of pseudo almost periodic solutions to some systems of nonlinear hyperbolic second-order partial differential equations is established. For that, (Al-Islam [4]) is first studied and then obtained under some suitable assumptions. That is, the existence of pseudo almost periodic solutions to a hyperbolic second-order partial differential equation with delay. The second-order partial differential equation (1) represents a mathematical model for the dynamics of gas absorption, given by uxt+a x,tux=Cx,t,u x,t , u0,t=4 t, 1 where a : [0, L] x RR , C : [0, L] x R x RR , and ϕ : RR are (jointly) continuous functions ( t being the greatest integer function) and L > 0. The results in this Dissertation generalize those of Poorkarimi and Wiener [22]. Secondly, a generalization of the above-mentioned system consisting of the non-linear hyperbolic second-order partial differential equation uxt+a x,tux+bx,t ut+cx,tu=f x,t,u, x∈ 0,L,t∈ R, 2 equipped with the boundary conditions ux,0 =40x, u0,t=u 0t, uxx,0=y 0x, x∈0,L, t∈R, 3 where a, b, c : [0, L ] x RR and f : [0, L] x R x RR are (jointly) continuous functions is studied. Under some suitable assumptions, the existence and uniqueness of pseudo almost periodic solutions to particular cases, as well as the general case of the second-order hyperbolic partial differential equation (2) are studied. The results of all studies contained within this text extend those obtained by Aziz and Meyers [6] in the periodic setting.

Experimental measurement of binding energy, selectivity, and allostery using fluctuation theorems.

PubMed

Camunas-Soler, Joan; Alemany, Anna; Ritort, Felix

2017-01-27

Thermodynamic bulk measurements of binding reactions rely on the validity of the law of mass action and the assumption of a dilute solution. Yet, important biological systems such as allosteric ligand-receptor binding, macromolecular crowding, or misfolded molecules may not follow these assumptions and may require a particular reaction model. Here we introduce a fluctuation theorem for ligand binding and an experimental approach using single-molecule force spectroscopy to determine binding energies, selectivity, and allostery of nucleic acids and peptides in a model-independent fashion. A similar approach could be used for proteins. This work extends the use of fluctuation theorems beyond unimolecular folding reactions, bridging the thermodynamics of small systems and the basic laws of chemical equilibrium. Copyright © 2017, American Association for the Advancement of Science.

Comparison of the Nernst-Planck model and the Poisson-Boltzmann model for electroosmotic flows in microchannels.

PubMed

Park, H M; Lee, J S; Kim, T W

2007-11-15

In the analysis of electroosmotic flows, the internal electric potential is usually modeled by the Poisson-Boltzmann equation. The Poisson-Boltzmann equation is derived from the assumption of thermodynamic equilibrium where the ionic distributions are not affected by fluid flows. Although this is a reasonable assumption for steady electroosmotic flows through straight microchannels, there are some important cases where convective transport of ions has nontrivial effects. In these cases, it is necessary to adopt the Nernst-Planck equation instead of the Poisson-Boltzmann equation to model the internal electric field. In the present work, the predictions of the Nernst-Planck equation are compared with those of the Poisson-Boltzmann equation for electroosmotic flows in various microchannels where the convective transport of ions is not negligible.

Systems design study of the Pioneer Venus spacecraft. Appendices to volume 1, section 7 (part 2 of 3). [procedures for predicting aeroheating environment of Venus entry probes

NASA Technical Reports Server (NTRS)

1973-01-01

The procedures for predicting the aeroheating environment of Venus entry probes are outlined. After some consideration, a number of assumptions were adopted in order to make the prediction techniques tractable. Among these assumptions are thermochemical equilibrium, uncoupled radiative and convective processes, and uncoupled ablation products effects. The single strip method of integral relations, appropriately constrained, is shown to provide adequate inviscid results as a basis for heating calculations on blunt configurations. Techniques for prediction of the laminar, transitional, and turbulent convective environment are outlined and shown to agree with data. The prediction of radiative heating in C, N, and O gas mixtures is discussed and a practical scheme adopted. A comparison with LRC calculations is made.

Algebraic and geometric structures of analytic partial differential equations

NASA Astrophysics Data System (ADS)

Kaptsov, O. V.

