Directory of Open Access Journals (Sweden)
Christopher P. Paolini
2012-01-01
Full Text Available The ideal gas (IG model is probably the most well-known gas models in engineering thermodynamics. In this paper, we extend the IG model into an ideal gas equilibrium (IGE model mixture model by incorporating chemical equilibrium calculations as part of the state evaluation. Through a simple graphical interface, users can set the atomic composition of a gas mixture. We have integrated this model into a thermodynamic web portal TEST (http://thermofluids.sdsu.edu/ that contains Java applets for various models for properties of pure substances. In the state panel of the IGE model, the known thermodynamic properties are entered. For a given pressure and temperature, the mixture's Gibbs function is minimized subject to atomic constraints and the equilibrium composition along with thermodynamic properties of the mixture are calculated and displayed. What is unique about this approach is that equilibrium computations are performed in the background, without requiring any major change in the familiar user interface used in other state daemons. Properties calculated by this equilibrium state daemon are compared with results from other established applications such as NASA CEA and STANJAN. Also, two different algorithms, an iterative approach and a direct approach based on minimizing different thermodynamic functions in different situation, are compared.
Equilibrium models and variational inequalities
Konnov, Igor
2007-01-01
The concept of equilibrium plays a central role in various applied sciences, such as physics (especially, mechanics), economics, engineering, transportation, sociology, chemistry, biology and other fields. If one can formulate the equilibrium problem in the form of a mathematical model, solutions of the corresponding problem can be used for forecasting the future behavior of very complex systems and, also, for correcting the the current state of the system under control. This book presents a unifying look on different equilibrium concepts in economics, including several models from related sciences.- Presents a unifying look on different equilibrium concepts and also the present state of investigations in this field- Describes static and dynamic input-output models, Walras, Cassel-Wald, spatial price, auction market, oligopolistic equilibrium models, transportation and migration equilibrium models- Covers the basics of theory and solution methods both for the complementarity and variational inequality probl...
A Multiperiod Equilibrium Pricing Model
Directory of Open Access Journals (Sweden)
Minsuk Kwak
2014-01-01
Full Text Available We propose an equilibrium pricing model in a dynamic multiperiod stochastic framework with uncertain income. There are one tradable risky asset (stock/commodity, one nontradable underlying (temperature, and also a contingent claim (weather derivative written on the tradable risky asset and the nontradable underlying in the market. The price of the contingent claim is priced in equilibrium by optimal strategies of representative agent and market clearing condition. The risk preferences are of exponential type with a stochastic coefficient of risk aversion. Both subgame perfect strategy and naive strategy are considered and the corresponding equilibrium prices are derived. From the numerical result we examine how the equilibrium prices vary in response to changes in model parameters and highlight the importance of our equilibrium pricing principle.
General Equilibrium Models: Improving the Microeconomics Classroom
Nicholson, Walter; Westhoff, Frank
2009-01-01
General equilibrium models now play important roles in many fields of economics including tax policy, environmental regulation, international trade, and economic development. The intermediate microeconomics classroom has not kept pace with these trends, however. Microeconomics textbooks primarily focus on the insights that can be drawn from the…
Non-equilibrium modelling of distillation
Wesselingh, JA; Darton, R
1997-01-01
There are nasty conceptual problems in the classical way of describing distillation columns via equilibrium stages, and efficiencies or HETP's. We can nowadays avoid these problems by simulating the behaviour of a complete column in one go using a non-equilibrium model. Such a model has phase
A Multi Period Equilibrium Pricing Model
Pirvu, Traian A
2012-01-01
In this paper, we propose an equilibrium pricing model in a dynamic multi-period stochastic framework with uncertain income streams. In an incomplete market, there exist two traded risky assets (e.g. stock/commodity and weather derivative) and a non-traded underlying (e.g. temperature). The risk preferences are of exponential (CARA) type with a stochastic coefficient of risk aversion. Both time consistent and time inconsistent trading strategies are considered. We obtain the equilibriums prices of a contingent claim written on the risky asset and non-traded underlying. By running numerical experiments we examine how the equilibriums prices vary in response to changes in model parameters.
An analytical model of crater count equilibrium
Hirabayashi, Masatoshi; Minton, David A.; Fassett, Caleb I.
2017-06-01
Crater count equilibrium occurs when new craters form at the same rate that old craters are erased, such that the total number of observable impacts remains constant. Despite substantial efforts to understand this process, there remain many unsolved problems. Here, we propose an analytical model that describes how a heavily cratered surface reaches a state of crater count equilibrium. The proposed model formulates three physical processes contributing to crater count equilibrium: cookie-cutting (simple, geometric overlap), ejecta-blanketing, and sandblasting (diffusive erosion). These three processes are modeled using a degradation parameter that describes the efficiency for a new crater to erase old craters. The flexibility of our newly developed model allows us to represent the processes that underlie crater count equilibrium problems. The results show that when the slope of the production function is steeper than that of the equilibrium state, the power law of the equilibrium slope is independent of that of the production function slope. We apply our model to the cratering conditions in the Sinus Medii region and at the Apollo 15 landing site on the Moon and demonstrate that a consistent degradation parameterization can successfully be determined based on the empirical results of these regions. Further developments of this model will enable us to better understand the surface evolution of airless bodies due to impact bombardment.
Rumor Propagation Model: An Equilibrium Study
Directory of Open Access Journals (Sweden)
José Roberto C. Piqueira
2010-01-01
information is analogous phenomena. Here, in an analogy with the SIR (Susceptible-Infected-Removed epidemiological model, the ISS (Ignorant-Spreader-Stifler rumor spreading model is studied. By using concepts from the Dynamical Systems Theory, stability of equilibrium points is established, according to propagation parameters and initial conditions. Some numerical experiments are conducted in order to validate the model.
Micro Data and General Equilibrium Models
DEFF Research Database (Denmark)
Browning, Martin; Hansen, Lars Peter; Heckman, James J.
1999-01-01
Dynamic general equilibrium models are required to evaluate policies applied at the national level. To use these models to make quantitative forecasts requires knowledge of an extensive array of parameter values for the economy at large. This essay describes the parameters required for different ...
Return to equilibrium in the XY model
Energy Technology Data Exchange (ETDEWEB)
Hume, L.; Robinson, D.W.
1986-09-01
We prove that the locally perturbed XY model returns to equilibrium under the unperturbed evolution but the unperturbed model does not necessarily approach equilibrium under the perturbed evolution. In fact this latter property is false for perturbation by a local magnetization. The failure is directly attributable to the formation of bound states. If the perturbation is quadratic these problems are reduced to spectral analysis of the one-particle Hamiltonian. We demonstrate that the perturbed Hamiltonian has a finite set of eigenvalues of finite multiplicity together with some absolutely continuous spectrum. Eigenvalues can occur in the continuum if, and only if, the perturbation dislocates the system. Singular continuous spectrum cannot occur.
A General Thermal Equilibrium Discharge Flow Model
Institute of Scientific and Technical Information of China (English)
ZHAO; Min-fu; ZHANG; Dong-xu; LV; Yu-feng
2015-01-01
In isentropic and thermal equilibrium assumptions,a discharge flow model was derived,which unified the rules of normal temperature water discharge,high temperature and high pressure water discharge,two-phase critical flow,saturated steam and superheated steam critical
Modeling market equilibrium for transboundary environmental problem
Kryazhimskii, A.; Nentjes, A.; Shybaiev, S; Tarasyev, A.
2001-01-01
We model the international negotiations on acid deposition reduction in Europe as a multiplayer non-cooperative normal form game. The equilibrium combining the properties of Nash equilibria and Pareto-optimal outcomes, is studied. We prove its existence and investigate a dynamic combined best reply-
Estimating Dynamic Equilibrium Models using Macro and Financial Data
DEFF Research Database (Denmark)
Christensen, Bent Jesper; Posch, Olaf; van der Wel, Michel
We show that including financial market data at daily frequency, along with macro series at standard lower frequency, facilitates statistical inference on structural parameters in dynamic equilibrium models. Our continuous-time formulation conveniently accounts for the difference in observation...... of the estimators and estimate the model using 20 years of U.S. macro and financial data....
Phylogenies support out-of-equilibrium models of biodiversity.
Manceau, Marc; Lambert, Amaury; Morlon, Hélène
2015-04-01
There is a long tradition in ecology of studying models of biodiversity at equilibrium. These models, including the influential Neutral Theory of Biodiversity, have been successful at predicting major macroecological patterns, such as species abundance distributions. But they have failed to predict macroevolutionary patterns, such as those captured in phylogenetic trees. Here, we develop a model of biodiversity in which all individuals have identical demographic rates, metacommunity size is allowed to vary stochastically according to population dynamics, and speciation arises naturally from the accumulation of point mutations. We show that this model generates phylogenies matching those observed in nature if the metacommunity is out of equilibrium. We develop a likelihood inference framework that allows fitting our model to empirical phylogenies, and apply this framework to various mammalian families. Our results corroborate the hypothesis that biodiversity dynamics are out of equilibrium.
A Monetary Equilibrium Model with Transactions Costs
Julio J. Rotemberg
1982-01-01
This paper presents the competitive equilibrium of an economy in which people hold money for transactions purposes. It studies both the steady states which result from different rates of monetary expansion and the effects of such non-steady state events as an open market operation. Even though the model features no uncertainty and perfect foresight, open market operations affect aggregate output. In particular, a simultaneous increase in money and governmental holdings of capital temporarily ...
A Monetary Equilibrium Model with Transactions Costs
Julio J. Rotemberg
1982-01-01
This paper presents the competitive equilibrium of an economy in which people hold money for transactions purposes. It studies both the steady states which result from different rates of monetary expansion and the effects of such non-steady state events as an open market operation. Even though the model features no uncertainty and perfect foresight, open market operations affect aggregate output. In particular, a simultaneous increase in money and governmental holdings of capital temporarily ...
The canonical equilibrium of constrained molecular models
Echenique, Pablo; García-Risueño, Pablo
2011-01-01
In order to increase the efficiency of the computer simulation of biological molecules, it is very common to impose holonomic constraints on the fastest degrees of freedom; normally bond lengths, but also possibly bond angles. However, as any other element that affects the physical model, the imposition of constraints must be assessed from the point of view of accuracy: both the dynamics and the equilibrium statistical mechanics are model-dependent, and they will be changed if constraints are used. In this review, we investigate the accuracy of constrained models at the level of the equilibrium statistical mechanics distributions produced by the different dynamics. We carefully derive the canonical equilibrium distributions of both the constrained and unconstrained dynamics, comparing the two of them by means of a "stiff" approximation to the latter. We do so both in the case of flexible and hard constraints, i.e., when the value of the constrained coordinates depends on the conformation and when it is a cons...
Sedimentation-diffusion equilibrium of binary mixtures of charged colloids including volume effects
Biesheuvel, P.M.; Lyklema, J.
2005-01-01
We describe the sedimentation-diffusion equilibrium of binary mixtures of charged colloids in the presence of small ions and for non-dilute conditions, by extending the work of Biben and Hansen (1994 J. Phys.: Condens. Matter 6 A345). For a monocomponent system, they included a Carnahan-Starling har
Multicomponent Equilibrium Models for Testing Geothermometry Approaches
Energy Technology Data Exchange (ETDEWEB)
Carl D. Palmer; Robert W. Smith; Travis L. McLing
2013-02-01
Geothermometry is an important tool for estimating deep reservoir temperature from the geochemical composition of shallower and cooler waters. The underlying assumption of geothermometry is that the waters collected from shallow wells and seeps maintain a chemical signature that reflects equilibrium in the deeper reservoir. Many of the geothermometers used in practice are based on correlation between water temperatures and composition or using thermodynamic calculations based a subset (typically silica, cations or cation ratios) of the dissolved constituents. An alternative approach is to use complete water compositions and equilibrium geochemical modeling to calculate the degree of disequilibrium (saturation index) for large number of potential reservoir minerals as a function of temperature. We have constructed several “forward” geochemical models using The Geochemist’s Workbench to simulate the change in chemical composition of reservoir fluids as they migrate toward the surface. These models explicitly account for the formation (mass and composition) of a steam phase and equilibrium partitioning of volatile components (e.g., CO2, H2S, and H2) into the steam as a result of pressure decreases associated with upward fluid migration from depth. We use the synthetic data generated from these simulations to determine the advantages and limitations of various geothermometry and optimization approaches for estimating the likely conditions (e.g., temperature, pCO2) to which the water was exposed in the deep subsurface. We demonstrate the magnitude of errors that can result from boiling, loss of volatiles, and analytical error from sampling and instrumental analysis. The estimated reservoir temperatures for these scenarios are also compared to conventional geothermometers. These results can help improve estimation of geothermal resource temperature during exploration and early development.
Fuel management of the HTR-10 including the equilibrium state and the running-in phase
Energy Technology Data Exchange (ETDEWEB)
Yang Yongwei E-mail: maoc@te.tsinghua.edu.cn; Luo Zhengpei; Jing Xingqing; Wu Zongxin
2002-10-01
The mode of fuel management of the HTR-10 was studied, including the simulation of the fuel shuffling process and the measurement of the burnup of a fuel element. The prior consideration was the design of the equilibrium state. Based on this the fuel loading of the initial core and the fuel shuffling mode from the initial core through the running-in phase into the equilibrium state were studied. The code system VSOP was used for the physical layout of the HTR-10 at the equilibrium state and in the running-in phase. For the equilibrium state, in order to lessen the difference between the peak and the average burnup, 5-fuel-passage-through-the-core was chosen for the fuel management. The average burnup of the spent fuel for the equilibrium core is 80000 MWd t{sup -1}, and the peak value of it is less than 100000 MWd t{sup -1} when the burnup of the recycled fuel element is under 72000 MWd t{sup -1}. The mixture of fuel element and graphite element was used for the initial core loading, the volume fractions of the fuel and the graphite elements were 0.57 and 0.43, respectively. During the running-in phase, the volume fraction of graphite will decrease with the fresh fuel elements being loaded from the top of the core and the graphite elements discharged from the bottom of the core. The fuel shuffling mode is similar to that of the equilibrium state. The burnup limit of recycled fuel element is also 72000 MWd t{sup -1} and the peak burnup is less than 100000 MWd t{sup -1}. Finally the core will be full of fuel elements with a certain profile of burnup and reaches the equilibrium state. According to the characteristics of the pebble-bed high temperature gas-cooled reactor, a calibrating method of concentration of {sup 137}Cs was proposed for the measurement of fuel burnup.
Equilibrium statistical mechanics of lattice models
Lavis, David A
2015-01-01
Most interesting and difficult problems in equilibrium statistical mechanics concern models which exhibit phase transitions. For graduate students and more experienced researchers this book provides an invaluable reference source of approximate and exact solutions for a comprehensive range of such models. Part I contains background material on classical thermodynamics and statistical mechanics, together with a classification and survey of lattice models. The geometry of phase transitions is described and scaling theory is used to introduce critical exponents and scaling laws. An introduction is given to finite-size scaling, conformal invariance and Schramm—Loewner evolution. Part II contains accounts of classical mean-field methods. The parallels between Landau expansions and catastrophe theory are discussed and Ginzburg—Landau theory is introduced. The extension of mean-field theory to higher-orders is explored using the Kikuchi—Hijmans—De Boer hierarchy of approximations. In Part III the use of alge...
MHD Turbulent Mixing Layers: Equilibrium Cooling Models
Esquivel, A; Cho, J; Lazarian, A; Leitner, S N
2006-01-01
We present models of turbulent mixing at the boundaries between hot (T~10^{6-7} K) and warm material (T~10^4 K) in the interstellar medium, using a three-dimensional magnetohydrodynamical code, with radiative cooling. The source of turbulence in our simulations is a Kelvin-Helmholtz instability, produced by shear between the two media. We found, that because the growth rate of the large scale modes in the instability is rather slow, it takes a significant amount of time (~1 Myr) for turbulence to produce effective mixing. We find that the total column densities of the highly ionized species (C IV, N V, and O VI) per interface (assuming ionization equilibrium) are similar to previous steady-state non-equilibrium ionization models, but grow slowly from log N ~10^{11} to a few 10^{12} cm^{-2} as the interface evolves. However, the column density ratios can differ significantly from previous estimates, with an order of magnitude variation in N(C IV)/N(O VI) as the mixing develops.
Management Model of Resources Equilibrium Distribution among Overlapping-Generations
Institute of Scientific and Technical Information of China (English)
Jiang Xuemin; Li Ling
2004-01-01
The overlapping generation models the western scholars have designed from various perspectives to address different kinds of issues do not reflect Chinese emerging political and economic problems, and cannot be entirely and blindly applied to Chinese practical situation. In this paper the authors endeavor to incorporate some western scholars' research results into their own research findings to present overlapping generations model theory in a new perspective through establishing an overlapping generations theory on population including articulation of concepts and theorems of biological generation, economic generation and social generation and the overlapping periods in biological generation and two overlapping periods in economic generation among three generations. This management model with equilibrium distribution of resource wealth includes overlapping generations length model (δ),equilibrium transfer model (θ) and a complete model on equilibrium distribution among generations (δ-θ).The model provides quantitative basis for the creation of resource management system, and fills in a theoretical gap in this discipline in China. Besides,it furnishes a new methodology and manipulable tool for Chinese government to establish a comprehensive management information bank for many sectors such as economic trade, population, science and technology, education, human resource, natural resource and environment, agriculture, forestry,industry, mining and energy.
Mathematical models and equilibrium in irreversible microeconomics
Directory of Open Access Journals (Sweden)
Anatoly M. Tsirlin
2010-07-01
Full Text Available A set of equilibrium states in a system consisting of economic agents, economic reservoirs, and firms is considered. Methods of irreversible microeconomics are used. We show that direct sale/purchase leads to an equilibrium state which depends upon the coefficients of supply/demand functions. To reach the unique equilibrium state it is necessary to add either monetary exchange or an intermediate firm.
Equilibrium Price Dispersion in a Matching Model with Divisible Money
Kamiya, K.; Sato, T.
2002-01-01
The main purpose of this paper is to show that, for any given parameter values, an equilibrium with dispersed prices (two-price equilibrium) exists in a simple matching model with divisible money presented by Green and Zhou (1998).We also show that our two-price equilibrium is unique in certain envi
Including Magnetostriction in Micromagnetic Models
Conbhuí, Pádraig Ó.; Williams, Wyn; Fabian, Karl; Nagy, Lesleis
2016-04-01
The magnetic anomalies that identify crustal spreading are predominantly recorded by basalts formed at the mid-ocean ridges, whose magnetic signals are dominated by iron-titanium-oxides (Fe3-xTixO4), so called "titanomagnetites", of which the Fe2.4Ti0.6O4 (TM60) phase is the most common. With sufficient quantities of titanium present, these minerals exhibit strong magnetostriction. To date, models of these grains in the pseudo-single domain (PSD) range have failed to accurately account for this effect. In particular, a popular analytic treatment provided by Kittel (1949) for describing the magnetostrictive energy as an effective increase of the anisotropy constant can produce unphysical strains for non-uniform magnetizations. I will present a rigorous approach based on work by Brown (1966) and by Kroner (1958) for including magnetostriction in micromagnetic codes which is suitable for modelling hysteresis loops and finding remanent states in the PSD regime. Preliminary results suggest the more rigorously defined micromagnetic models exhibit higher coercivities and extended single domain ranges when compared to more simplistic approaches.
Including investment risk in large-scale power market models
DEFF Research Database (Denmark)
Lemming, Jørgen Kjærgaard; Meibom, P.