2016-11-01

We study the problem of the compatibility of nonlinear partial differential equations. We introduce the algebra of convergent power series, the module of derivations of this algebra, and the module of Pfaffian forms. Systems of differential equations are given by power series in the space of infinite jets. We develop a technique for studying the compatibility of differential systems analogous to the Gröbner bases. Using certain assumptions, we prove that compatible systems generate infinite manifolds.

Pre-Flight Ground Testing of the Full-Scale HIFiRE-1 at Fully Duplicated Flight Conditions

DTIC Science & Technology

2008-05-14

survey rake installed in the test section to measure X ... -------- pitot pressure, static pressure and stagnation point heat transfer in . the...equilibrium at Figure 17. Photograph of Pitot Rake Assembly all points. This is a safe assumption, as the pressures and Mounted Inside Test Section of...measurement technique in supersonic and hypersonic test facilities, and the small size of the sensing element coupled with the insulating substrate

A Method of Determining the Equilibrium Performance and the Stability of an Engine Equipped with an Exhaust Turbosupercharger

NASA Technical Reports Server (NTRS)

Rea, James Buchanan

1941-01-01

The performance of an exhaust turbine driving a supercharger is investigated by means of a sample calculation based on reasonable assumptions for the purpose of determining whether the assumed installation is stable with respect to changes in the mass of gas handled, boost pressure, etc. The arrangement was found to be stable throughout the entire range of operation. The method developed can be generally applied.

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

NASA Astrophysics Data System (ADS)

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

2017-08-01

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

Does shaking increase the pressure inside a bottle of champagne?

PubMed

Vreme, A; Pouligny, B; Nadal, F; Liger-Belair, G

2015-02-01

Colas, beers and sparkling wines are all concentrated solutions of carbon dioxide in aqueous solvents. Any such carbonated liquid is ordinarily conditioned inside a closed bottle or a metal can as a liquid-gas 2-phase system. At thermodynamic equilibrium, the partial pressure of carbon-dioxide in the gas phase and its concentration in the liquid are proportional (Henry's law). In practical conditions and use (transport, opening of the container, exterior temperature change, etc.), Henry's equilibrium can be perturbed. The goal of this paper is to describe and understand how the system responds to such perturbations and evolves towards a new equilibrium state. Formally, we investigate the dynamics around Henry's equilibrium of a closed system, through dedicated experiments and modeling. We focus on the response to a sudden pressure change and to mechanical shaking (the latter point inspired the article's title). Observations are rationalized through basic considerations including molecular diffusion, bubble dynamics (based on Epstein-Plesset theory) and chemi-convective hydrodynamic instabilities. Copyright © 2014 Elsevier Inc. All rights reserved.

Experimental Investigation of Gas/Slag/Matte/Spinel Equilibria in the Cu-Fe-O-S-Si System at 1473 K (1200 °C) and P(SO2) = 0.25 atm

NASA Astrophysics Data System (ADS)

Hidayat, Taufiq; Fallah-Mehrjardi, Ata; Hayes, Peter C.; Jak, Evgueni

2018-04-01

New experimental data were obtained on the gas/slag/matte/spinel equilibria in the Cu-Fe-O-S-Si system at 1473 K (1200 °C) and P(SO2) = 0.25 atm covering Cu concentrations in matte between 42 and 78 wt pct Cu. Accurate measurements were obtained using high-temperature equilibration and the rapid quenching technique, followed by electron-probe X-ray microanalysis of equilibrium phase compositions. The use of spinel substrates made to support the samples ensures equilibrium with this primary phase solid, eliminates crucible contamination, and facilitates direct gas-condensed phase equilibrium and high quenching rates. Particular attention was given to the confirmation of the achievement of equilibrium. The results quantify the relationship between Cu in matte and oxygen partial pressure, sulfur in matte, oxygen in matte, Fe/SiO2 at slag liquidus, sulfur in slag, and dissolved copper in slag.

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.

Reactive solute transport in streams: 1. Development of an equilibrium- based model

USGS Publications Warehouse

Runkel, Robert L.; Bencala, Kenneth E.; Broshears, Robert E.; Chapra, Steven C.