2003-01-01
can be included in large-scale partial equilibrium models of the power market. The analyses are divided into a part about risk measures appropriate for power market investors and a more technical part about the combination of a risk-adjustment model and a partial-equilibrium model. To illustrate......Long-term energy market models can be used to examine investments in production technologies, however, with market liberalisation it is crucial that such models include investment risks and investor behaviour. This paper analyses how the effect of investment risk on production technology selection...... the analyses quantitatively, a framework based on an iterative interaction between the equilibrium model and a separate risk-adjustment module was constructed. To illustrate the features of the proposed modelling approach we examined how uncertainty in demand and variable costs affects the optimal choice...
Extraproximal approach to calculating equilibriums in pure exchange models
Antipin, A. S.
2006-10-01
Models of economic equilibrium are a powerful tool of mathematical modeling of various markets. However, according to many publications, there are as yet no universal techniques for finding equilibrium prices that are solutions to such models. A technique of this kind that is a natural implementation of the Walras idea of tatonnements (i.e., groping for equilibrium prices) is proposed, and its convergence is proved.
Description of the General Equilibrium Model of Ecosystem Services (GEMES)
Travis Warziniack; David Finnoff; Jenny Apriesnig
2017-01-01
This paper serves as documentation for the General Equilibrium Model of Ecosystem Services (GEMES). GEMES is a regional computable general equilibrium model that is composed of values derived from natural capital and ecosystem services. It models households, producing sectors, and governments, linked to one another through commodity and factor markets. GEMES was...
PEMAHAMAN DASAR ANALISIS MODEL COMPUTABLE GENERAL EQUILIBRIUM (CGE
Directory of Open Access Journals (Sweden)
Mardiyah Hayati
2013-11-01
Full Text Available Simple paper about basic understanding of computable general equilibrium aimed to give basic understanding about CGE. It consist of history of CGE, assumption of CGE model, excess and lack of CGE model, and creation of simple CGE model for closed economy. CGE model is suitable to be used for seeing impact of new policy implementation. It is because CGE model use general equilibrium in which this theory of general equilibrium explaining about inter-relation among markets in the economy system. CGE model was introduced in 1960s known as Johansen model. Next, it is expanded into various models such as: ORANI Model, General Trade Analysis Project (GTAP Model, and Applied General Equilibrium (AGE Model. In Indonesia, there are CGE ORANI Model, Wayang, Indonesia-E3 and IRCGE. CGE Model is created by assumption of perfect competition. Consumer maximizes utility, producer maximizes profit, and company maximizes zero profit condition.
Comparative evaluation of kinetic, equilibrium and semi-equilibrium models for biomass gasification
Energy Technology Data Exchange (ETDEWEB)
Buragohain, Buljit [Center for Energy, Indian Institute of Technology Guwahati, Guwahati – 781 039, Assam (India); Chakma, Sankar; Kumar, Peeush [Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati – 781 039, Assam (India); Mahanta, Pinakeswar [Center for Energy, Indian Institute of Technology Guwahati, Guwahati – 781 039, Assam (India); Department of Mechanical Engineering, Indian Institute of Technology Guwahati, Guwahati – 781 039, Assam (India); Moholkar, Vijayanand S. [Center for Energy, Indian Institute of Technology Guwahati, Guwahati – 781 039, Assam (India); Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati – 781 039, Assam (India)
2013-07-01
Modeling of biomass gasification has been an active area of research for past two decades. In the published literature, three approaches have been adopted for the modeling of this process, viz. thermodynamic equilibrium, semi-equilibrium and kinetic. In this paper, we have attempted to present a comparative assessment of these three types of models for predicting outcome of the gasification process in a circulating fluidized bed gasifier. Two model biomass, viz. rice husk and wood particles, have been chosen for analysis, with gasification medium being air. Although the trends in molar composition, net yield and LHV of the producer gas predicted by three models are in concurrence, significant quantitative difference is seen in the results. Due to rather slow kinetics of char gasification and tar oxidation, carbon conversion achieved in single pass of biomass through the gasifier, calculated using kinetic model, is quite low, which adversely affects the yield and LHV of the producer gas. Although equilibrium and semi-equilibrium models reveal relative insensitivity of producer gas characteristics towards temperature, the kinetic model shows significant effect of temperature on LHV of the gas at low air ratios. Kinetic models also reveal volume of the gasifier to be an insignificant parameter, as the net yield and LHV of the gas resulting from 6 m and 10 m riser is same. On a whole, the analysis presented in this paper indicates that thermodynamic models are useful tools for quantitative assessment of the gasification process, while kinetic models provide physically more realistic picture.
Comparative evaluation of kinetic, equilibrium and semi-equilibrium models for biomass gasification
Directory of Open Access Journals (Sweden)
Buljit Buragohain, Sankar Chakma, Peeush Kumar, Pinakeswar Mahanta, Vijayanand S. Moholkar
2013-01-01
Full Text Available Modeling of biomass gasification has been an active area of research for past two decades. In the published literature, three approaches have been adopted for the modeling of this process, viz. thermodynamic equilibrium, semi-equilibrium and kinetic. In this paper, we have attempted to present a comparative assessment of these three types of models for predicting outcome of the gasification process in a circulating fluidized bed gasifier. Two model biomass, viz. rice husk and wood particles, have been chosen for analysis, with gasification medium being air. Although the trends in molar composition, net yield and LHV of the producer gas predicted by three models are in concurrence, significant quantitative difference is seen in the results. Due to rather slow kinetics of char gasification and tar oxidation, carbon conversion achieved in single pass of biomass through the gasifier, calculated using kinetic model, is quite low, which adversely affects the yield and LHV of the producer gas. Although equilibrium and semi-equilibrium models reveal relative insensitivity of producer gas characteristics towards temperature, the kinetic model shows significant effect of temperature on LHV of the gas at low air ratios. Kinetic models also reveal volume of the gasifier to be an insignificant parameter, as the net yield and LHV of the gas resulting from 6 m and 10 m riser is same. On a whole, the analysis presented in this paper indicates that thermodynamic models are useful tools for quantitative assessment of the gasification process, while kinetic models provide physically more realistic picture.
Non-equilibrium modelling of arc plasma torches
Energy Technology Data Exchange (ETDEWEB)
Trelles, J P; Heberlein, J V R; Pfender, E [Department of Mechanical Engineering, University of Minnesota, Minneapolis, MN 55455 (United States)
2007-10-07
A two-temperature thermal non-equilibrium model is developed and applied to the three-dimensional and time-dependent simulation of the flow inside a dc arc plasma torch. A detailed comparison of the results of the non-equilibrium model with those of an equilibrium model is presented. The fluid and electromagnetic equations in both models are approximated numerically in a fully-coupled approach by a variational multi-scale finite element method. In contrast to the equilibrium model, the non-equilibrium model did not need a separate reattachment model to produce an arc reattachment process and to limit the magnitude of the total voltage drop and arc length. The non-equilibrium results show large non-equilibrium regions in the plasma-cold-flow interaction region and close to the anode surface. Marked differences in the arc dynamics, especially in the arc reattachment process, and in the magnitudes of the total voltage drop and outlet temperatures and velocities between the models are observed. The non-equilibrium results show improved agreement with experimental observations.
Stepwise kinetic equilibrium models of quantitative polymerase chain reaction
Directory of Open Access Journals (Sweden)
Cobbs Gary
2012-08-01
Full Text Available Abstract Background Numerous models for use in interpreting quantitative PCR (qPCR data are present in recent literature. The most commonly used models assume the amplification in qPCR is exponential and fit an exponential model with a constant rate of increase to a select part of the curve. Kinetic theory may be used to model the annealing phase and does not assume constant efficiency of amplification. Mechanistic models describing the annealing phase with kinetic theory offer the most potential for accurate interpretation of qPCR data. Even so, they have not been thoroughly investigated and are rarely used for interpretation of qPCR data. New results for kinetic modeling of qPCR are presented. Results Two models are presented in which the efficiency of amplification is based on equilibrium solutions for the annealing phase of the qPCR process. Model 1 assumes annealing of complementary targets strands and annealing of target and primers are both reversible reactions and reach a dynamic equilibrium. Model 2 assumes all annealing reactions are nonreversible and equilibrium is static. Both models include the effect of primer concentration during the annealing phase. Analytic formulae are given for the equilibrium values of all single and double stranded molecules at the end of the annealing step. The equilibrium values are then used in a stepwise method to describe the whole qPCR process. Rate constants of kinetic models are the same for solutions that are identical except for possibly having different initial target concentrations. Analysis of qPCR curves from such solutions are thus analyzed by simultaneous non-linear curve fitting with the same rate constant values applying to all curves and each curve having a unique value for initial target concentration. The models were fit to two data sets for which the true initial target concentrations are known. Both models give better fit to observed qPCR data than other kinetic models present in the
Non-Equilibrium Modeling of Arc Plasma Torches
Trelles, J P; Heberlein, J V R
2013-01-01
A two-temperature thermal non-equilibrium model is developed and applied to the three-dimensional and time-dependent simulation of the flow inside a DC arc plasma torch. A detailed comparison of the results of the non-equilibrium model with those of an equilibrium model is presented. The fluid and electromagnetic equations in both models are approximated numerically in a fully-coupled approach by a variational multi-scale finite element method. In contrast to the equilibrium model, the non-equilibrium model did not need a separate reattachment model to produce an arc reattachment process and to limit the magnitude of the total voltage drop and arc length. The non-equilibrium results show large non-equilibrium regions in the plasma - cold-flow interaction region and close to the anode surface. Marked differences in the arc dynamics, especially in the arc reattachment process, and in the magnitudes of the total voltage drop and outlet temperatures and velocities between the models are observed. The non-equilibr...
Parameter Estimation for a Computable General Equilibrium Model
DEFF Research Database (Denmark)
Arndt, Channing; Robinson, Sherman; Tarp, Finn
2002-01-01
We introduce a maximum entropy approach to parameter estimation for computable general equilibrium (CGE) models. The approach applies information theory to estimating a system of non-linear simultaneous equations. It has a number of advantages. First, it imposes all general equilibrium constraints...
Parameter Estimation for a Computable General Equilibrium Model
DEFF Research Database (Denmark)
Arndt, Channing; Robinson, Sherman; Tarp, Finn
We introduce a maximum entropy approach to parameter estimation for computable general equilibrium (CGE) models. The approach applies information theory to estimating a system of nonlinear simultaneous equations. It has a number of advantages. First, it imposes all general equilibrium constraints...
Modeling dune response using measured and equilibrium bathymetric profiles
Fauver, Laura A.; Thompson, David M.; Sallenger, Asbury H.
2007-01-01
Coastal engineers typically use numerical models such as SBEACH to predict coastal change due to extreme storms. SBEACH model inputs include pre-storm profiles, wave heights and periods, and water levels. This study focuses on the sensitivity of SBEACH to the details of pre-storm bathymetry. The SBEACH model is tested with two initial conditions for bathymetry, including (1) measured bathymetry from lidar, and (2) calculated equilibrium profiles. Results show that longshore variability in the predicted erosion signal is greater over measured bathymetric profiles, due to longshore variations in initial surf zone bathymetry. Additionally, patterns in predicted erosion can be partially explained by the configuration of the inner surf zone from the shoreline to the trough, with surf zone slope accounting for 67% of the variability in predicted erosion volumes.
Discrimination and Skill Differences in an Equilibrium Search Model
Bowlus, Audra J.; Eckstein, Zvi
1998-01-01
In this paper we analyze an equilibrium search model with threesources for wage andunemployment differentials among workers with the same (observed) human capital but different appearance (race): unobserved productivity (skill), search intensities and discrimination (Becker 1957)due to an
Discrimination and Skill Differences in an Equilibrium Search Model
Bowlus, Audra J.; Eckstein, Zvi
1998-01-01
In this paper we analyze an equilibrium search model with threesources for wage andunemployment differentials among workers with the same (observed) human capital but different appearance (race): unobserved productivity (skill), search intensities and discrimination (Becker 1957)due to an appearanc
Kinetic, equilibrium and thermodynamic modelling of the sorption of ...
African Journals Online (AJOL)
Kinetic, equilibrium and thermodynamic modelling of the sorption of metals ... Batch sorption studies were conducted to assess the potential of a ... negative Ea values, indicating their preference to bind to low-energy sites. ... Article Metrics.
Insights: Simple Models for Teaching Equilibrium and Le Chatelier's Principle.
Russell, Joan M.
1988-01-01
Presents three models that have been effective for teaching chemical equilibrium and Le Chatelier's principle: (1) the liquid transfer model, (2) the fish model, and (3) the teeter-totter model. Explains each model and its relation to Le Chatelier's principle. (MVL)
Energy Technology Data Exchange (ETDEWEB)
Shumaker, D E; Woodward, C S
2005-05-03
In this paper, the authors investigate performance of a fully implicit formulation and solution method of a diffusion-reaction system modeling radiation diffusion with material energy transfer and a fusion fuel source. In certain parameter regimes this system can lead to a rapid conversion of potential energy into material energy. Accuracy in time integration is essential for a good solution since a major fraction of the fuel can be depleted in a very short time. Such systems arise in a number of application areas including evolution of a star and inertial confinement fusion. Previous work has addressed implicit solution of radiation diffusion problems. Recently Shadid and coauthors have looked at implicit and semi-implicit solution of reaction-diffusion systems. In general they have found that fully implicit is the most accurate method for difficult coupled nonlinear equations. In previous work, they have demonstrated that a method of lines approach coupled with a BDF time integrator and a Newton-Krylov nonlinear solver could efficiently and accurately solve a large-scale, implicit radiation diffusion problem. In this paper, they extend that work to include an additional heating term in the material energy equation and an equation to model the evolution of the reactive fuel density. This system now consists of three coupled equations for radiation energy, material energy, and fuel density. The radiation energy equation includes diffusion and energy exchange with material energy. The material energy equation includes reaction heating and exchange with radiation energy, and the fuel density equation includes its depletion due to the fuel consumption.
Energy Technology Data Exchange (ETDEWEB)
Koyama, T.; Kinoshita, K.; Inoue, T. [Central Research Inst. of Electric Power Industry, Tokyo (Japan); Ougier, M.; Malmbeck, R.; Glatz, J.P. [Joint Research Centre, Karlsruhe (Germany). Inst. for Transuranium Elements
2008-07-01
Equilibrium distribution of actinides both in molten LiCl-KCl eutectic and liquid cadmium were measured from the concentration data obtained in electrorefining tests and reductive extraction tests. Separation factors for U, Np, Am, Cm against Pu were derived in the practical temperature range of 700 K to 783 K. The derived separation factors are consistent with the reported values measured at 773 K and 723 K. The temperature dependence for Cm is different compared to the other actinides (U, Np and Am). This behavior remains unclear and additional experimental measurements of distribution coefficient of Cm are required before ruling on the real behavior. (orig.)
Equilibrium modeling of the TFCX poloidal field coil system
Energy Technology Data Exchange (ETDEWEB)
Strickler, D.J.; Miller, J.B.; Rothe, K.E.; Peng, Y.K.M.
1984-04-01
The Toroidal Fusion Core Experiment (TFCX) isproposed to be an ignition device with a low safety factor (q approx. = 2.0), rf or rf-assisted startup, long inductive burn pulse (approx. 300 s), and an elongated plasma cross section (kappa = 1.6) with moderate triangularity (delta = 0.3). System trade studies have been carried out to assist in choosing an appropriate candidate for TFCX conceptual design. This report describes an important element in these system studies - the magnetohydrodynamic (MHD) equilibrium modeling of the TFCX poloidal field (PF) coil system and its impact on the choice of machine size. Reference design points for the all-super-conducting toroidal field (TF) coil (TFCX-S) and hybrid (TFCX-H) options are presented that satisfy given PF system criteria, including volt-second requirements during burn, mechanical configuration constraints, maximum field constraints at the superconducting PF coils, and plasma shape parameters. Poloidal coil current waveforms for the TFCX-S and TFCX-H reference designs consistent with the equilibrium requirements of the plasma startup, heating, and burn phases of a typical discharge scenario are calculated. Finally, a possible option for quasi-steady-state operation is discussed.
Study of Pre-equilibrium Fission Based on Diffusion Model
Institute of Scientific and Technical Information of China (English)
无
2006-01-01
In terms of numerical method of Smoluchowski equation the behavior of fission process in diffusion model has been described and analyzed, including the reliance upon time, as well as the deformation parameters at several nuclear temperatures in this paper. The fission rates and the residual probabilities inside the saddle point are calculated for fissile nucleus n+238 U reaction and un-fissile nucleus p+208 Pb reaction. The results indicate that there really exists a transient fission process, which means that the pre-equilibrium fission should be taken into account for the fissile nucleus at the high temperature. Oppositely, the pre-equilibrium fission could be neglected for the un-fissile nucleus. In the certain case the overshooting phenomenon of the fission rates will occur, which is mainly determined by the diffusive current at the saddle point. The higher the temperature is, the more obvious the overshooting phenomenon is. However, the emissions of the light particles accompanying the diffusion process may weaken or vanish the overshooting phenomenon.
The Chaotic General Economic Equilibrium Model and Monopoly
Directory of Open Access Journals (Sweden)
Vesna D. Jablanovic
2012-09-01
Full Text Available The basic aim of this study is to construct a relatively simple chaotic general economic equilibrium growth model that is capable of generating stable equilibrium, cycles, or chaos. An important example of general economic equilibrium is provided by monopolies. A key hypothesis of this study is based on the idea that the coefficient π = b mRS/m (α-1 (1+1/e mRT plays a crucial role in explaining local stability of the general equilibrium output, where, b: The coefficient of the quadratic marginal-cost function, m: The coefficient of the inverse demand function, mRS: The marginal rate of substitution, mRT: Marginal rate of transformation, α: The coefficient of the monopoly price growth, e: The coefficient of the price elasticity of demand.
Non-equilibrium modelling of distillation
Wesselingh, J.A
This is a lecture on the way that we engineers model distillation. How we have done such modelling, how we would like to do it, and how far we have come at this moment. The ideas that I will be bringing forward are not my own. I owe them mostly to R. Krishna, R. Taylor, H. Kooijman and A. Gorak.
Non-equilibrium modelling of distillation
Wesselingh, J.A
1997-01-01
This is a lecture on the way that we engineers model distillation. How we have done such modelling, how we would like to do it, and how far we have come at this moment. The ideas that I will be bringing forward are not my own. I owe them mostly to R. Krishna, R. Taylor, H. Kooijman and A. Gorak. The
A new atmospheric aerosol phase equilibrium model (UHAERO: organic systems
Directory of Open Access Journals (Sweden)
N. R. Amundson
2007-09-01
Full Text Available In atmospheric aerosols, water and volatile inorganic and organic species are distributed between the gas and aerosol phases in accordance with thermodynamic equilibrium. Within an atmospheric particle, liquid and solid phases can exist at equilibrium. Models exist for computation of phase equilibria for inorganic/water mixtures typical of atmospheric aerosols; when organic species are present, the phase equilibrium problem is complicated by organic/water interactions as well as the potentially large number of organic species. We present here an extension of the UHAERO inorganic thermodynamic model (Amundson et al., 2006c to organic/water systems. Phase diagrams for a number of model organic/water systems characteristic of both primary and secondary organic aerosols are computed. Also calculated are inorganic/organic/water phase diagrams that show the effect of organics on inorganic deliquescence behavior. The effect of the choice of activity coefficient model for organics on the computed phase equilibria is explored.
A new atmospheric aerosol phase equilibrium model (UHAERO: organic systems
Directory of Open Access Journals (Sweden)
N. R. Amundson
2007-06-01
Full Text Available In atmospheric aerosols, water and volatile inorganic and organic species are distributed between the gas and aerosol phases in accordance with thermodynamic equilibrium. Within an atmospheric particle, liquid and solid phases can exist at equilibrium. Models exist for computation of phase equilibria for inorganic/water mixtures typical of atmospheric aerosols; when organic species are present, the phase equilibrium problem is complicated by organic/water interactions as well as the potentially large number of organic species. We present here an extension of the UHAERO inorganic thermodynamic model (Amundson et al., 2006c to organic/water systems. Phase diagrams for a number of model organic/water systems characteristic of both primary and secondary organic aerosols are computed. Also calculated are inorganic/organic/water phase diagrams that show the effect of organics on inorganic deliquescence behavior. The effect of the choice of activity coefficient model for organics on the computed phase equilibria is explored.
The rational expectations equilibrium inventory model theory and applications
1989-01-01
This volume consists of six essays that develop and/or apply "rational expectations equilibrium inventory models" to study the time series behavior of production, sales, prices, and inventories at the industry level. By "rational expectations equilibrium inventory model" I mean the extension of the inventory model of Holt, Modigliani, Muth, and Simon (1960) to account for: (i) discounting, (ii) infinite horizon planning, (iii) observed and unobserved by the "econometrician" stochastic shocks in the production, factor adjustment, storage, and backorders management processes of firms, as well as in the demand they face for their products; and (iv) rational expectations. As is well known according to the Holt et al. model firms hold inventories in order to: (a) smooth production, (b) smooth production changes, and (c) avoid stockouts. Following the work of Zabel (1972), Maccini (1976), Reagan (1982), and Reagan and Weitzman (1982), Blinder (1982) laid the foundations of the rational expectations equilibrium inve...
Equilibrium models in multimodal container transport systems
Corman, F.; Viti, F.; Negenborn, R.R.
2015-01-01
Optimizing the performance of multimodal freight transport networks involves adequately balancing the interplay between costs, volumes, times of departure and arrival, and times of travel. In order to study this interplay, we propose an assignment model that is able to efficiently determine flows an
Fitting Equilibrium Search Models to Labour Market Data
DEFF Research Database (Denmark)
Bowlus, Audra J.; Kiefer, Nicholas M.; Neumann, George R.
1996-01-01
Specification and estimation of a Burdett-Mortensen type equilibrium search model is considered. The estimation is nonstandard. An estimation strategy asymptotically equivalent to maximum likelihood is proposed and applied. The results indicate that specifications with a small number of productiv...... of productivity types fit the data well compared to the homogeneous model....
Numerical equilibrium analysis for structured consumer resource models
de Roos, A.M.; Diekmann, O.; Getto, P.; Kirkilionis, M.A.
2010-01-01
In this paper, we present methods for a numerical equilibrium and stability analysis for models of a size structured population competing for an unstructured re- source. We concentrate on cases where two model parameters are free, and thus existence boundaries for equilibria and stability boundaries
An applied general equilibrium model for Dutch agribusiness policy analysis.
Peerlings, J.H.M.
1993-01-01
The purpose of this thesis was to develop a basic static applied general equilibrium (AGE) model to analyse the effects of agricultural policy changes on Dutch agribusiness. In particular the effects on inter-industry transactions, factor demand, income, and trade are of interest.The model is fairly
Dynamics Analysis of an HIV Infection Model including Infected Cells in an Eclipse Stage
Directory of Open Access Journals (Sweden)
Shengyu Zhou
2013-01-01
Full Text Available In this paper, an HIV infection model including an eclipse stage of infected cells is considered. Some quicker cells in this stage become productively infected cells, a portion of these cells are reverted to the uninfected class, and others will be latent down in the body. We consider CTL-response delay in this model and analyze the effect of time delay on stability of equilibrium. It is shown that the uninfected equilibrium and CTL-absent infection equilibrium are globally asymptotically stable for both ODE and DDE model. And we get the global stability of the CTL-present equilibrium for ODE model. For DDE model, we have proved that the CTL-present equilibrium is locally asymptotically stable in a range of delays and also have studied the existence of Hopf bifurcations at the CTL-present equilibrium. Numerical simulations are carried out to support our main results.
Electricity market equilibrium model with resource constraint and transmission congestion
Energy Technology Data Exchange (ETDEWEB)
Gao, F. [ABB, Inc., Santa Clara, CA 95050 (United States); Sheble, G.B. [Portland State University, Portland, OR 97207 (United States)
2010-01-15
Electricity market equilibrium model not only helps Independent System Operator/Regulator analyze market performance and market power, but also provides Market Participants the ability to build optimal bidding strategies based on Microeconomics analysis. Supply Function Equilibrium (SFE) is attractive compared to traditional models and many efforts have been made on it before. However, most past research focused on a single-period, single-market model and did not address the fact that GENCOs hold a portfolio of assets in both electricity and fuel markets. This paper first identifies a proper SFE model, which can be applied to a multiple-period situation. Then the paper develops the equilibrium condition using discrete time optimal control considering fuel resource constraints. Finally, the paper discusses the issues of multiple equilibria caused by transmission network and shows that a transmission constrained equilibrium may exist, however the shadow price may not be zero. Additionally, an advantage from the proposed model for merchant transmission planning is discussed. (author)
Phase equilibrium measurements and modelling for separation process design
Energy Technology Data Exchange (ETDEWEB)
Dell' Era, C.
2012-07-01
the thermodynamic representation of the equilibrium between phases. For this purpose an extensive experimental work was performed, comprising of vapour-liquid, gas-liquid and solid-liquid equilibrium measurements. Vapour liquid equilibrium of binary mixtures of butane + alcohols was measured with a static total pressure apparatus due to the importance of hydrocarbon and alcohol mixtures in the production of biofuels. The same equipment was used to measure binary systems of diethyl sulphide + C4 - hydrocarbons of importance in refinery applications. The activity coefficients of these systems were modelled with activity coefficients models. The absorption of carbon dioxide in alkanolamine solutions is the leading technology for the removal of carbon dioxide during refining of gas and oil. In recent years, this technology has gained importance also for carbon capture from large point sources. The scarcity of experimental data for some alkanolamine systems affected the accuracy of thermodynamic models. Several experimental techniques were developed to supply new experimental data for aqueous solutions of diisopropanolamine (DIPA) and methyldiethanolamine (MDEA). The solubility of carbon dioxide in solutions of these amines was measured with a static total pressure apparatus for gas solubility, and with a bubbling apparatus. The density of carbonated aqueous DIPA was also measured and modelled. The vapour-liquid equilibrium of water + DIPA and water + MDEA was measured with a static total pressure apparatus. The solid-liquid equilibrium of the same systems was measured with a visual method and a Differential Scanning Calorimeter. The activity coefficients of aqueous DIPA and MDEA solutions were modelled using NRTL, thus providing the first model of this sort for DIPA. A new model of the Henry's law constant of carbon dioxide in binary and ternary aqueous solutions of alkanolamines was developed at temperatures up to 393 K. (orig.)
African wildlife and people : finding solutions where equilibrium models fail
Poshiwa, X.
2013-01-01
Grazing systems, covering about half of the terrestrial surface, tend to be either equilibrial or non-equilibrial in nature, largely depending on the environmental stochasticity.The equilibrium model perspective stresses the importance of biotic feedbacks between herbivores and
An applied general equilibrium model for Dutch agribusiness policy analysis
Peerlings, J.
1993-01-01
The purpose of this thesis was to develop a basic static applied general equilibrium (AGE) model to analyse the effects of agricultural policy changes on Dutch agribusiness. In particular the effects on inter-industry transactions, factor demand, income, and trade are of interest.
African wildlife and people : finding solutions where equilibrium models fail
Poshiwa, X.
2013-01-01
Grazing systems, covering about half of the terrestrial surface, tend to be either equilibrial or non-equilibrial in nature, largely depending on the environmental stochasticity.The equilibrium model perspective stresses the importance of biotic feedbacks between herbivores and thei
An applied general equilibrium model for Dutch agribusiness policy analysis
Peerlings, J.
1993-01-01
The purpose of this thesis was to develop a basic static applied general equilibrium (AGE) model to analyse the effects of agricultural policy changes on Dutch agribusiness. In particular the effects on inter-industry transactions, factor demand, income, and trade are of
An Equilibrium-Correction Model for Dynamic Network Data
D.J. Dekker (David); Ph.H.B.F. Franses (Philip Hans); D. Krackhardt (David)
2001-01-01
textabstractWe propose a two-stage MRQAP to analyze dynamic network data, within the framework of an equilibrium-correction (EC) model. Extensive simulation results indicate practical relevance of our method and its improvement over standard OLS. An empirical illustration additionally shows that the
An equilibrium-correction model for dynamic network data
R. Dekker (Rommert); Ph.H.B.F. Franses (Philip Hans); D. Krackhardt (David)
2003-01-01
textabstractWe propose a two-stage MRQAP to analyze dynamic network data, within the framework of an equilibrium-correction (EC) model. Extensive simulation results indicate practical relevance of our method and its improvement over standard OLS. An empirical illustration additionally shows that the
African wildlife and people : finding solutions where equilibrium models fail
Poshiwa, X.
2013-01-01
Grazing systems, covering about half of the terrestrial surface, tend to be either equilibrial or non-equilibrial in nature, largely depending on the environmental stochasticity.The equilibrium model perspective stresses the importance of biotic feedbacks between herbivores and thei
Equilibrium Model Constraints on Baryon Cycling Across Cosmic Time
Mitra, Sourav; Finlator, Kristian
2014-01-01
Galaxies strongly self-regulate their growth via energetic feedback from stars, supernovae, and black holes, but these processes are among the least understood aspects of galaxy formation theory. We present an analytic galaxy evolution model that directly constrains such feedback processes from observed galaxy scaling relations. The equilibrium model, which is broadly valid for star-forming central galaxies that dominate cosmic star formation, is based on the ansatz that galaxies live in a slowly-evolving equilibrium between inflows, outflows, and star formation. Using a Bayesian Monte Carlo Markov chain approach, we constrain our model to match observed galaxy scaling relations between stellar mass and halo mass, star formation rate, and metallicity from 0
Knowledge Management through the Equilibrium Pattern Model for Learning
Sarirete, Akila; Noble, Elizabeth; Chikh, Azeddine
Contemporary students are characterized by having very applied learning styles and methods of acquiring knowledge. This behavior is consistent with the constructivist models where students are co-partners in the learning process. In the present work the authors developed a new model of learning based on the constructivist theory coupled with the cognitive development theory of Piaget. The model considers the level of learning based on several stages and the move from one stage to another requires learners' challenge. At each time a new concept is introduced creates a disequilibrium that needs to be worked out to return back to its equilibrium stage. This process of "disequilibrium/equilibrium" has been analyzed and validated using a course in computer networking as part of Cisco Networking Academy Program at Effat College, a women college in Saudi Arabia. The model provides a theoretical foundation for teaching especially in a complex knowledge domain such as engineering and can be used in a knowledge economy.
An equilibrium search model of the informal sector
2006-01-01
We use an equilibrium search framework to model a formal- informal sector labour market where the informal sector arises endogenously. In our model large firms will be in the formal sector and pay a wage premium, while small firms are characterised by low wages and tend to be in the informal sector. Using data from the South African labour force survey we illustrate that the data is consistent with these predictions.
The direction of migration: a dynamic general equilibrium model.
Lee, K S
1984-11-01
A two-sector dynamic general equilibrium model is developed "to investigate the direction of migration in response to differing demographic and consumption demand behavior, as well as variations in production conditions." The model, which involves a rural sector and an urban sector, incorporates "returns to scale and the natural rate of sectoral population growth as important determinants of the direction of migration, in addition to price and income elasticities, and the sectoral technical change rate with which...previous studies dealt."
Similarity transformation for equilibrium flows, including effects of blowing and suction
Chen, Xi
2016-01-01
A similarity transformation for the mean velocity profiles is obtained in sink flow turbulent boundary layers (TBL), including effects of blowing and suction. It is based on symmetry analysis which transforms the governing partial differential equations (for mean mass and momentum) into an ordinary differential equation and yields a new result including an exact, linear relation between the mean normal ($V$) and streamwise ($U$) velocities. A characteristic length is further introduced which, under a first order expansion in wall blowing/suction velocity, leads to the similarity transformation for $U$. This transformation is shown to be a group invariant under a generalized symmetry analysis and maps different $U$ profiles under different blowing/suction conditions into a (universal) profile under no blowing/suction. Its inverse transformation enables predictions of all mean quantities in the mean mass and momentum equations - $U$, $V$ and the Reynolds shear stress - in good agreement with direct numerical si...
DEFF Research Database (Denmark)
Rasmussen, Thomas Kjær; Watling, David P.; Prato, Carlo Giacomo
-off is strictly enforced: in a time-only model, if the current equilibrium travel time is 15.3 minutes, then adding a route with travel time of 15.4 minutes will have no impact on routing behaviour, whereas in practice (because of uncertainty, variability and unobserved attributes) the new route is likely....... This issue is further complicated by the fact that typically only a sub-set of possible routes will be identified in numerical algorithms solving for SUE. In the current study, we present new alternative forms of SUE conditions that permit unused alternatives, accommodate behaviour on used alternatives...... algorithms to the behaviourally sound SUE and the efficiency of solution algorithms to the DUE, we introduce a transformation of the cost function. This transformation function opens up a larger array of possible solution algorithms to the SUE, as it allows us to apply any path-based DUE solution algorithm...
DEVELOPMENT OF WATER CIRCULATION MODEL INCLUDING IRRIGATION
Kotsuki, Shunji; Tanaka, Kenji; Kojiri, Toshiharu; Hamaguchi, Toshio
It is well known that since agricultural water withdrawal has much affect on water circulation system, accurate analysis of river discharge or water balance are difficult with less regard for it. In this study, water circulation model composed of land surface model and distributed runoff model is proposed at 10km 10km resolution. In this model, irrigation water, which is estimated with land surface model, is introduced to river discharge analysis. The model is applied to the Chao Phraya River in Thailand, and reproduced seasonal water balance. Additionally, the discharge on dry season simulated with the model is improved as a result of including irrigation. Since the model, which is basically developed from global data sets, simulated seasonal change of river discharge, it can be suggested that our model has university to other river basins.
Model Equilibrium and Empirical Study of Rural Labor Transfer
Institute of Scientific and Technical Information of China (English)
Qinghua; HUANG; Xiuchuan; XU; Ming; ZHANG; Yue; ZHAO
2013-01-01
We establish the two-sector economy model including the urban sector and the rural sector, derive the labor demand curve of the urban sector and rural sector under the condition of balanced production decisions with benefit maximization, and analyze the labor flow when in the short-term or long-term two-sector economic equilibrium. The results show that rising wages caused by short-term internal and external impact increases the pressure on the employment in two sectors, and the urban sector is difficult to absorb the surplus labor of the rural sector. However, under the conditions of free flow of factors and fully competitive market, the wage variation arising from the long-term endogenous evolution, leads to inversely proportional relationship between the demand for labor in the urban and rural sectors, which is conducive to the transfer of rural labor force. Based on microeconomic survey data of labor flow in urban-rural coordination experimental zones in Chongqing City, this paper makes an empirical study of the main factors having a short-term impact on the labor transfer, and the results show that education level and the opportunity to participate in the training are important factors.
Discrimination and Skill Differences in an Equilibrium Search Model
Bowlus, Audra J.; Eckstein, Zvi
1998-01-01
In this paper, we analyse an equilibrium search model with three sources for wage and unemployment differentials among workers with the same (observed) human capital but different appearance (race): unobserved productivity (skill), search intensities and discrimination (Becker 1957) due to an appearance-based employer disutility factor. Because these sources affect the earnings distributions differently, empirical identification of these potential sources for the explanation of wage and unemp...
3D-model view characterization using equilibrium planes
Theetten, Adrien; Filali Ansary, Tarik; Vandeborre, Jean-Philippe
2008-01-01
International audience; We propose a new method for 3D-mesh model characteristic view selection. It consists in using the views that come from the equilibrium states of a 3D-model: they correspond to the horizontal plane on which an object is stat- ically laying under the effect of gravity. The selected views are then very intuitive for the user. Indeed, to present a query, the user will take a photo or draw a sketch of the object on a table or on a floor, putting thus the object in a static ...
Non-equilibrium model for catalytic distillation process
Institute of Scientific and Technical Information of China (English)
Feng WANG; Ning ZHAO; Junping LI; Fukui XIAO; Wei WEI; Yuhan SUN
2008-01-01
A new improved tri-diagonal method was developed for the non-equilibrium stage model of the catalytic distillation by coupling consumptive reaction coefficient. The reactions in the distillation column were divided into generative reaction and consumptive reac-tion. The non-equilibrium stage model was introduced for the catalytic distillation process of the dimethyl car-bonate (DMC) synthesis by urea methanolysis over solid based catalyst, and the improved tri-diagonal method was used to solve the model equations. Comparison of pre-dicted results with experiment data shows that the mean relative error of the yield of DMC was 3.78% under dif-ferent conditions such as different operating pressures and reaction temperatures. The improved tri-diagonal matrix method could avoid the negative values of the liquid com-positions during the calculations and restrain the fluc-tuation of compositions by slowing down the variations of the values in the iteration. The modeling results show that the improved tri-diagonal method was appropriate for system containing a wide range of boiling point com-ponents and a different rate of reactions.
Modeling Inflation Using a Non-Equilibrium Equation of Exchange
Chamberlain, Robert G.
2013-01-01
Inflation is a change in the prices of goods that takes place without changes in the actual values of those goods. The Equation of Exchange, formulated clearly in a seminal paper by Irving Fisher in 1911, establishes an equilibrium relationship between the price index P (also known as "inflation"), the economy's aggregate output Q (also known as "the real gross domestic product"), the amount of money available for spending M (also known as "the money supply"), and the rate at which money is reused V (also known as "the velocity of circulation of money"). This paper offers first a qualitative discussion of what can cause these factors to change and how those causes might be controlled, then develops a quantitative model of inflation based on a non-equilibrium version of the Equation of Exchange. Causal relationships are different from equations in that the effects of changes in the causal variables take time to play out-often significant amounts of time. In the model described here, wages track prices, but only after a distributed lag. Prices change whenever the money supply, aggregate output, or the velocity of circulation of money change, but only after a distributed lag. Similarly, the money supply depends on the supplies of domestic and foreign money, which depend on the monetary base and a variety of foreign transactions, respectively. The spreading of delays mitigates the shocks of sudden changes to important inputs, but the most important aspect of this model is that delays, which often have dramatic consequences in dynamic systems, are explicitly incorporated.macroeconomics, inflation, equation of exchange, non-equilibrium, Athena Project
A Parametric Model for Barred Equilibrium Beach Profiles
2014-05-10
A parametric model for barred equilibrium beach profiles Robert A. Holman a,⁎, David M. Lalejini a, Kacey Edwards b, Jay Veeramony b a Marine...a limited cross-shore span. Coastal Engineering 90 (2014) 85–94 ⁎ Corresponding author. Tel.: +1 541 737 2914. E-mail addresses: holman ...coas.oregonstate.edu (R.A. Holman ), David.Lalejini@nrlssc.navy.mil (D.M. Lalejini), kacey.edwards@nrlssc.navy.mil (K. Edwards), jay.veeramony@nrlssc.navy.mil (J
General Relativistic Equilibrium Models of Magnetized Neutron Stars
Pili, A G; Del Zanna, L
2013-01-01
Magnetic fields play a crucial role in many astrophysical scenarios and, in particular, are of paramount importance in the emission mechanism and evolution of Neutron Stars (NSs). To understand the role of the magnetic field in compact objects it is important to obtain, as a first step, accurate equilibrium models for magnetized NSs. Using the conformally flat approximation we solve the Einstein's equations together with the GRMHD equations in the case of a static axisymmetryc NS taking into account different types of magnetic configuration. This allows us to investigate the effect of the magnetic field on global properties of NSs such as their deformation.