1996-01-01

An equilibrium-based solute transport model is developed for the simulation of trace metal fate and transport in streams. The model is formed by coupling a solute transport model with a chemical equilibrium submodel based on MINTEQ. The solute transport model considers the physical processes of advection, dispersion, lateral inflow, and transient storage, while the equilibrium submodel considers the speciation and complexation of aqueous species, precipitation/dissolution and sorption. Within the model, reactions in the water column may result in the formation of solid phases (precipitates and sorbed species) that are subject to downstream transport and settling processes. Solid phases on the streambed may also interact with the water column through dissolution and sorption/desorption reactions. Consideration of both mobile (water-borne) and immobile (streambed) solid phases requires a unique set of governing differential equations and solution techniques that are developed herein. The partial differential equations describing physical transport and the algebraic equations describing chemical equilibria are coupled using the sequential iteration approach.

A MODEL FOR THE TEAR FILM AND OCULAR SURFACE TEMPERATURE FOR PARTIAL BLINKS

PubMed Central

Deng, Quan; Braun, R. J.; Driscoll, T. A.; King-Smith, P. E.

2015-01-01

In this paper, we investigate the dynamics of tear film and the associated temperature variation for partial blinks. We investigate the mechanism of fluid supply during partial blink cycles, and compare the film thickness with observation in vivo. We find that varying the thickness of the fluid layer beneath the moving upper lid improves the agreement for the in vivo measurement of tear film thickness after a half blink. By examining the flux of the fluid, we provide an explanation of this assumption. We also investigate the temperature dynamics both at the ocular surface and inside the simulated anterior chamber. Our simulation results suggest that the ocular surface temperature readjusts rapidly to normal temperature distribution after partial blinks. PMID:25635242

SUPECA kinetics for scaling redox reactions in networks of mixed substrates and consumers and an example application to aerobic soil respiration

DOE PAGES

Tang, Jin-Yun; Riley, William J.

2017-09-05

Several land biogeochemical models used for studying carbon–climate feedbacks have begun explicitly representing microbial dynamics. However, to our knowledge, there has been no theoretical work on how to achieve a consistent scaling of the complex biogeochemical reactions from microbial individuals to populations, communities, and interactions with plants and mineral soils. We focus here on developing a mathematical formulation of the substrate–consumer relationships for consumer-mediated redox reactions of the form A +  B E→  products, where products could be, e.g., microbial biomass or bioproducts. Under the quasi-steady-state approximation, these substrate–consumer relationships can be formulated as the computationally difficult full equilibrium chemistrymore » problem or approximated analytically with the dual Monod (DM) or synthesizing unit (SU) kinetics. We find that DM kinetics is scaling inconsistently for reaction networks because (1) substrate limitations are not considered, (2) contradictory assumptions are made regarding the substrate processing rate when transitioning from single- to multi-substrate redox reactions, and (3) the product generation rate cannot be scaled from one to multiple substrates. In contrast, SU kinetics consistently scales the product generation rate from one to multiple substrates but predicts unrealistic results as consumer abundances reach large values with respect to their substrates. We attribute this deficit to SU's failure to incorporate substrate limitation in its derivation. To address these issues, we propose SUPECA (SU plus the equilibrium chemistry approximation – ECA) kinetics, which consistently imposes substrate and consumer mass balance constraints. We show that SUPECA kinetics satisfies the partition principle, i.e., scaling invariance across a network of an arbitrary number of reactions (e.g., as in Newton's law of motion and Dalton's law of partial pressures). We tested SUPECA kinetics with the equilibrium chemistry solution for some simple problems and found SUPECA outperformed SU kinetics. As an example application, we show that a steady-state SUPECA-based approach predicted an aerobic soil respiration moisture response function that agreed well with laboratory observations. We conclude that, as an extension to SU and ECA kinetics, SUPECA provides a robust mathematical representation of complex soil substrate–consumer interactions and can be applied to improve Earth system model (ESM) land models.« less

SUPECA kinetics for scaling redox reactions in networks of mixed substrates and consumers and an example application to aerobic soil respiration

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

Tang, Jin-Yun; Riley, William J.