Entropy and equilibrium state of free market models
Iglesias, J R
2011-01-01
Many recent models of trade dynamics use the simple idea of wealth exchanges among economic agents in order to obtain a stable or equilibrium distribution of wealth among the agents. In particular, a plain analogy compares the wealth in a society with the energy in a physical system, and the trade between agents to the energy exchange between molecules during collisions. In physical systems, the energy exchange among molecules leads to a state of equipartition of the energy and to an equilibrium situation where the entropy is a maximum. On the other hand, in the majority of exchange models, the system converges to a very unequal condensed state, where one or a few agents concentrate all the wealth of the society while the wide majority of agents shares zero or almost zero fraction of the wealth. So, in those economic systems a minimum entropy state is attained. We propose here an analytical model where we investigate the effects of a particular class of economic exchanges that minimize the entropy. By solving...
Closure conditions for non-equilibrium multi-component models
Müller, S.; Hantke, M.; Richter, P.
2016-07-01
A class of non-equilibrium models for compressible multi-component fluids in multi-dimensions is investigated taking into account viscosity and heat conduction. These models are subject to the choice of interfacial pressures and interfacial velocity as well as relaxation terms for velocity, pressure, temperature and chemical potentials. Sufficient conditions are derived for these quantities that ensure meaningful physical properties such as a non-negative entropy production, thermodynamical stability, Galilean invariance and mathematical properties such as hyperbolicity, subcharacteristic property and existence of an entropy-entropy flux pair. For the relaxation of chemical potentials, a two-component and a three-component models for vapor-water and gas-water-vapor, respectively, are considered.
NHPP-Based Software Reliability Models Using Equilibrium Distribution
Xiao, Xiao; Okamura, Hiroyuki; Dohi, Tadashi
Non-homogeneous Poisson processes (NHPPs) have gained much popularity in actual software testing phases to estimate the software reliability, the number of remaining faults in software and the software release timing. In this paper, we propose a new modeling approach for the NHPP-based software reliability models (SRMs) to describe the stochastic behavior of software fault-detection processes. The fundamental idea is to apply the equilibrium distribution to the fault-detection time distribution in NHPP-based modeling. We also develop efficient parameter estimation procedures for the proposed NHPP-based SRMs. Through numerical experiments, it can be concluded that the proposed NHPP-based SRMs outperform the existing ones in many data sets from the perspective of goodness-of-fit and prediction performance.
The truthful signalling hypothesis: an explicit general equilibrium model.
Hausken, Kjell; Hirshleifer, Jack
2004-06-21
In mating competition, the truthful signalling hypothesis (TSH), sometimes known as the handicap principle, asserts that higher-quality males signal while lower-quality males do not (or else emit smaller signals). Also, the signals are "believed", that is, females mate preferentially with higher-signalling males. Our analysis employs specific functional forms to generate analytic solutions and numerical simulations that illuminate the conditions needed to validate the TSH. Analytic innovations include: (1) A Mating Success Function indicates how female mating choices respond to higher and lower signalling levels. (2) A congestion function rules out corner solutions in which females would mate exclusively with higher-quality males. (3) A Malthusian condition determines equilibrium population size as related to per-capita resource availability. Equilibria validating the TSH are achieved over a wide range of parameters, though not universally. For TSH equilibria it is not strictly necessary that the high-quality males have an advantage in terms of lower per-unit signalling costs, but a cost difference in favor of the low-quality males cannot be too great if a TSH equilibrium is to persist. And although the literature has paid less attention to these points, TSH equilibria may also fail if: the quality disparity among males is too great, or the proportion of high-quality males in the population is too large, or if the congestion effect is too weak. Signalling being unprofitable in aggregate, it can take off from a no-signalling equilibrium only if the trait used for signalling is not initially a handicap, but instead is functionally useful at low levels. Selection for this trait sets in motion a bandwagon, whereby the initially useful indicator is pushed by male-male competition into the domain where it does indeed become a handicap.
Equilibrium Assignment Model with Uncertainties in Traffic Demands
Directory of Open Access Journals (Sweden)
Aiwu Kuang
2013-01-01
Full Text Available In this study, we present an equilibrium traffic assignment model considering uncertainties in traffic demands. The link and route travel time distributions are derived based on the assumption that OD traffic demand follows a log-normal distribution. We postulate that travelers can acquire the variability of route travel times from past experiences and factor such variability into their route choice considerations in the form of mean route travel time. Furthermore, all travelers want to minimize their mean route travel times. We formulate the assignment problem as a variational inequality, which can be solved by a route-based heuristic solution algorithm. Some numerical studies on a small test road network are carried out to validate the proposed model and algorithm, at the same time, some reasonable results are obtained.
Models of bovine babesiosis including juvenile cattle.
Saad-Roy, C M; Shuai, Zhisheng; van den Driessche, P
2015-03-01
Bovine Babesiosis in cattle is caused by the transmission of protozoa of Babesia spp. by ticks as vectors. Juvenile cattle (Babesiosis, rarely show symptoms, and acquire immunity upon recovery. Susceptibility to the disease varies between breeds of cattle. Models of the dynamics of Bovine Babesiosis transmitted by the cattle tick that include these factors are formulated as systems of ordinary differential equations. Basic reproduction numbers are calculated, and it is proved that if these numbers are below the threshold value of one, then Bovine Babesiosis dies out. However, above the threshold number of one, the disease may approach an endemic state. In this case, control measures are suggested by determining target reproduction numbers. The percentage of a particular population (for example, the adult bovine population) needed to be controlled to eradicate the disease is evaluated numerically using Columbia data from the literature.
Partial equilibrium model – Case study of the poultry market
Directory of Open Access Journals (Sweden)
Lenka Šobrová
2011-01-01
Full Text Available This paper deals with identifying the main determinants in the poultry agri-food chain in the Czech Republic and examines their relationships. The partial equilibrium model, defined as a seven-equation model in power form, is employed for this purpose. The analysis is based on both time-series and panel data of the main factors in the poultry market. The time-series as well as panel data contain annual data of selected variables for the period from 1995 to 2009. The analysis is focused on supply and demand of poultry meat, specifically on production, consumption and foreign trade in poultry meat in the Czech Republic. Firstly, the main factors influencing the poultry market are determined, then, an appropriate model is employed. The parameters of the model are estimated using the ordinary least squares method in statistical and econometric software. Estimated parameters confirm assumed relationships among the selected variables. Moreover, the long-term tendencies of the selected indicators are proven. Among other, the analysis proves an inertial consumption, the price level as the main factor influencing the consumption and one-way or mutual relationship among the selected variables. The statistical features of the model are satisfied as well – the estimated parameters are statistically significant, the model does not contain, neither the problem of autocorrelation of residuals nor the problem of heteroskedasticity.
First-principles models of equilibrium tellurium isotope fractionation
Haghnegahdar, M. A.; Schauble, E. A.; Fornadel, A. P.; Spry, P. G.
2013-12-01
In this study, equilibrium mass-dependent isotopic fractionation among representative Te-bearing species is estimated with first-principles thermodynamic calculations. Tellurium is a group 16 element (along with O, S, and Se) with eight stable isotopes ranging in mass from 120Te to 130Te, and six commonly-occurring oxidation states: -II, -I, 0, +II, +IV, and +VI. In its reduced form, Te(-II), tellurium has a unique crystal-chemical role as a bond partner for gold and silver in epithermal and orogenic gold deposits, which likely form when oxidized Te species (e.g., H2TeO3, TeO32-) or perhaps polytellurides (e.g., Te22-) interact with precious metals in hydrothermal solution. Te(IV) is the most common oxidation state at the Earth's surface, including surface outcrops of telluride ore deposits, where tellurite and tellurate minerals form by oxidation. In the ocean, dissolved tellurium tends to be scavenged by particulate matter. Te(VI) is more abundant than Te(IV) in the ocean water (1), even though it is thought to be less stable thermodynamically. This variety of valence states in natural systems and range of isotopic masses suggest that tellurium could exhibit geochemically useful isotope abundance variations. Tellurium isotope fractionations were determined for representative molecules and crystals of varying complexity and chemistry. Gas-phase calculations are combined with supermolecular cluster models of aqueous and solid species. These in turn are compared with plane-wave density functional theory calculations with periodic boundary conditions. In general, heavyTe/lightTe is predicted to be higher for more oxidized species, and lower for reduced species, with 130Te/125Te fractionations as large as 4‰ at 100οC between coexisting Te(IV) and Te(-II) or Te(0) compounds. This is a much larger fractionation than has been observed in naturally occurring redox pairs (i.e., Te (0) vs. Te(IV) species) so far, suggesting that disequilibrium processes may control
Computable general equilibrium model fiscal year 2013 capability development report
Energy Technology Data Exchange (ETDEWEB)
Edwards, Brian Keith [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Rivera, Michael Kelly [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Boero, Riccardo [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2016-05-17
This report documents progress made on continued developments of the National Infrastructure Simulation and Analysis Center (NISAC) Computable General Equilibrium Model (NCGEM), developed in fiscal year 2012. In fiscal year 2013, NISAC the treatment of the labor market and tests performed with the model to examine the properties of the solutions computed by the model. To examine these, developers conducted a series of 20 simulations for 20 U.S. States. Each of these simulations compared an economic baseline simulation with an alternative simulation that assumed a 20-percent reduction in overall factor productivity in the manufacturing industries of each State. Differences in the simulation results between the baseline and alternative simulations capture the economic impact of the reduction in factor productivity. While not every State is affected in precisely the same way, the reduction in manufacturing industry productivity negatively affects the manufacturing industries in each State to an extent proportional to the reduction in overall factor productivity. Moreover, overall economic activity decreases when manufacturing sector productivity is reduced. Developers ran two additional simulations: (1) a version of the model for the State of Michigan, with manufacturing divided into two sub-industries (automobile and other vehicle manufacturing as one sub-industry and the rest of manufacturing as the other subindustry); and (2) a version of the model for the United States, divided into 30 industries. NISAC conducted these simulations to illustrate the flexibility of industry definitions in NCGEM and to examine the simulation properties of in more detail.
Institute of Scientific and Technical Information of China (English)
LIN Yangzheng; LI Jiding; ZENG Chuyi; CHEN Cuixian
2005-01-01
The LIQUAC model is often used to predict vapor-liquid equilibria, osmotic coefficients, and mean ion activity coefficients for electrolyte systems. This paper describes a thermodynamic method to analyze solid-liquid equilibrium for electrolytes in mixed solvents solutions using the LIQUAC model. The KCl solubilities in mixed water-ethanol solutions are predicted with the LIQUAC model and its original interaction parameters. This method is also used to obtain new K+-ethanol interaction parameters in the LIQUAC model from the solubility data. The new interaction parameters accurately predict the vapor-liquid equilibrium data of K+ salts (including KCl, KBr, and KCOOCH3) in mixed water-ethanol solutions. The results illustrate the flexibility of the LIQUAC model which can predict not only vapor-liquid equilibrium but also solid-liquid equilibrium in mixed solvent systems.
An Equilibrium-Based Model of Gas Reaction and Detonation
Energy Technology Data Exchange (ETDEWEB)
Trowbridge, L.D.
2000-04-01
During gaseous diffusion plant operations, conditions leading to the formation of flammable gas mixtures may occasionally arise. Currently, these could consist of the evaporative coolant CFC-114 and fluorinating agents such as F2 and ClF3. Replacement of CFC-114 with a non-ozone-depleting substitute is planned. Consequently, in the future, the substitute coolant must also be considered as a potential fuel in flammable gas mixtures. Two questions of practical interest arise: (1) can a particular mixture sustain and propagate a flame if ignited, and (2) what is the maximum pressure that can be generated by the burning (and possibly exploding) gas mixture, should it ignite? Experimental data on these systems, particularly for the newer coolant candidates, are limited. To assist in answering these questions, a mathematical model was developed to serve as a tool for predicting the potential detonation pressures and for estimating the composition limits of flammability for these systems based on empirical correlations between gas mixture thermodynamics and flammability for known systems. The present model uses the thermodynamic equilibrium to determine the reaction endpoint of a reactive gas mixture and uses detonation theory to estimate an upper bound to the pressure that could be generated upon ignition. The model described and documented in this report is an extended version of related models developed in 1992 and 1999.
Ising Model Reprogramming of a Repeat Protein's Equilibrium Unfolding Pathway.
Millership, C; Phillips, J J; Main, E R G
2016-05-08
Repeat proteins are formed from units of 20-40 aa that stack together into quasi one-dimensional non-globular structures. This modular repetitive construction means that, unlike globular proteins, a repeat protein's equilibrium folding and thus thermodynamic stability can be analysed using linear Ising models. Typically, homozipper Ising models have been used. These treat the repeat protein as a series of identical interacting subunits (the repeated motifs) that couple together to form the folded protein. However, they cannot describe subunits of differing stabilities. Here we show that a more sophisticated heteropolymer Ising model can be constructed and fitted to two new helix deletion series of consensus tetratricopeptide repeat proteins (CTPRs). This analysis, showing an asymmetric spread of stability between helices within CTPR ensembles, coupled with the Ising model's predictive qualities was then used to guide reprogramming of the unfolding pathway of a variant CTPR protein. The designed behaviour was engineered by introducing destabilising mutations that increased the thermodynamic asymmetry within a CTPR ensemble. The asymmetry caused the terminal α-helix to thermodynamically uncouple from the rest of the protein and preferentially unfold. This produced a specific, highly populated stable intermediate with a putative dimerisation interface. As such it is the first step in designing repeat proteins with function regulated by a conformational switch. Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.
Stochastic Modeling of Non-equilibrium Bedload Transport
Kuai, Z.; Tsai, C. W.
2009-05-01
Traditional stochastic bed load models aimed to solve for the equilibrium bedload transport rate by matching the rate of bed erosion with the rate of deposition. Bedload transport can be in nonequilibrium even under the steady flow condition, as the quantity of moving particles in the bedload layer may vary. In a nonequilibrium condition, the interchange of sediment particles occurs not only between the bedload layer and the bed surface, but also across the interface between bedload and suspended load. The proposed approach attempts to add a new bedload-suspended load interchange layer to a stochastic bedlod transport model based on the Markov chain. The bedload transport rate is the product of the total particle volume in saltation and the average saltating velocity. We can quantify the number of saltating particles by modeling the occupancy probabilities vector of particles staying in three states (i.e., bed surface, bedload layer, and the interchange layer between the bedload and the suspended load.). The new stochastic bedload relation is validated against existing bedload model. The sudden change of flow and/or sediment condition leads to changes in the transition probabilities. The influence of sudden changes in flow-sediment properties on the bedload transport rate is investigated in this preliminary study. It is found that the neglecting the exchange process between the bedload layer and the suspended layer may lead to non-negligible errors in bedload calculation when the flow and/or sediment conditions change.
Modeling equilibrium adsorption of organic micropollutants onto activated carbon
De Ridder, David J.
2010-05-01
Solute hydrophobicity, polarizability, aromaticity and the presence of H-bond donor/acceptor groups have been identified as important solute properties that affect the adsorption on activated carbon. However, the adsorption mechanisms related to these properties occur in parallel, and their respective dominance depends on the solute properties as well as carbon characteristics. In this paper, a model based on multivariate linear regression is described that was developed to predict equilibrium carbon loading on a specific activated carbon (F400) for solutes reflecting a wide range of solute properties. In order to improve prediction accuracy, groups (bins) of solutes with similar solute properties were defined and solute removals were predicted for each bin separately. With these individual linear models, coefficients of determination (R2) values ranging from 0.61 to 0.84 were obtained. With the mechanistic approach used in developing this predictive model, a strong relation with adsorption mechanisms is established, improving the interpretation and, ultimately, acceptance of the model. © 2010 Elsevier Ltd.
Non-equilibrium structure and dynamics in a microscopic model of thin film active gels
Head, D A; Gompper, G
2013-01-01
In the presence of ATP, molecular motors generate active force dipoles that drive suspensions of protein filaments far from thermodynamic equilibrium, leading to exotic dynamics and pattern formation. Microscopic modelling can help to quantify the relationship between individual motors plus filaments to the large-wavelength properties represented by "hydrodynamic" models. Here we present results of extensive numerical simulations of active gels where the motors and filaments are confined between two infinite parallel plates. Thermal fluctuations and excluded-volume interactions between filaments are included. A systematic variation of rates for motor motion, attachment and detachment, including a differential detachment rate from filament ends, reveals a range of non-equilibrium behaviour. Strong motor binding produces structured filament aggregates that we refer to as asters, bundles or layers, whose stability depends on motor speed and differential end-detachment. The gross features of the dependence of the...
A Multiphase First Order Model for Non-Equilibrium Sand Erosion, Transport and Sedimentation
Preziosi, Luigi; Bruno, Luca
2015-01-01
Three phenomena are involved in sand movement: erosion, wind transport, and sedimentation. This paper presents a comprehensive easy-to-use multiphase model that include all three aspects with a particular attention to situations in which erosion due to wind shear and sedimentation due to gravity are not in equilibrium. The interest is related to the fact that these are the situations leading to a change of profile of the sand bed.
Cueto-Felgueroso, L.; Fu, X.; Juanes, R.
2016-12-01
The description of multicomponent flows with complex phase behavior remains an open challenge in pore-scale modeling. Darcy-scale general purpose simulators assume local thermodynamic equilibrium, and perform equation-of-state-based calculations to make phase equilibrium predictions; that is, to determine the phase volume fractions and their compositions from overall component mole fractions. What remains unclear is whether the thermodynamic equilibrium assumption is valid given the flow conditions, complex structure of the pore space and characteristic time scales for flow. Diffuse-interface theories of multiphase flow have recently emerged as promising tools to understand and simulate complex processes involving the simultaneous flow of two or more immiscible fluid phases. The common goal in these approaches is to formulate thermodynamically consistent stress tensors and mesoscale balance laws, including the impact of surface tension on the momentum balance, as well as properly tracking interfacial dynamics and mass transfer. We propose a phase-field model of multiphase, multicomponent flow, which we use to address the following research questions: What is the impact of the wetting conditions at the pore scale on upscaled descriptions of multiphase flow? What is the impact of the displacement dynamics, pore space structure and wetting conditions on the phase behavior of multicomponent mixtures? We finally investigate upscaling procedures to incorporate non-equilibrium phase behavior at the continuum scale.
Social security as Markov equilibrium in OLG models: A note
DEFF Research Database (Denmark)
Gonzalez Eiras, Martin
2011-01-01
I refine and extend the Markov perfect equilibrium of the social security policy game in Forni (2005) for the special case of logarithmic utility. Under the restriction that the policy function be continuous, instead of differentiable, the equilibrium is globally well defined and its dynamics...
An Integrated Biochemistry Laboratory, Including Molecular Modeling
Hall, Adele J. Wolfson Mona L.; Branham, Thomas R.
1996-11-01
) experience with methods of protein purification; (iii) incorporation of appropriate controls into experiments; (iv) use of basic statistics in data analysis; (v) writing papers and grant proposals in accepted scientific style; (vi) peer review; (vii) oral presentation of results and proposals; and (viii) introduction to molecular modeling. Figure 1 illustrates the modular nature of the lab curriculum. Elements from each of the exercises can be separated and treated as stand-alone exercises, or combined into short or long projects. We have been able to offer the opportunity to use sophisticated molecular modeling in the final module through funding from an NSF-ILI grant. However, many of the benefits of the research proposal can be achieved with other computer programs, or even by literature survey alone. Figure 1.Design of project-based biochemistry laboratory. Modules (projects, or portions of projects) are indicated as boxes. Each of these can be treated independently, or used as part of a larger project. Solid lines indicate some suggested paths from one module to the next. The skills and knowledge required for protein purification and design are developed in three units: (i) an introduction to critical assays needed to monitor degree of purification, including an evaluation of assay parameters; (ii) partial purification by ion-exchange techniques; and (iii) preparation of a grant proposal on protein design by mutagenesis. Brief descriptions of each of these units follow, with experimental details of each project at the end of this paper. Assays for Lysozyme Activity and Protein Concentration (4 weeks) The assays mastered during the first unit are a necessary tool for determining the purity of the enzyme during the second unit on purification by ion exchange. These assays allow an introduction to the concept of specific activity (units of enzyme activity per milligram of total protein) as a measure of purity. In this first sequence, students learn a turbidimetric assay
Nüske, Feliks; Wu, Hao; Prinz, Jan-Hendrik; Wehmeyer, Christoph; Clementi, Cecilia; Noé, Frank
2017-03-01
Many state-of-the-art methods for the thermodynamic and kinetic characterization of large and complex biomolecular systems by simulation rely on ensemble approaches, where data from large numbers of relatively short trajectories are integrated. In this context, Markov state models (MSMs) are extremely popular because they can be used to compute stationary quantities and long-time kinetics from ensembles of short simulations, provided that these short simulations are in "local equilibrium" within the MSM states. However, over the last 15 years since the inception of MSMs, it has been controversially discussed and not yet been answered how deviations from local equilibrium can be detected, whether these deviations induce a practical bias in MSM estimation, and how to correct for them. In this paper, we address these issues: We systematically analyze the estimation of MSMs from short non-equilibrium simulations, and we provide an expression for the error between unbiased transition probabilities and the expected estimate from many short simulations. We show that the unbiased MSM estimate can be obtained even from relatively short non-equilibrium simulations in the limit of long lag times and good discretization. Further, we exploit observable operator model (OOM) theory to derive an unbiased estimator for the MSM transition matrix that corrects for the effect of starting out of equilibrium, even when short lag times are used. Finally, we show how the OOM framework can be used to estimate the exact eigenvalues or relaxation time scales of the system without estimating an MSM transition matrix, which allows us to practically assess the discretization quality of the MSM. Applications to model systems and molecular dynamics simulation data of alanine dipeptide are included for illustration. The improved MSM estimator is implemented in PyEMMA of version 2.3.
Seepage Model for PA Including Dift Collapse
Energy Technology Data Exchange (ETDEWEB)
G. Li; C. Tsang
2000-12-20
The purpose of this Analysis/Model Report (AMR) is to document the predictions and analysis performed using the Seepage Model for Performance Assessment (PA) and the Disturbed Drift Seepage Submodel for both the Topopah Spring middle nonlithophysal and lower lithophysal lithostratigraphic units at Yucca Mountain. These results will be used by PA to develop the probability distribution of water seepage into waste-emplacement drifts at Yucca Mountain, Nevada, as part of the evaluation of the long term performance of the potential repository. This AMR is in accordance with the ''Technical Work Plan for Unsaturated Zone (UZ) Flow and Transport Process Model Report'' (CRWMS M&O 2000 [153447]). This purpose is accomplished by performing numerical simulations with stochastic representations of hydrological properties, using the Seepage Model for PA, and evaluating the effects of an alternative drift geometry representing a partially collapsed drift using the Disturbed Drift Seepage Submodel. Seepage of water into waste-emplacement drifts is considered one of the principal factors having the greatest impact of long-term safety of the repository system (CRWMS M&O 2000 [153225], Table 4-1). This AMR supports the analysis and simulation that are used by PA to develop the probability distribution of water seepage into drift, and is therefore a model of primary (Level 1) importance (AP-3.15Q, ''Managing Technical Product Inputs''). The intended purpose of the Seepage Model for PA is to support: (1) PA; (2) Abstraction of Drift-Scale Seepage; and (3) Unsaturated Zone (UZ) Flow and Transport Process Model Report (PMR). Seepage into drifts is evaluated by applying numerical models with stochastic representations of hydrological properties and performing flow simulations with multiple realizations of the permeability field around the drift. The Seepage Model for PA uses the distribution of permeabilities derived from air injection testing in
Enhanced battery model including temperature effects
Rosca, B.; Wilkins, S.
2013-01-01
Within electric and hybrid vehicles, batteries are used to provide/buffer the energy required for driving. However, battery performance varies throughout the temperature range specific to automotive applications, and as such, models that describe this behaviour are required. This paper presents a dy
Enhanced battery model including temperature effects
Rosca, B.; Wilkins, S.
2013-01-01
Within electric and hybrid vehicles, batteries are used to provide/buffer the energy required for driving. However, battery performance varies throughout the temperature range specific to automotive applications, and as such, models that describe this behaviour are required. This paper presents a dy
Enhanced battery model including temperature effects
Rosca, B.; Wilkins, S.
2013-01-01
Within electric and hybrid vehicles, batteries are used to provide/buffer the energy required for driving. However, battery performance varies throughout the temperature range specific to automotive applications, and as such, models that describe this behaviour are required. This paper presents a
Modeling Mathematical Programs with Equilibrium Constraints in Pyomo
Energy Technology Data Exchange (ETDEWEB)
Hart, William E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Siirola, John Daniel [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
2015-07-01
We describe new capabilities for modeling MPEC problems within the Pyomo modeling software. These capabilities include new modeling components that represent complementar- ity conditions, modeling transformations for re-expressing models with complementarity con- ditions in other forms, and meta-solvers that apply transformations and numeric optimization solvers to optimize MPEC problems. We illustrate the breadth of Pyomo's modeling capabil- ities for MPEC problems, and we describe how Pyomo's meta-solvers can perform local and global optimization of MPEC problems.
Equilibrium models of coronal loops that involve curvature and buoyancy
Hindman, Bradley W
2013-01-01
We construct magnetostatic models of coronal loops in which the thermodynamics of the loop is fully consistent with the shape and geometry of the loop. This is achieved by treating the loop as a thin, compact, magnetic fibril that is a small departure from a force-free state. The density along the loop is related to the loop's curvature by requiring that the Lorentz force arising from this deviation is balanced by buoyancy. This equilibrium, coupled with hydrostatic balance and the ideal gas law, then connects the temperature of the loop with the curvature of the loop without resorting to a detailed treatment of heating and cooling. We present two example solutions: one with a spatially invariant magnetic Bond number (the dimensionless ratio of buoyancy to Lorentz forces) and the other with a constant radius of curvature of the loop's axis. We find that the density and temperature profiles are quite sensitive to curvature variations along the loop, even for loops with similar aspect ratios.
Equilibrium Models of Coronal Loops That Involve Curvature and Buoyancy
Hindman, Bradley W.; Jain, Rekha
2013-12-01
We construct magnetostatic models of coronal loops in which the thermodynamics of the loop is fully consistent with the shape and geometry of the loop. This is achieved by treating the loop as a thin, compact, magnetic fibril that is a small departure from a force-free state. The density along the loop is related to the loop's curvature by requiring that the Lorentz force arising from this deviation is balanced by buoyancy. This equilibrium, coupled with hydrostatic balance and the ideal gas law, then connects the temperature of the loop with the curvature of the loop without resorting to a detailed treatment of heating and cooling. We present two example solutions: one with a spatially invariant magnetic Bond number (the dimensionless ratio of buoyancy to Lorentz forces) and the other with a constant radius of the curvature of the loop's axis. We find that the density and temperature profiles are quite sensitive to curvature variations along the loop, even for loops with similar aspect ratios.
Computable General Equilibrium Techniques for Carbon Tax Modeling
Directory of Open Access Journals (Sweden)
Al-Amin
2009-01-01
Full Text Available Problem statement: Lacking of proper environmental models environmental pollution is now a solemn problem in many developing countries particularly in Malaysia. Some empirical studies of worldwide reveal that imposition of a carbon tax significantly decreases carbon emissions and does not dramatically reduce economic growth. To our knowledge there has not been any research done to simulate the economic impact of emission control policies in Malaysia. Approach: Therefore this study developed an environmental computable general equilibrium model for Malaysia and investigated carbon tax policy responses in the economy applying exogenously different degrees of carbon tax into the model. Three simulations were carried out using a Malaysian social accounting matrix. Results: The carbon tax policy illustrated that a 1.21% reduction of carbon emission reduced the nominal GDP by 0.82% and exports by 2.08%; 2.34% reduction of carbon emission reduced the nominal GDP by 1.90% and exports by 3.97% and 3.40% reduction of carbon emission reduced the nominal GDP by 3.17% and exports by 5.71%. Conclusion/Recommendations: Imposition of successively higher carbon tax results in increased government revenue from baseline by 26.67, 53.07 and 79.28% respectively. However, fixed capital investment increased in scenario 1a by 0.43% and decreased in scenarios 1b and 1c by 0.26 and 1.79% respectively from the baseline. According to our policy findings policy makers should consider 1st (scenario 1a carbon tax policy. This policy results in achieving reasonably good environmental impacts without losing the investment, fixed capital investment, investment share of nominal GDP and government revenue.
Directory of Open Access Journals (Sweden)
Monique Florenzano
2008-09-01
Full Text Available General equilibrium is a central concept of economic theory. Unlike partial equilibrium analysis which study the equilibrium of a particular market under the clause “ceteris paribus” that revenues and prices on the other markets stay approximately unaffected, the ambition of a general equilibrium model is to analyze the simultaneous equilibrium in all markets of a competitive economy. Definition of the abstract model, some of its basic results and insights are presented. The important issues of uniqueness and local uniqueness of equilibrium are sketched; they are the condition for a predictive power of the theory and its ability to allow for statics comparisons. Finally, we review the main extensions of the general equilibrium model. Besides the natural extensions to infinitely many commodities and to a continuum of agents, some examples show how economic theory can accommodate the main ideas in order to study some contexts which were not thought of by the initial model
HTR Spherical Super Lattice Model for Equilibrium Fuel Cycle Analysis
Energy Technology Data Exchange (ETDEWEB)
Gray S. Cahng
2005-09-01
Advanced High Temperature gas-cooled Reactors (HTR) currently being developed (GFR, VHTR - Very High Temperature gas-cooled Reactor, PBMR, and GT-MHR) are able to achieve a simplification of safety through reliance on innovative features and passive systems. One of the innovative features in these HTRs is reliance on ceramic-coated fuel particles to retain the fission products even under extreme accident conditions. The effect of the random fuel kernel distribution in the fuel pebble / block is addressed through the use of the Dancoff correction factor in the resonance treatment. In addition, the Dancoff correction factor is a function of burnup and fuel kernel packing factor, which requires that the Dancoff correction factor be updated during Equilibrium Fuel Cycle (EqFC) analysis. Although HTR fuel is rather homogeneously dispersed in the fuel graphite matrix, the heterogeneity effects in between fuel kernels and pebbles cannot be ignored. The double-heterogeneous lattice model recently developed at the Idaho National Engineering and Environmental Laboratory (INEEL) contains tens of thousands of cubic fuel kernel cells, which makes it very difficult to deplete the fuel, kernel by kernel (KbK), for the EqFC analysis. In addition, it is not possible to preserve the cubic size and packing factor in a spherical fuel pebble. To avoid these difficulties, a newly developed and validated HTR pebble-bed Kernel-by-Kernel spherical (KbK-sph) model, has been developed and verified in this study. The objective of this research is to introduce the KbK-sph model and super whole Pebble lattice model (PLM). The verified double-heterogeneous KbK-sph and pebble homogeneous lattice model (HLM) are used for the fuel burnup chracteristics analysis and important safety parameters validation. This study summarizes and compares the KbK-sph and HLM burnup analyzed results. Finally, we discus the Monte-Carlo coupling with a fuel depletion and buildup code - Origen-2 as a fuel burnup
A metastable equilibrium model for the relative abundances of microbial phyla in a hot spring.
Directory of Open Access Journals (Sweden)
Jeffrey M Dick
Full Text Available Many studies link the compositions of microbial communities to their environments, but the energetics of organism-specific biomass synthesis as a function of geochemical variables have rarely been assessed. We describe a thermodynamic model that integrates geochemical and metagenomic data for biofilms sampled at five sites along a thermal and chemical gradient in the outflow channel of the hot spring known as "Bison Pool" in Yellowstone National Park. The relative abundances of major phyla in individual communities sampled along the outflow channel are modeled by computing metastable equilibrium among model proteins with amino acid compositions derived from metagenomic sequences. Geochemical conditions are represented by temperature and activities of basis species, including pH and oxidation-reduction potential quantified as the activity of dissolved hydrogen. By adjusting the activity of hydrogen, the model can be tuned to closely approximate the relative abundances of the phyla observed in the community profiles generated from BLAST assignments. The findings reveal an inverse relationship between the energy demand to form the proteins at equal thermodynamic activities and the abundance of phyla in the community. The distance from metastable equilibrium of the communities, assessed using an equation derived from energetic considerations that is also consistent with the information-theoretic entropy change, decreases along the outflow channel. Specific divergences from metastable equilibrium, such as an underprediction of the relative abundances of phototrophic organisms at lower temperatures, can be explained by considering additional sources of energy and/or differences in growth efficiency. Although the metabolisms used by many members of these communities are driven by chemical disequilibria, the results support the possibility that higher-level patterns of chemotrophic microbial ecosystems are shaped by metastable equilibrium states that
Non-equilibrium steady states in two-temperature Ising models with Kawasaki dynamics
Borchers, Nick; Pleimling, Michel; Zia, R. K. P.
2013-03-01
From complex biological systems to a simple simmering pot, thermodynamic systems held out of equilibrium are exceedingly common in nature. Despite this, a general theory to describe these types of phenomena remains elusive. In this talk, we explore a simple modification of the venerable Ising model in hopes of shedding some light on these issues. In both one and two dimensions, systems attached to two distinct heat reservoirs exhibit many of the hallmarks of phase transition. When such systems settle into a non-equilibrium steady-state they exhibit numerous interesting phenomena, including an unexpected ``freezing by heating.'' There are striking and surprising similarities between the behavior of these systems in one and two dimensions, but also intriguing differences. These phenomena will be explored and possible approaches to understanding the behavior will be suggested. Supported by the US National Science Foundation through Grants DMR-0904999, DMR-1205309, and DMR-1244666
Energy Technology Data Exchange (ETDEWEB)
Park, Ik Kyu; Cho, Heong Kyu; Kim, Jong Tae; Yoon, Han Young; Jeong, Jae Jun
2007-12-15
A computational model for transient, 3 dimensional 2 phase flows was developed by using 'unstructured-FVM-based, non-staggered, semi-implicit numerical scheme' considering the thermally non-equilibrium droplets. The assumption of the thermally equilibrium between liquid and droplets of previous studies was not used any more, and three energy conservation equations for vapor, liquid, liquid droplets were set up. Thus, 9 conservation equations for mass, momentum, and energy were established to simulate 2 phase flows. In this report, the governing equations and a semi-implicit numerical sheme for a transient 1 dimensional 2 phase flows was described considering the thermally non-equilibrium between liquid and liquid droplets. The comparison with the previous model considering the thermally non-equilibrium between liquid and liquid droplets was also reported.
Kramer, K.; Werf, van der D.C.
2010-01-01
The environment is changing and so are forests, in their functioning, in species composition, and in the species’ genetic composition. Many empirical and process-based models exist to support forest management. However, most of these models do not consider the impact of environmental changes and for
Modeling of equilibrium hollow objects stabilized by electrostatics.
Mani, Ethayaraja; Groenewold, Jan; Kegel, Willem K
2011-05-18
The equilibrium size of two largely different kinds of hollow objects behave qualitatively differently with respect to certain experimental conditions. Yet, we show that they can be described within the same theoretical framework. The objects we consider are 'minivesicles' of ionic and nonionic surfactant mixtures, and shells of Keplerate-type polyoxometalates. The finite-size of the objects in both systems is manifested by electrostatic interactions. We emphasize the importance of constant charge and constant potential boundary conditions. Taking these conditions into account, indeed, leads to the experimentally observed qualitatively different behavior of the equilibrium size of the objects.
Modeling of equilibrium hollow objects stabilized by electrostatics
Energy Technology Data Exchange (ETDEWEB)
Mani, Ethayaraja; Groenewold, Jan; Kegel, Willem K, E-mail: w.k.kegel@uu.nl [Van' t Hoff Laboratory for Physical and Colloid Chemistry, Debye Institute, Utrecht University, Padualaan 8, 3584 CH Utrecht (Netherlands)
2011-05-18
The equilibrium size of two largely different kinds of hollow objects behave qualitatively differently with respect to certain experimental conditions. Yet, we show that they can be described within the same theoretical framework. The objects we consider are 'minivesicles' of ionic and nonionic surfactant mixtures, and shells of Keplerate-type polyoxometalates. The finite-size of the objects in both systems is manifested by electrostatic interactions. We emphasize the importance of constant charge and constant potential boundary conditions. Taking these conditions into account, indeed, leads to the experimentally observed qualitatively different behavior of the equilibrium size of the objects.
Nechyba, Thomas J.
2003-01-01
Synthesizes lessons from school finance research that employs computational structural models to investigate different policy proposals. Suggests that full equilibrium analysis may lead to outcomes that differ from those predicted by partial equilibrium models. (Contains 50 references and 47 notes.) (JOW)
Ohara, N.; Johnson, R. J.
2015-12-01
The inland glacier retreat has often been considered as one of clearest evidences of the global warming last several decades. However, when we try to model the evolution of the inland inter-annual snow storage including glaciers using a standard energy and mass balance snow model, it is impossible to keep the snow storage constant under a constant climate condition. This study treats the inland glaciers as a dynamic equilibrium system that remains constant under static climate condition. We introduced a sub-grid scale parameterization that moves snow/ice from high elevation areas to valleys as the equilibrating factor of the system. This movement of snow/ice occurs by means of wind re-distribution, avalanches, and glaciation. The physically-based model of a dynamic equilibrium snow system at a regional scale was applied to the entire state of Wyoming for long-term simulation. The developed snow model, named RegSnow model, was coupled with the Weather Research and Forecasting (WRF) model to estimate the snow surface energy fluxes during the 33-year-long historical period for transient model calibration. The RegSnow model predicted that 82.2% of interannual snow and ice storage in Wyoming may disappear by 2100 under the RCP4.5 emission scenario based on the climate projection by CMIP5 GCMs.