Several land biogeochemical models used for studying carbon–climate feedbacks have begun explicitly representing microbial dynamics. However, to our knowledge, there has been no theoretical work on how to achieve a consistent scaling of the complex biogeochemical reactions from microbial individuals to populations, communities, and interactions with plants and mineral soils. We focus here on developing a mathematical formulation of the substrate–consumer relationships for consumer-mediated redox reactions of the form A +  B E→  products, where products could be, e.g., microbial biomass or bioproducts. Under the quasi-steady-state approximation, these substrate–consumer relationships can be formulated as the computationally difficult full equilibrium chemistrymore » problem or approximated analytically with the dual Monod (DM) or synthesizing unit (SU) kinetics. We find that DM kinetics is scaling inconsistently for reaction networks because (1) substrate limitations are not considered, (2) contradictory assumptions are made regarding the substrate processing rate when transitioning from single- to multi-substrate redox reactions, and (3) the product generation rate cannot be scaled from one to multiple substrates. In contrast, SU kinetics consistently scales the product generation rate from one to multiple substrates but predicts unrealistic results as consumer abundances reach large values with respect to their substrates. We attribute this deficit to SU's failure to incorporate substrate limitation in its derivation. To address these issues, we propose SUPECA (SU plus the equilibrium chemistry approximation – ECA) kinetics, which consistently imposes substrate and consumer mass balance constraints. We show that SUPECA kinetics satisfies the partition principle, i.e., scaling invariance across a network of an arbitrary number of reactions (e.g., as in Newton's law of motion and Dalton's law of partial pressures). We tested SUPECA kinetics with the equilibrium chemistry solution for some simple problems and found SUPECA outperformed SU kinetics. As an example application, we show that a steady-state SUPECA-based approach predicted an aerobic soil respiration moisture response function that agreed well with laboratory observations. We conclude that, as an extension to SU and ECA kinetics, SUPECA provides a robust mathematical representation of complex soil substrate–consumer interactions and can be applied to improve Earth system model (ESM) land models.« less

SUPECA kinetics for scaling redox reactions in networks of mixed substrates and consumers and an example application to aerobic soil respiration

NASA Astrophysics Data System (ADS)

Tang, Jin-Yun; Riley, William J.

2017-09-01

Several land biogeochemical models used for studying carbon-climate feedbacks have begun explicitly representing microbial dynamics. However, to our knowledge, there has been no theoretical work on how to achieve a consistent scaling of the complex biogeochemical reactions from microbial individuals to populations, communities, and interactions with plants and mineral soils. We focus here on developing a mathematical formulation of the substrate-consumer relationships for consumer-mediated redox reactions of the form A + BE→ products, where products could be, e.g., microbial biomass or bioproducts. Under the quasi-steady-state approximation, these substrate-consumer relationships can be formulated as the computationally difficult full equilibrium chemistry problem or approximated analytically with the dual Monod (DM) or synthesizing unit (SU) kinetics. We find that DM kinetics is scaling inconsistently for reaction networks because (1) substrate limitations are not considered, (2) contradictory assumptions are made regarding the substrate processing rate when transitioning from single- to multi-substrate redox reactions, and (3) the product generation rate cannot be scaled from one to multiple substrates. In contrast, SU kinetics consistently scales the product generation rate from one to multiple substrates but predicts unrealistic results as consumer abundances reach large values with respect to their substrates. We attribute this deficit to SU's failure to incorporate substrate limitation in its derivation. To address these issues, we propose SUPECA (SU plus the equilibrium chemistry approximation - ECA) kinetics, which consistently imposes substrate and consumer mass balance constraints. We show that SUPECA kinetics satisfies the partition principle, i.e., scaling invariance across a network of an arbitrary number of reactions (e.g., as in Newton's law of motion and Dalton's law of partial pressures). We tested SUPECA kinetics with the equilibrium chemistry solution for some simple problems and found SUPECA outperformed SU kinetics. As an example application, we show that a steady-state SUPECA-based approach predicted an aerobic soil respiration moisture response function that agreed well with laboratory observations. We conclude that, as an extension to SU and ECA kinetics, SUPECA provides a robust mathematical representation of complex soil substrate-consumer interactions and can be applied to improve Earth system model (ESM) land models.