A non-equilibrium model for soil heating and moisture transport during extreme surface heating
Directory of Open Access Journals (Sweden)
W. J. Massman
2015-03-01
Full Text Available With increasing use of prescribed fire by land managers and increasing likelihood of wildfires due to climate change comes the need to improve modeling capability of extreme heating of soils during fires. This issue is addressed here by developing a one-dimensional non-equilibrium model of soil evaporation and transport of heat, soil moisture, and water vapor, for use with surface forcing ranging from daily solar cycles to extreme conditions encountered during fires. The model employs a linearized Crank–Nicolson scheme for the conservation equations of energy and mass and its performance is evaluated against dynamic soil temperature and moisture observations obtained during laboratory experiments on soil samples exposed to surface heat fluxes ranging between 10 000 and 50 000 W m−2. The Hertz–Knudsen equation is the basis for constructing the model's non-equilibrium evaporative source term. The model includes a dynamic residual soil moisture as a function of temperature and soil water potential, which allows the model to capture some of the dynamic aspects of the strongly bound soil moisture that seems to require temperatures well beyond 150 °C to fully evaporate. Furthermore, the model emulates the observed increase in soil moisture ahead of the drying front and the hiatus in the soil temperature rise during the strongly evaporative stage of drying. It also captures the observed rapid evaporation of soil moisture that occurs at relatively low temperatures (50–90 °C. Sensitivity analyses indicate that the model's success results primarily from the use of a temperature and moisture potential dependent condensation coefficient in the evaporative source term. The model's solution for water vapor density (and vapor pressure, which can exceed one standard atmosphere, cannot be experimentally verified, but they are supported by results from (earlier and very different models developed for somewhat different purposes and for different porous
Dynamic non-equilibrium wall-modeling for large eddy simulation at high Reynolds numbers
Kawai, Soshi; Larsson, Johan
2013-01-01
A dynamic non-equilibrium wall-model for large-eddy simulation at arbitrarily high Reynolds numbers is proposed and validated on equilibrium boundary layers and a non-equilibrium shock/boundary-layer interaction problem. The proposed method builds on the prior non-equilibrium wall-models of Balaras et al. [AIAA J. 34, 1111-1119 (1996)], 10.2514/3.13200 and Wang and Moin [Phys. Fluids 14, 2043-2051 (2002)], 10.1063/1.1476668: the failure of these wall-models to accurately predict the skin friction in equilibrium boundary layers is shown and analyzed, and an improved wall-model that solves this issue is proposed. The improvement stems directly from reasoning about how the turbulence length scale changes with wall distance in the inertial sublayer, the grid resolution, and the resolution-characteristics of numerical methods. The proposed model yields accurate resolved turbulence, both in terms of structure and statistics for both the equilibrium and non-equilibrium flows without the use of ad hoc corrections. Crucially, the model accurately predicts the skin friction, something that existing non-equilibrium wall-models fail to do robustly.
Non-equilibrium model of two-phase porous media flow with phase change
Cueto-Felgueroso, L.; Fu, X.; Juanes, R.
2014-12-01
The efficient simulation of multi-phase multi-component flow through geologic porous media is challenging and computationally intensive, yet quantitative modeling of these processes is essential in engineering and the geosciences. Multiphase flow with phase change and complex phase behavior arises in numerous applications, including enhanced oil recovery, steam injection in groundwater remediation, geologic CO2 storage and enhanced geothermal energy systems. A challenge of multiphase compositional simulation is that the number of existing phases varies with position and time, and thus the number of state variables in the saturation-based conservation laws is a function of space and time. The tasks of phase-state identification and determination of the composition of the different phases are performed assuming local thermodynamic equilibrium. Here we investigate a thermodynamically consistent formulation for non-isothermal two-phase flow, in systems where the hypothesis of instantaneous local equilibrium does not hold. Non-equilibrium effects are important in coarse-scale simulations where the assumption of complete mixing in each gridblock is not realistic. We apply our model to steam injection in water-saturated porous media.
Energy Technology Data Exchange (ETDEWEB)
Nikolaeva, L.S.; Prikhod' ko, N.V.; Evseev, A.M.; Rozen, A.M.; Kolychev, A.E.; Gontar, B.G. (Moskovskij Gosudarstvennyj Univ. (USSR). Khimicheskij Fakul' tet)
1982-07-01
Using as an example regression models of extraction systems HNO/sub 3/-TBP-H/sub 2/O, UO/sub 2/(NO/sub 3/)/sub 2/-TBP-H/sub 2/O it has been shown that disregard of errors of the controlled (independent) variables 3% measurement error of UO/sub 2/(NO/sub 3/)/sub 2/ equilibrium concentration and 3% error of the determination of HNO/sub 3/ activity coefficient results in the displacement of evaluations of certain equilibria constants and leads to incorrect conclusion on the mechanism of chemical equilibria.
Institute of Scientific and Technical Information of China (English)
JIANG; Tao; CHEN; Yiqing
2005-01-01
Recently, Tang established a local asymptotic relation for the ruin probability to the Cram(e)r-Lunbderg risk model.In this short note we extend the corresponding result to the equilibrium renewal risk model.
Equilibrium and Non-equilibrium Ising Models by Means of PCA
Lancia, Carlo; Scoppola, Benedetto
2013-11-01
We propose a unified approach to reversible and irreversible pca dynamics, and we show that in the case of 1D and 2D nearest neighbor Ising systems with periodic boundary conditions we are able to compute the stationary measure of the dynamics also when the latter is irreversible. We also show how, according to (P. Dai Pra et al. in J. Stat. Phys. 149(4):722-737, 2012), the stationary measure is very close to the Gibbs for a suitable choice of the parameters of the pca dynamics, both in the reversible and in the irreversible cases. We discuss some numerical aspects regarding this topic, including a possible parallel implementation.
Equilibrium dynamics of the sub-Ohmic spin-boson model under bias
Zheng, Da-Chuan; Tong, Ning-Hua
2017-06-01
Using the bosonic numerical renormalization group method, we studied the equilibrium dynamical correlation function C(ω) of the spin operator σ z for the biased sub-Ohmic spin-boson model. The small-ω behavior C(ω )\\propto {ω }s is found to be universal and independent of the bias ɛ and the coupling strength α (except at the quantum critical point α ={α }{{c}} and ɛ = 0). Our NRG data also show C(ω )\\propto {χ }2{ω }s for a wide range of parameters, including the biased strong coupling regime (\\varepsilon \
DEFF Research Database (Denmark)
Zhu, Huayang; Ricote, Sandrine; Coors, W. Grover;
2014-01-01
A model-based approach is used to interpret equilibrium and transient conductivity measurements for 10% gadolinium-doped ceria: Ce0.9Gd0.1O1.95 − δ (GDC10). The measurements were carried out by AC impedance spectroscopy on slender extruded GDC10 rods. Although equilibrium conductivity measurements...
General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures
Liu, Yen; Panesi, Marco; Sahai, Amal; Vinokur, Marcel
2015-04-01
This paper opens a new door to macroscopic modeling for thermal and chemical non-equilibrium. In a game-changing approach, we discard conventional theories and practices stemming from the separation of internal energy modes and the Landau-Teller relaxation equation. Instead, we solve the fundamental microscopic equations in their moment forms but seek only optimum representations for the microscopic state distribution function that provides converged and time accurate solutions for certain macroscopic quantities at all times. The modeling makes no ad hoc assumptions or simplifications at the microscopic level and includes all possible collisional and radiative processes; it therefore retains all non-equilibrium fluid physics. We formulate the thermal and chemical non-equilibrium macroscopic equations and rate coefficients in a coupled and unified fashion for gases undergoing completely general transitions. All collisional partners can have internal structures and can change their internal energy states after transitions. The model is based on the reconstruction of the state distribution function. The internal energy space is subdivided into multiple groups in order to better describe non-equilibrium state distributions. The logarithm of the distribution function in each group is expressed as a power series in internal energy based on the maximum entropy principle. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients succinctly to any order. The model's accuracy depends only on the assumed expression of the state distribution function and the number of groups used and can be self-checked for accuracy and convergence. We show that the macroscopic internal energy transfer, similar to mass and momentum transfers, occurs through nonlinear collisional processes and is not a simple relaxation process described by, e.g., the Landau-Teller equation. Unlike the classical vibrational energy
An equilibrium model for the coupled ocean-atmosphere boundary layer in the tropics
Sui, C.-H.; Lau, K.-M.; Betts, Alan K.
A coupled model is used to study the equilibrium state of the ocean-atmosphere boundary layer in the tropics. The atmospheric model is a one-dimensional thermodynamic model for a partially mixed, partly cloudy convective boundary layer (CBL), including the effects of cloud-top subsidence, surface momentum and heat (latent and sensible) fluxes, and realistic radiative transfer for both shortwaves and longwaves (Betts and Ridgway, 1988; 1989). The oceanic model is a thermodynamic model for a well-mixed layer, with a closure constraint based on a one-dimensional turbulent kinetic energy (TKE) equation following Kraus and Turner (1967). Results of several sets of experiments are reported in this paper. In the first two sets of experiments, with sea surface temperature (SST) specified, we solve the equilibrium state of the coupled system as a function of SST for a given surface wind (case 1) and as a function of surface wind for a given SST (case 2). In both cases the depth of the CBL and the ocean mixed layer (OML) increases and the upwelling below the OML decreases, corresponding to either increasing SST or increasing surface wind. The deepening of the equilibrium CBL is primarily linked to the increase of CBL moisture with increasing SST and surface wind. The increase of OML depth and decrease of upwelling are due to a decrease of net downward heat flux with increasing SST and the generation of TKE by increasing wind. In another two sets of experiments, we solve for the coupled ocean-atmosphere model iteratively as a function of surface wind for a fixed upwelling (case 3) and a fixed OML depth (case 4). SST falls with increasing wind in both cases, but the fall is steeper in case 4, because the OML depth is fixed, whereas in case 3 the depth is allowed to deepen and the cooling is spread over a larger mass of water. The decrease of evaporation with increasing wind in case 4 leads to a very dry and shallow CBL. Results of further experiments with surface wind and SST
Monte Carlo modeling of Lead-Cooled Fast Reactor in adiabatic equilibrium state
Energy Technology Data Exchange (ETDEWEB)
Stanisz, Przemysław, E-mail: pstanisz@agh.edu.pl; Oettingen, Mikołaj, E-mail: moettin@agh.edu.pl; Cetnar, Jerzy, E-mail: cetnar@mail.ftj.agh.edu.pl
2016-05-15
includes burnup calculations in a two-batch fuel reloading pattern, assessment of the equilibrium fuel composition based on MOX with minor actinides, examination of power peaking with its evolution with burnup, and modeling of control rod operation for its influence on breeding gain and criticality.
General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures
Energy Technology Data Exchange (ETDEWEB)
Liu, Yen, E-mail: yen.liu@nasa.gov; Vinokur, Marcel [NASA Ames Research Center, Moffett Field, California 94035 (United States); Panesi, Marco; Sahai, Amal [University of Illinois, Urbana-Champaign, Illinois 61801 (United States)
2015-04-07
This paper opens a new door to macroscopic modeling for thermal and chemical non-equilibrium. In a game-changing approach, we discard conventional theories and practices stemming from the separation of internal energy modes and the Landau-Teller relaxation equation. Instead, we solve the fundamental microscopic equations in their moment forms but seek only optimum representations for the microscopic state distribution function that provides converged and time accurate solutions for certain macroscopic quantities at all times. The modeling makes no ad hoc assumptions or simplifications at the microscopic level and includes all possible collisional and radiative processes; it therefore retains all non-equilibrium fluid physics. We formulate the thermal and chemical non-equilibrium macroscopic equations and rate coefficients in a coupled and unified fashion for gases undergoing completely general transitions. All collisional partners can have internal structures and can change their internal energy states after transitions. The model is based on the reconstruction of the state distribution function. The internal energy space is subdivided into multiple groups in order to better describe non-equilibrium state distributions. The logarithm of the distribution function in each group is expressed as a power series in internal energy based on the maximum entropy principle. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients succinctly to any order. The model’s accuracy depends only on the assumed expression of the state distribution function and the number of groups used and can be self-checked for accuracy and convergence. We show that the macroscopic internal energy transfer, similar to mass and momentum transfers, occurs through nonlinear collisional processes and is not a simple relaxation process described by, e.g., the Landau-Teller equation. Unlike the classical vibrational energy
Xie, W.; Li, N.; Wu, J.-D.; Hao, X.-L.
2014-04-01
Disaster damages have negative effects on the economy, whereas reconstruction investment has positive effects. The aim of this study is to model economic causes of disasters and recovery involving the positive effects of reconstruction activities. Computable general equilibrium (CGE) model is a promising approach because it can incorporate these two kinds of shocks into a unified framework and furthermore avoid the double-counting problem. In order to factor both shocks into the CGE model, direct loss is set as the amount of capital stock reduced on the supply side of the economy; a portion of investments restores the capital stock in an existing period; an investment-driven dynamic model is formulated according to available reconstruction data, and the rest of a given country's saving is set as an endogenous variable to balance the fixed investment. The 2008 Wenchuan Earthquake is selected as a case study to illustrate the model, and three scenarios are constructed: S0 (no disaster occurs), S1 (disaster occurs with reconstruction investment) and S2 (disaster occurs without reconstruction investment). S0 is taken as business as usual, and the differences between S1 and S0 and that between S2 and S0 can be interpreted as economic losses including reconstruction and excluding reconstruction, respectively. The study showed that output from S1 is found to be closer to real data than that from S2. Economic loss under S2 is roughly 1.5 times that under S1. The gap in the economic aggregate between S1 and S0 is reduced to 3% at the end of government-led reconstruction activity, a level that should take another four years to achieve under S2.
A non-equilibrium picture of the chemical freeze-out in hadronic thermal models
De Assis, Leonardo P G; Chiapparini, Marcelo; Hirsch, Luciana R; Delfino, Antonio
2012-01-01
Thermal models have proven to be an useful and simple tool used to make theoretical predictions and data analysis in relativistic and ultra-relativistic heavy ion collisions. A new version of these models is presented here, incorporating a non equilibrium feature to the description of the intermediate fireball state formed at the chemical freeze-out. Two different effective temperatures are attributed to the expanding fireball, regarding its baryonic and mesonic sectors. The proposal is not merely to include an additional degree of freedom to reach a better adjustment to the data, but to open a room in the model conception for considerations on the non-equilibrium scenario of the system evolution. A set of well consolidated data for particles production is used to validated the reformulated version of thermal models presented here. A rather good performance of the extended version was verified, both for the quality of particle ratio data fittings as well as for describing the asymptotic energy behavior of tem...
Stability of equilibrium points in intraguild predation model with disease with SI model
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.
A stochastic equilibrium model for the North American natural gas market
Zhuang, Jifang
This dissertation is an endeavor in the field of energy modeling for the North American natural gas market using a mixed complementarity formulation combined with the stochastic programming. The genesis of the stochastic equilibrium model presented in this dissertation is the deterministic market equilibrium model developed in [Gabriel, Kiet and Zhuang, 2005]. Based on some improvements that we made to this model, including proving new existence and uniqueness results, we present a multistage stochastic equilibrium model with uncertain demand for the deregulated North American natural gas market using the recourse method of the stochastic programming. The market participants considered by the model are pipeline operators, producers, storage operators, peak gas operators, marketers and consumers. Pipeline operators are described with regulated tariffs but also involve "congestion pricing" as a mechanism to allocate scarce pipeline capacity. Marketers are modeled as Nash-Cournot players in sales to the residential and commercial sectors but price-takers in all other aspects. Consumers are represented by demand functions in the marketers' problem. Producers, storage operators and peak gas operators are price-takers consistent with perfect competition. Also, two types of the natural gas markets are included: the long-term and spot markets. Market participants make both high-level planning decisions (first-stage decisions) in the long-term market and daily operational decisions (recourse decisions) in the spot market subject to their engineering, resource and political constraints, resource constraints as well as market constraints on both the demand and the supply side, so as to simultaneously maximize their expected profits given others' decisions. The model is shown to be an instance of a mixed complementarity problem (MiCP) under minor conditions. The MiCP formulation is derived from applying the Karush-Kuhn-Tucker optimality conditions of the optimization problems
Righter, K.; Danielson, L.; Pando, K.; Shofner, G.; Lee, C. -T.
2013-01-01
Siderophile elements have been used to constrain conditions of core formation and differentiation for the Earth, Mars and other differentiated bodies [1]. Recent models for the Earth have concluded that the mantle and core did not fully equilibrate and the siderophile element contents of the mantle can only be explained under conditions where the oxygen fugacity changes from low to high during accretion and the mantle and core do not fully equilibrate [2,3]. However these conclusions go against several physical and chemical constraints. First, calculations suggest that even with the composition of accreting material changing from reduced to oxidized over time, the fO2 defined by metal-silicate equilibrium does not change substantially, only by approximately 1 logfO2 unit [4]. An increase of more than 2 logfO2 units in mantle oxidation are required in models of [2,3]. Secondly, calculations also show that metallic impacting material will become deformed and sheared during accretion to a large body, such that it becomes emulsified to a fine scale that allows equilibrium at nearly all conditions except for possibly the length scale for giant impacts [5] (contrary to conclusions of [6]). Using new data for D(Mo) metal/silicate at high pressures, together with updated partitioning expressions for many other elements, we will show that metal-silicate equilibrium across a long span of Earth s accretion history may explain the concentrations of many siderophile elements in Earth's mantle. The modeling includes refractory elements Ni, Co, Mo, and W, as well as highly siderophile elements Au, Pd and Pt, and volatile elements Cd, In, Bi, Sb, Ge and As.
Vapor-liquid equilibrium thermodynamics of N2 + CH4 - Model and Titan applications
Thompson, W. R.; Zollweg, John A.; Gabis, David H.
1992-01-01
A thermodynamic model is presented for vapor-liquid equilibrium in the N2 + CH4 system, which is implicated in calculations of the Titan tropospheric clouds' vapor-liquid equilibrium thermodynamics. This model imposes constraints on the consistency of experimental equilibrium data, and embodies temperature effects by encompassing enthalpy data; it readily calculates the saturation criteria, condensate composition, and latent heat for a given pressure-temperature profile of the Titan atmosphere. The N2 content of condensate is about half of that computed from Raoult's law, and about 30 percent greater than that computed from Henry's law.
Non equilibrium dynamics of mixing, oscillations, and equilibration: A model study
Energy Technology Data Exchange (ETDEWEB)
Ho, Chiu Man; Boyanovsky, D.; Ho, C. M.
2006-12-22
The non-equilibrium dynamics of mixing, oscillations and equilibration is studied in a field theory of flavored neutral mesons that effectively models two flavors of mixed neutrinos, in interaction with other mesons that represent a thermal bath of hadrons or quarks and charged leptons. This model describes the general features of neutrino mixing and relaxation via charged currents in a medium. The reduced density matrix and the non-equilibrium effective action that describes the propagation of neutrinos is obtained by integrating out the bath degrees of freedom. We obtain the dispersion relations, mixing angles and relaxation rates of ``neutrino'' quasiparticles. The dispersion relations and mixing angles are of the same form as those of neutrinos in the medium, and the relaxation rates are given by $\\Gamma_1(k) = \\Gamma_{ee}(k) \\cos^2\\theta_m(k)+\\Gamma_{\\mu\\mu}(k)\\sin^2\\theta_m(k); \\Gamma_2(k)= \\Gamma_{\\mu\\mu}(k) \\cos^2\\theta_m(k)+\\Gamma_{ee}(k)\\sin^2\\theta_m(k) $ where $\\Gamma_{\\alpha\\alpha}(k)$ are the relaxation rates of the flavor fields in \\emph{absence} of mixing, and $\\theta_m(k)$ is the mixing angle in the medium. A Weisskopf-Wigner approximation that describes the asymptotic time evolution in terms of a non-hermitian Hamiltonian is derived. At long time $>>\\Gamma^{-1}_{1,2}$ ``neutrinos'' equilibrate with the bath. The equilibrium density matrix is nearly diagonal in the basis of eigenstates of an \\emph{effective Hamiltonian that includes self-energy corrections in the medium}. The equilibration of ``sterile neutrinos'' via active-sterile mixing is discussed.
An Iterative Method for the Construction of Equilibrium N-Body Models for Stellar Disks
Rodionov, S A
2006-01-01
One widely used technique for the construction of equilibrium models of stellar disks is based on the Jeans equations and the moments of velocity distribution functions derived using these equations. Stellar disks constructed using this technique are shown to be "not entirely" in equilibrium. Our attempt to abandon the epicyclic approximation and the approximation of infinite isothermal layers, which are commonly adopted in this technique, failed to improve the situation substantially. We conclude that the main drawback of techniques based on the Jeans equations is that the system of equations employed is not closed, and therefore requires adopting an essentially ad hoc additional closure condition. A new iterative approach to constructing equilibrium N-body models with a given density distribution is proposed. The main idea behind this approach is that a model is first constructed using some approximation method, and is then allowed to adjust to an equilibrium state with the specified density and the require...
A development of multi-Species mass transport model considering thermodynamic phase equilibrium
DEFF Research Database (Denmark)
Hosokawa, Yoshifumi; Yamada, Kazuo; Johannesson, Björn
2008-01-01
In this paper, a multi-species mass transport model, which can predict time dependent variation of pore solution and solid-phase composition due to the mass transport into the hardened cement paste, has been developed. Since most of the multi-species models established previously, based...... by the penetration of mineral salts during marine seawater exposure conditions. Those phenomena in concrete can be predicted using the coupled multi-species mass transport model and the thermodynamic equilibrium model described in this paper....... on the Poisson-Nernst-Planck theory, did not involve the modeling of chemical process, it has been coupled to thermodynamic equilibrium model in this study. By the coupling of thermodynamic equilibrium model, the multi-species model could simulate many different behaviours in hardened cement paste such as: (i...
An Initial Non-Equilibrium Porous-Media Model for CFD Simulation of Stirling Regenerators
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.
Three Stage Equilibrium Model for Coal Gasification in Entrained Flow Gasifiers Based on Aspen Plus
Institute of Scientific and Technical Information of China (English)
KONG Xiangdong; ZHONG Weimin; DU Wenli; QIAN Feng
2013-01-01
A three stage equilibrium model is developed for coal gasification in the Texaco type coal gasifiers based on Aspen Plus to calculate the composition of product gas,carbon conversion,and gasification temperature.The model is divided into three stages including pyrolysis and combustion stage,char gas reaction stage,and gas phase reaction stage.Part of the water produced in the pyrolysis and combustion stage is assumed to be involved in the second stage to react with the unburned carbon.Carbon conversion is then estimated in the second stage by steam participation ratio expressed as a function of temperature.And the gas product compositions are calculated from gas phase reactions in the third stage.The simulation results are consistent with published experimental data.
NUMERICAL MODELING OF CHANNEL EQUILIBRIUM PROFILE AND ITS EFFECT ON FLOOD CONTROL
Institute of Scientific and Technical Information of China (English)
无
2002-01-01
Based on the morphology of Luoshan-Hankou reach at the middle Yangtze River, the one-dimensional, unsteady flow and sediment transport numerical model was adopted to study the generalized channel equilibrium profile. The variation of the longitudinal equilibrium profile, and the relation with the condition of the inflow water and sediment from the upper reach were analyzed. Meanwhile, the numerical simulation results were compared with the corresponding theoretical results. Finally, the equilibrium longitudinal slope variations and its impact on flood control were analyzed after the sediment transport process has changed.
The General Equilibrium Model with Joint Ownership of the Corporation (Voting Stock and the Core),
general equilibrium system. The point specifically is that the Arrow-Debreu treatment of the joint ownership of industry by introducing shares which can be treated, requires further specification. The need for further specification can be seen immediately when this model is examined not for the competitive equilibrium but for the core. It is well known that the competitive equilibrium is contained within the core. However it will be shown that unless extra conditions are imposed on the control of stock the resultant game may have no core whatsoever and hence no competitive
Non-equilibrium Monte Carlo dynamics of the Sherrington-Kirkpatrick mean field spin glass model
Baldassarri, Andrea
1996-01-01
We present a numerical study of the non-equilibrium dynamics of the Sherrington-Kirkpatrick model. We analize the overlap distribution between the configurations visited at the time t and in particular its scaling behaviour with the size of the system. We find two different non-equilibrium dynamical regimes. The first is a proper Out of Equilibrium Regime, that is the relevant regime for the dynamics of an infinite system. The second is an Intermediate Regime that separates the Out of Equilib...
Quantum Cournot equilibrium for the Hotelling-Smithies model of product choice
Rahaman, Ramij; Basu, B
2012-01-01
This paper demonstrates the quantization of a spatial Cournot duopoly model with product choice, a two stage game focusing on non-cooperation in locations and quantities. With quantization, the players can access a continuous set of strategies, using continuous variable quantum mechanical approach. The presence of quantum entanglement in the initial state identifies a quantity equilibrium for every location pair choice with any transport cost. Also higher profit is obtained by the firms at Nash equilibrium. Adoption of quantum strategies rewards us by the existence of a larger quantum strategic space at equilibrium.
Parametrizing coarse grained models for molecular systems at equilibrium
Kalligiannaki, E.
2016-10-18
Hierarchical coarse graining of atomistic molecular systems at equilibrium has been an intensive research topic over the last few decades. In this work we (a) review theoretical and numerical aspects of different parametrization methods (structural-based, force matching and relative entropy) to derive the effective interaction potential between coarse-grained particles. All methods approximate the many body potential of mean force; resulting, however, in different optimization problems. (b) We also use a reformulation of the force matching method by introducing a generalized force matching condition for the local mean force in the sense that allows the approximation of the potential of mean force under both linear and non-linear coarse graining mappings (E. Kalligiannaki, et al., J. Chem. Phys. 2015). We apply and compare these methods to: (a) a benchmark system of two isolated methane molecules; (b) methane liquid; (c) water; and (d) an alkane fluid. Differences between the effective interactions, derived from the various methods, are found that depend on the actual system under study. The results further reveal the relation of the various methods and the sensitivities that may arise in the implementation of numerical methods used in each case.
Parametrizing coarse grained models for molecular systems at equilibrium
Kalligiannaki, E.; Chazirakis, A.; Tsourtis, A.; Katsoulakis, M. A.; Plecháč, P.; Harmandaris, V.
2016-10-01
Hierarchical coarse graining of atomistic molecular systems at equilibrium has been an intensive research topic over the last few decades. In this work we (a) review theoretical and numerical aspects of different parametrization methods (structural-based, force matching and relative entropy) to derive the effective interaction potential between coarse-grained particles. All methods approximate the many body potential of mean force; resulting, however, in different optimization problems. (b) We also use a reformulation of the force matching method by introducing a generalized force matching condition for the local mean force in the sense that allows the approximation of the potential of mean force under both linear and non-linear coarse graining mappings (E. Kalligiannaki, et al., J. Chem. Phys. 2015). We apply and compare these methods to: (a) a benchmark system of two isolated methane molecules; (b) methane liquid; (c) water; and (d) an alkane fluid. Differences between the effective interactions, derived from the various methods, are found that depend on the actual system under study. The results further reveal the relation of the various methods and the sensitivities that may arise in the implementation of numerical methods used in each case.
Tromson, Clara; Bulle, Cécile; Deschênes, Louise
2017-03-01
In life cycle assessment (LCA), the potential terrestrial ecotoxicity effect of metals, calculated as the effect factor (EF), is usually extrapolated from aquatic ecotoxicological data using the equilibrium partitioning method (EqP) as it is more readily available than terrestrial data. However, when following the AMI recommendations (i.e. with at least enough species that represents three different phyla), there are not enough terrestrial data for which soil properties or metal speciation during ecotoxicological testing are specified to account for the influence of soil property variations on metal speciation when using this approach. Alternatively, the TBLM (Terrestrial Biotic Ligand Model) has been used to determine an EF that accounts for speciation, but is not available for metals; hence it cannot be consistently applied to metals in an LCA context. This paper proposes an approach to include metal speciation by regionalizing the EqP method for Cu, Ni and Zn with a geochemical speciation model (the Windermere Humic Aqueous Model 7.0), for 5213 soils selected from the Harmonized World Soil Database. Results obtained by this approach (EF(EqP)regionalized) are compared to the EFs calculated with the conventional EqP method, to the EFs based on available terrestrial data and to the EFs calculated with the TBLM (EF(TBLM)regionalized) when available. The spatial variability contribution of the EF to the overall spatial variability of the characterization factor (CF) has been analyzed. It was found that the EFs(EqP)regionalized show a significant spatial variability. The EFs calculated with the two non-regionalized methods (EqP and terrestrial data) fall within the range of the EFs(EqP)regionalized. The EFs(TBLM)regionalized cover a larger range of values than the EFs(EqP)regionalized but the two methods are not correlated. This paper highlights the importance of including speciation into the terrestrial EF and shows that using the regionalized EqP approach is not an
Directory of Open Access Journals (Sweden)
Xiaoming Fan
2014-01-01
Full Text Available We discuss multigroup SIRS (susceptible, infectious, and recovered epidemic models with random perturbations. We carry out a detailed analysis on the asymptotic behavior of the stochastic model; when reproduction number ℛ0>1, we deduce the globally asymptotic stability of the endemic equilibrium by measuring the difference between the solution and the endemic equilibrium of the deterministic model in time average. Numerical methods are employed to illustrate the dynamic behavior of the model and simulate the system of equations developed. The effect of the rate of immunity loss on susceptible and recovered individuals is also analyzed in the deterministic model.
Stability Analysis of an Infectious Disease Free Equilibrium of Hepatitis B Model
Directory of Open Access Journals (Sweden)
A.A. Momoh
2011-09-01
Full Text Available In this research study, we proposed an (M-S-E-I-R model to understand the transmission dynamics and control of HBV taking into consideration passive immunisation, treatment of exposed individuals at latent period and infectious Hepatitis B treatment. We established the disease free equilibrium state and epidemic equilibrium state of the model. Stability analysis was carried out on the disease free equilibrium state and it was found that λ1 = -μ, λ2 = -μ, λ3 = -(ε+μ, λ4 = -(γ+μ and λ5 = δB/μ -μ hence the disease free equilibrium is stable if δB/μ is less than μ (where δB/μ is number of susceptible individuals produced.
The Equilibrium Analysis of a Closed Economy Model with Government and Money Market Sector
Directory of Open Access Journals (Sweden)
Catalin Angelo Ioan
2011-10-01
Full Text Available In this paper, we first study the static equilibrium of a a closed economy model in terms of dependence on national income and interest rate from the main factors namely the marginal propensity to consume, tax rate, investment rate and the rate of currency demand. In the second part, we study the dynamic equilibrium solutions in terms of stability. We thus obtain the variation functions of national income and interest rate variation and their limit values.
A Tightly Coupled Non-Equilibrium Magneto-Hydrodynamic Model for Inductively Coupled RF Plasmas
2016-02-29
effects are described based on a hybrid State-to-State (StS) approach. A multi-temperature formulation is used to account for thermal non-equilibrium...for Inductively Coupled Radio-Frequency (RF) Plasmas. Non Local Thermodynamic Equilibrium (NLTE) effects are described based on a hybrid State-to-State...usually obtained through quantum chemistry calculations51–56 or through phenomenological models providing a simplified descrip- tion of the kinetic
Modelling non-equilibrium thermodynamic systems from the speed-gradient principle
Khantuleva, Tatiana A.; Shalymov, Dmitry S.
2017-03-01
The application of the speed-gradient (SG) principle to the non-equilibrium distribution systems far away from thermodynamic equilibrium is investigated. The options for applying the SG principle to describe the non-equilibrium transport processes in real-world environments are discussed. Investigation of a non-equilibrium system's evolution at different scale levels via the SG principle allows for a fresh look at the thermodynamics problems associated with the behaviour of the system entropy. Generalized dynamic equations for finite and infinite number of constraints are proposed. It is shown that the stationary solution to the equations, resulting from the SG principle, entirely coincides with the locally equilibrium distribution function obtained by Zubarev. A new approach to describe time evolution of systems far from equilibrium is proposed based on application of the SG principle at the intermediate scale level of the system's internal structure. The problem of the high-rate shear flow of viscous fluid near the rigid plane plate is discussed. It is shown that the SG principle allows closed mathematical models of non-equilibrium processes to be constructed. This article is part of the themed issue 'Horizons of cybernetical physics'.
Renormalization-group studies of three model systems far from equilibrium
Georgiev, Ivan Tsvetanov
This thesis describes the development of analytical and computational techniques for systems far from equilibrium and their application to three model systems. Each of the model systems reaches a non-equilibrium steady state and exhibits one or more phase transitions. We first introduce a new position-space renormalization-group approach and illustrate its application using the one-dimensional fully asymmetric exclusion process. We have constructed a recursion relation for the relevant dynamic parameters for this model and have reproduced all of the important critical features of the model, including the exact positions of the critical point and the first and second order phase boundaries. The method yields an approximate value for the critical exponent nu which is very close to the known value. The second major part of this thesis combines information theoretic techniques for calculating the entropy and a Monte Carlo renormalization-group approach. We have used this method to study and compare infinitely driven lattice gases. This approach enables us to calculate the critical exponents associated with the correlation length nu and the order parameter beta. These results are compared to the values predicted from different field theoretic treatments of the models. In the final set of calculations, we build position-space renormalization-group recursion relations from the master equations of small clusters. By obtaining the probability distributions for these clusters numerically, we develop a mapping connecting the parameters specifying the dynamics on different length scales. The resulting flow topology in some ways mimics equilibrium features, with sinks for each phase and fixed points associated with each phase boundary. In addition, though, there are added complexities in the flows, suggesting multiple regions within the ordered phase for some values of parameters, and the presence of an extra "source" fixed point within the ordered phase. Thus, this study
Equilibrium points in the restricted synchronous three-body problem using a mass dipole model
Barbosa Torres dos Santos, Leonardo; Bertachini de Almeida Prado, Antonio F.; Merguizo Sanchez, Diogo
2017-03-01
The objective of the present paper is to investigate the zero velocity curves, using the Jacobi constant C, and to determine the positions of the libration points in the restricted synchronous three-body problem. To perform this task, it is necessary to obtain the equations of motion of a negligible mass traveling in a system composed of two other massive bodies. One of them is assumed to have a spherical shape, while the other one is irregular shaped and modeled as a rotating mass dipole. The locations of the equilibrium points are determined and then, for several values C of the Jacobi constant, the boundary regions are obtained where the motion of the particle is allowed. The zero velocity curves are plotted. Next, the stability of these equilibrium points examined, including the collinear and non-collinear ones. It is found that the collinear points are unstable and the non-collinear ones are linearly stable for lower values of the mass parameter. A comparison with the equivalent results for the dynamics considering three points of mass is made, to emphasize the influence of the elongation of one of the bodies.
Borah, B
2014-01-01
A theoretical model is developed to study the equilibrium electromagnetic properties of a spherically symmetric dust molecular cloud (DMC) structure on the Jeans scale. It applies a technique based on the modified Lane-Emden equation (m-LEE). It considers an inhomogeneous distribution of dust grains in field-free hydrodynamic equilibrium configuration within the framework of exact gravito-electrostatic pressure balancing condition. Although weak relative to the massive grains, but finite, the efficacious inertial roles of the thermal species (electrons and ions) are included. A full portrayal of the lowest-order cloud surface boundary (CSB) and associated parameter signatures on the Jeans scale is made numerically for the first time. The multi-order extremization of the m-LEE solutions specifies the CSB at a radial point m relative to the centre. It gets biased negatively due to the interplay of plasma-boundary wall interaction (global) and plasma sheath-sheath coupling (local) processes. The CSB acts as an i...
Energy Technology Data Exchange (ETDEWEB)
Pizer, William; Burtraw, Dallas; Harrington, Winston; Newell, Richard; Sanchirico, James; Toman, Michael
2003-03-31
This document provides technical documentation for work using detailed sectoral models to calibrate a general equilibrium analysis of market and non-market sectoral policies to address climate change. Results of this work can be found in the companion paper, "Modeling Costs of Economy-wide versus Sectoral Climate Policies Using Combined Aggregate-Sectoral Model".
Soils apart from equilibrium – consequences for soil carbon balance modelling
Directory of Open Access Journals (Sweden)
T. Wutzler
2006-10-01
Full Text Available Many projections of the soil carbon sink or source are based on kinetically defined carbon pool models. Parameters of these models are often determined in a way that the steady state of the model matches observed carbon stocks. The underlying simplifying assumption is that observed carbon stocks are near equilibrium. This assumption is challenged by observations of very old soils that do still accumulate carbon. In this modelling study we explored the consequences of the case where soils are apart from equilibrium. Calculation of equilibrium states of soils that are currently accumulating small amounts of carbon were performed using the Yasso model. It was found that already very small current accumulation rates cause big changes in theoretical equilibrium stocks, which can virtually approach infinity. We conclude that soils that have been disturbed several centuries ago are not in equilibrium but in a transient state because of the slowly ongoing accumulation of the slowest pool. A first consequence is that model calibrations to current carbon stocks that assume equilibrium state, overestimate the decay rate of the slowest pool. A second consequence is that spin-up runs (simulations until equilibrium overestimate stocks of recently disturbed sites. In order to account for these consequences, we propose a transient correction. This correction prescribes a lower decay rate of the slowest pool and accounts for disturbances in the past by decreasing the spin-up-run predicted stocks to match an independent estimate of current soil carbon stocks. Application of this transient correction at a Central European beech forest site with a typical disturbance history resulted in an additional carbon fixation of 5.7±1.5 tC/ha within 100 years. Carbon storage capacity of forest soils is potentially much higher than currently assumed. Simulations that do not adequately account for the transient state of soil carbon stocks neglect a substantial amount of
Towards a model of non-equilibrium binding of metal ions in biological systems.
Beardmore, James; Exley, Christopher
2009-02-01
We have used a systems biology approach to address the hitherto insoluble problem of the quantitative analysis of non-equilibrium binding of aqueous metal ions by competitive ligands in heterogeneous media. To-date, the relative proportions of different metal complexes in aqueous media has only been modelled at chemical equilibrium and there are no quantitative analyses of the approach to equilibrium. While these models have improved our understanding of how metals are used in biological systems they cannot account for the influence of kinetic factors in metal binding, transport and fate. Here we have modelled the binding of aluminium, Al(III), in blood serum by the iron transport protein transferrin (Tf) as it is widely accepted that the biological fate of this non-essential metal is not adequately described by experiments, invitro and insilico, which have consistently demonstrated that at equilibrium 90% of serum Al(III) is bound by Tf. We have coined this paradox 'the blood-aluminium problem' and herein applied a systems biology approach which utilised well-found assumptions to pare away the complexities of the problem such that it was defined by a comparatively simple set of computational rules and, importantly, its solution assumed significant predictive capabilities. Here we show that our novel computational model successfully described the binding of Al(III) by Tf both at equilibrium and as equilibrium for Al(Tf) was approached. The model predicted significant non-equilibrium binding of Al by ligands in competition with Tf and, thereby, provided an explanation of why the distribution of Al(III) in the body cannot be adequately described by its binding and transport by Tf alone. Generically the model highlighted the significance of kinetic in addition to thermodynamic constraints in defining the fate of metal ions in biological systems.
Energy Technology Data Exchange (ETDEWEB)
Bandres, I.; Giner, B.; Lopez, M.C.; Artigas, H. [Departamento de Quimica Organica y Quimica Fisica, Facultad de Ciencias, Universidad de Zaragoza, Pedro Cerbuna 12, 50009 Zaragoza (Spain); Lafuente, C. [Departamento de Quimica Organica y Quimica Fisica, Facultad de Ciencias, Universidad de Zaragoza, Pedro Cerbuna 12, 50009 Zaragoza (Spain)], E-mail: celadi@unizar.es
2008-08-15
Experimental data for the isothermal (vapour + liquid) equilibrium of mixtures formed by several cyclic ethers (tetrahydrofuran, tetrahydropyran, 1,3-dioxolane, and 1,4-dioxane) and chlorohexane at temperatures of (298.15 and 328.15) K are presented. Experimental results have been discussed in terms of both, molecular characteristics of pure compounds and potential intermolecular interaction between them using thermodynamic information of the mixtures obtained earlier. Furthermore, the influence of the temperature on the (vapour + liquid) equilibrium of these mixtures has been explored and discussed. Transferable parameters of the SAFT-VR approach together with standard combining rules have been used to model the phase equilibrium of the mixtures and a description of the (vapour + liquid) equilibrium of them that is in excellent agreement with the experimental data are provided.
Measuring Convergence using Dynamic Equilibrium Models: Evidence from Chinese Provinces
DEFF Research Database (Denmark)
Pan, Lei; Posch, Olaf; van der Wel, Michel
We propose a model to study economic convergence in the tradition of neoclassical growth theory. We employ a novel stochastic set-up of the Solow (1956) model with shocks to both capital and labor. Our novel approach identifies the speed of convergence directly from estimating the parameters which...
Non-equilibrium STLS approach to transport properties of single impurity Anderson model
Rezai, Raheleh; Ebrahimi, Farshad
2014-04-01
In this work, using the non-equilibrium Keldysh formalism, we study the effects of the electron-electron interaction and the electron-spin correlation on the non-equilibrium Kondo effect and the transport properties of the symmetric single impurity Anderson model (SIAM) at zero temperature by generalizing the self-consistent method of Singwi, Tosi, Land, and Sjolander (STLS) for a single-band tight-binding model with Hubbard type interaction to out of equilibrium steady-states. We at first determine in a self-consistent manner the non-equilibrium spin correlation function, the effective Hubbard interaction, and the double-occupancy at the impurity site. Then, using the non-equilibrium STLS spin polarization function in the non-equilibrium formalism of the iterative perturbation theory (IPT) of Yosida and Yamada, and Horvatic and Zlatic, we compute the spectral density, the current-voltage characteristics and the differential conductance as functions of the applied bias and the strength of on-site Hubbard interaction. We compare our spectral densities at zero bias with the results of numerical renormalization group (NRG) and depict the effects of the electron-electron interaction and electron-spin correlation at the impurity site on the aforementioned properties by comparing our numerical result with the order U2 IPT. Finally, we show that the obtained numerical results on the differential conductance have a quadratic universal scaling behavior and the resulting Kondo temperature shows an exponential behavior.
Equilibrium pricing in an order book environment: Case study for a spin model
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.
Computable general equilibrium model fiscal year 2014 capability development report
Energy Technology Data Exchange (ETDEWEB)
Edwards, Brian Keith [Los Alamos National Laboratory; Boero, Riccardo [Los Alamos National Laboratory
2016-05-11
This report provides an overview of the development of the NISAC CGE economic modeling capability since 2012. This capability enhances NISAC's economic modeling and analysis capabilities to answer a broader set of questions than possible with previous economic analysis capability. In particular, CGE modeling captures how the different sectors of the economy, for example, households, businesses, government, etc., interact to allocate resources in an economy and this approach captures these interactions when it is used to estimate the economic impacts of the kinds of events NISAC often analyzes.
You, Zhi-Qiang; Mewes, Jan-Michael; Dreuw, Andreas; Herbert, John M.
2015-11-01
The Marcus and Pekar partitions are common, alternative models to describe the non-equilibrium dielectric polarization response that accompanies instantaneous perturbation of a solute embedded in a dielectric continuum. Examples of such a perturbation include vertical electronic excitation and vertical ionization of a solution-phase molecule. Here, we provide a general derivation of the accompanying polarization response, for a quantum-mechanical solute described within the framework of a polarizable continuum model (PCM) of electrostatic solvation. Although the non-equilibrium free energy is formally equivalent within the two partitions, albeit partitioned differently into "fast" versus "slow" polarization contributions, discretization of the PCM integral equations fails to preserve certain symmetries contained in these equations (except in the case of the conductor-like models or when the solute cavity is spherical), leading to alternative, non-equivalent matrix equations. Unlike the total equilibrium solvation energy, however, which can differ dramatically between different formulations, we demonstrate that the equivalence of the Marcus and Pekar partitions for the non-equilibrium solvation correction is preserved to high accuracy. Differences in vertical excitation and ionization energies are <0.2 eV (and often <0.01 eV), even for systems specifically selected to afford a large polarization response. Numerical results therefore support the interchangeability of the Marcus and Pekar partitions, but also caution against relying too much on the fast PCM charges for interpretive value, as these charges differ greatly between the two partitions, especially in polar solvents.
Equilibrium in a random viewer model of television broadcasting
DEFF Research Database (Denmark)
Hansen, Bodil Olai; Keiding, Hans
2014-01-01
The authors considered a model of commercial television market with advertising with probabilistic viewer choice of channel, where private broadcasters may coexist with a public television broadcaster. The broadcasters influence the probability of getting viewer attention through the amount...
Equilibrium modeling and pH-dependence of the adsorption ...
African Journals Online (AJOL)
STORAGESEVER
2009-02-04
Feb 4, 2009 ... enhance the risk of lung cancer development in workers exposed to pulmonary ... biosorption over conventional treatment methods include; low cost, high ... 1995), marine algae, sea weeds (Matheickal et al., 1997) have been ...
Computable general equilibrium modelling in the context of trade and environmental policy
Energy Technology Data Exchange (ETDEWEB)
Koesler, Simon Tobias
2014-10-14
This thesis is dedicated to the evaluation of environmental policies in the context of climate change. Its objectives are twofold. Its first part is devoted to the development of potent instruments for quantitative impact analysis of environmental policy. In this context, the main contributions include the development of a new computable general equilibrium (CGE) model which makes use of the new comprehensive and coherent World Input-Output Dataset (WIOD) and which features a detailed representation of bilateral and bisectoral trade flows. Moreover it features an investigation of input substitutability to provide modellers with adequate estimates for key elasticities as well as a discussion and amelioration of the standard base year calibration procedure of most CGE models. Building on these tools, the second part applies the improved modelling framework and studies the economic implications of environmental policy. This includes an analysis of so called rebound effects, which are triggered by energy efficiency improvements and reduce their net benefit, an investigation of how firms restructure their production processes in the presence of carbon pricing mechanisms, and an analysis of a regional maritime emission trading scheme as one of the possible options to reduce emissions of international shipping in the EU context.
Equilibrium Statistical-Thermal Models in High-Energy Physics
Tawfik, Abdel Nasser
2014-01-01
We review some recent highlights from the applications of statistical-thermal models to different experimental measurements and lattice QCD thermodynamics, that have been made during the last decade. We start with a short review of the historical milestones on the path of constructing statistical-thermal models for heavy-ion physics. We discovered that Heinz Koppe formulated in 1948 an almost complete recipe for the statistical-thermal models. In 1950, Enrico Fermi generalized this statistical approach, in which he started with a general cross-section formula and inserted into it simplifying assumptions about the matrix element of the interaction process that likely reflects many features of the high-energy reactions dominated by density in the phase space of final states. In 1964, Hagedorn systematically analysed the high-energy phenomena using all tools of statistical physics and introduced the concept of limiting temperature based on the statistical bootstrap model. It turns to be quite often that many-par...
Parameter Estimation for a Computable General Equilibrium Model
DEFF Research Database (Denmark)
Arndt, Channing; Robinson, Sherman; Tarp, Finn
. Second, it permits incorporation of prior information on parameter values. Third, it can be applied in the absence of copious data. Finally, it supplies measures of the capacity of the model to reproduce the historical record and the statistical significance of parameter estimates. The method is applied...
Modelling the ion-exchange equilibrium in nanoporous materials
Directory of Open Access Journals (Sweden)
M. Lukšič
2012-06-01
Full Text Available Distribution of a two component electrolyte mixture between the model adsorbent and a bulk aqueous electrolyte solution was studied using the replica Ornstein-Zernike theory and the grand canonical Monte Carlo method. The electrolyte components were modelled to mimic the HCl/NaCl and HCl/CaCl2 mixtures, respectively. The matrix, invaded by the primitive model electrolyte mixture, was formed from monovalent negatively charged spherical obstacles. The solution was treated as a continuous dielectric with the properties of pure water. Comparison of the pair distribution functions (obtained by the two methods between the various ionic species indicated a good agreement between the replica Ornstein-Zernike results and machine calculations. Among thermodynamic properties, the mean activity coefficient of the invaded electrolyte components was calculated. Simple model for the ion-exchange resin was proposed. The selectivity calculations yielded qualitative agreement with the following experimental observations: (i selectivity increases with the increasing capacity of the adsorbent (matrix concentration, (ii the adsorbent is more selective for the ion having higher charge density if its fraction in mixture is smaller.
General equilibrium basic needs policy model, (updating part).
Kouwenaar A
1985-01-01
ILO pub-WEP pub-PREALC pub. Working paper, econometric model for the assessment of structural change affecting development planning for basic needs satisfaction in Ecuador - considers population growth, family size (households), labour force participation, labour supply, wages, income distribution, profit rates, capital ownership, etc.; examines nutrition, education and health as factors influencing productivity. Diagram, graph, references, statistical tables.
Numerical solution of dynamic equilibrium models under Poisson uncertainty
DEFF Research Database (Denmark)
Posch, Olaf; Trimborn, Timo
2013-01-01
of the retarded type. We apply the Waveform Relaxation algorithm, i.e., we provide a guess of the policy function and solve the resulting system of (deterministic) ordinary differential equations by standard techniques. For parametric restrictions, analytical solutions to the stochastic growth model and a novel...
Solid-Liquid equilibrium of n-alkanes using the Chain Delta Lattice Parameter model
DEFF Research Database (Denmark)
Coutinho, João A.P.; Andersen, Simon Ivar; Stenby, Erling Halfdan
1996-01-01
The formation of a solid phase in liquid mixtures with large paraffinic molecules is a phenomenon of interest in the petroleum, pharmaceutical, and biotechnological industries among onters. Efforts to model the solid-liquid equilibrium in these systems have been mainly empirical and with different...... degrees of success.An attempt to describe the equilibrium between the high temperature form of a paraffinic solid solution, commonly known as rotator phase, and the liquid phase is performed. The Chain Delta Lattice Parameter model (CDLP) is developed allowing a successful description of the solid-liquid...... equilibrium of n-alkanes ranging from n-C_20 to n-C_40.The model is further modified to achieve a more correct temperature dependence because it severely underestimates the excess enthalpy. It is shown that the ratio of excess enthalpy and entropy for n-alkane solid solutions, as happens for other solid...
Tavasszy, L.; Davydenko, I.; Ruijgrok, K.
2009-01-01
The integration of Spatial Equilibrium models and Freight transport network models is important to produce consistent scenarios for future freight transport demand. At various spatial scales, we see the changes in production, trade, logistics networking and transportation, being driven by mass-indiv
Restructured electric power systems analysis of electricity markets with equilibrium models
2010-01-01
Electricity market deregulation is driving the power energy production from a monopolistic structure into a competitive market environment. The development of electricity markets has necessitated the need to analyze market behavior and power. Restructured Electric Power Systems reviews the latest developments in electricity market equilibrium models and discusses the application of such models in the practical analysis and assessment of electricity markets.
The matrix model, a driven state variables approach to non-equilibrium thermodynamics
Jongschaap, R.J.J.
2001-01-01
One of the new approaches in non-equilibrium thermodynamics is the so-called matrix model of Jongschaap. In this paper some features of this model are discussed. We indicate the differences with the more common approach based upon internal variables and the more sophisticated Hamiltonian and GENERIC
A marginal revenue equilibrium model for spatial water allocation
Institute of Scientific and Technical Information of China (English)
王劲峰; 刘昌明; 王智勇; 于静洁
2002-01-01
The outside water is transported into the water-shorted area. It is allocated among many sub-areas that composed the water-shorted area, in order to maximize the total benefit from the input water for the areas. This paper presents a model for spatial water allocation based on the marginal revenue of water utilization, taking the six southern districts of Hebei Province as an example.
An Equilibrium Model of Catastrophe Insurance Futures and Spreads
Knut Aase
1999-01-01
This article presents a valuation model of futures contracts and derivatives on such contracts, when the underlying delivery value is an insurance index, which follows a stochastic process containing jumps of random claim sizes at random time points of accident occurrence. Applications are made on insurance futures and spreads, a relatively new class of instruments for risk management launched by the Chicago Board of Trade in 1993, anticipated to start in Europe and perhaps also in other part...
Modeling hyperelasticity in non-equilibrium multiphase flows
Hank, Sarah; Favrie, Nicolas; Massoni, Jacques
2017-02-01
The aim of this article is the construction of a multiphase hyperelastic model. The Eulerian formulation of the hyperelasticity represents a system of 14 conservative partial differential equations submitted to stationary differential constraints. This model is constructed with an elegant approach where the specific energy is given in separable form. The system admits 14 eigenvalues with 7 characteristic eigenfields. The associated Riemann problem is not easy to solve because of the presence of 7 waves. The shear waves are very diffusive when dealing with the full system. In this paper, we use a splitting approach to solve the whole system using 3 sub-systems. This method reduces the diffusion of the shear waves while allowing to use a classical approximate Riemann solver. The multiphase model is obtained by adapting the discrete equations method. This approach involves an additional equation governing the evolution of a phase function relative to the presence of a phase in a cell. The system is integrated over a multiphase volume control. Finally, each phase admits its own equations system composed of three sub-systems. One and three dimensional test cases are presented.
Energy Technology Data Exchange (ETDEWEB)
Fang, Le [Laboratory of Mathematics and Physics, Ecole Centrale de Pékin, Beihang University, Beijing 100191 (China); Zhu, Ying [Laboratory of Mathematics and Physics, Ecole Centrale de Pékin, Beihang University, Beijing 100191 (China); National Key Laboratory of Science and Technology on Aero-Engine Aero-Thermodynamics, School of Energy and Power Engineering, Beihang University, Beijing 100191 (China); Liu, Yangwei, E-mail: liuyangwei@126.com [National Key Laboratory of Science and Technology on Aero-Engine Aero-Thermodynamics, School of Energy and Power Engineering, Beihang University, Beijing 100191 (China); Lu, Lipeng [National Key Laboratory of Science and Technology on Aero-Engine Aero-Thermodynamics, School of Energy and Power Engineering, Beihang University, Beijing 100191 (China)
2015-10-09
The non-equilibrium property in turbulence is a non-negligible problem in large-eddy simulation but has not yet been systematically considered. The generalization from equilibrium turbulence to non-equilibrium turbulence requires a clear recognition of the non-equilibrium property. As a preliminary step of this recognition, the present letter defines a typical non-equilibrium process, that is, the spectral non-equilibrium process, in homogeneous isotropic turbulence. It is then theoretically investigated by employing the skewness of grid-scale velocity gradient, which permits the decomposition of resolved velocity field into an equilibrium one and a time-reversed one. Based on this decomposition, an improved Smagorinsky model is proposed to correct the non-equilibrium behavior of the traditional Smagorinsky model. The present study is expected to shed light on the future studies of more generalized non-equilibrium turbulent flows. - Highlights: • A spectral non-equilibrium process in isotropic turbulence is defined theoretically. • A decomposition method is proposed to divide a non-equilibrium turbulence field. • An improved Smagorinsky model is proposed to correct the non-equilibrium behavior.
Energy Technology Data Exchange (ETDEWEB)
Lund, Steven M.; Friedman, Alex; Bazouin, Guillaume
2011-01-10
A one-dimensional Vlasov-Poisson model for sheet beams is reviewed and extended to provide a simple framework for analysis of space-charge effects. Centroid and rms envelope equations including image charge effects are derived and reasonable parameter equivalences with commonly employed 2D transverse models of unbunched beams are established. This sheet beam model is then applied to analyze several problems of fundamental interest. A sheet beam thermal equilibrium distribution in a continuous focusing channel is constructed and shown to have analogous properties to two- d three-dimensional thermal equilibrium models in terms of the equilibrium structure and Deybe screening properties. The simpler formulation for sheet beams is exploited to explicitly calculate the distribution of particle oscillation frequencies within a thermal equilibrium beam. It is shown that as space-charge intensity increases, the frequency distribution becomes broad, suggesting that beams with strong space-charge can have improved stability.
Dynamic hysteresis modeling including skin effect using diffusion equation model
Hamada, Souad; Louai, Fatima Zohra; Nait-Said, Nasreddine; Benabou, Abdelkader
2016-07-01
An improved dynamic hysteresis model is proposed for the prediction of hysteresis loop of electrical steel up to mean frequencies, taking into account the skin effect. In previous works, the analytical solution of the diffusion equation for low frequency (DELF) was coupled with the inverse static Jiles-Atherton (JA) model in order to represent the hysteresis behavior for a lamination. In the present paper, this approach is improved to ensure the reproducibility of measured hysteresis loops at mean frequency. The results of simulation are compared with the experimental ones. The selected results for frequencies 50 Hz, 100 Hz, 200 Hz and 400 Hz are presented and discussed.
Dynamic hysteresis modeling including skin effect using diffusion equation model
Energy Technology Data Exchange (ETDEWEB)
Hamada, Souad, E-mail: souadhamada@yahoo.fr [LSP-IE: Research Laboratory, Electrical Engineering Department, University of Batna, 05000 Batna (Algeria); Louai, Fatima Zohra, E-mail: fz_louai@yahoo.com [LSP-IE: Research Laboratory, Electrical Engineering Department, University of Batna, 05000 Batna (Algeria); Nait-Said, Nasreddine, E-mail: n_naitsaid@yahoo.com [LSP-IE: Research Laboratory, Electrical Engineering Department, University of Batna, 05000 Batna (Algeria); Benabou, Abdelkader, E-mail: Abdelkader.Benabou@univ-lille1.fr [L2EP, Université de Lille1, 59655 Villeneuve d’Ascq (France)
2016-07-15
An improved dynamic hysteresis model is proposed for the prediction of hysteresis loop of electrical steel up to mean frequencies, taking into account the skin effect. In previous works, the analytical solution of the diffusion equation for low frequency (DELF) was coupled with the inverse static Jiles-Atherton (JA) model in order to represent the hysteresis behavior for a lamination. In the present paper, this approach is improved to ensure the reproducibility of measured hysteresis loops at mean frequency. The results of simulation are compared with the experimental ones. The selected results for frequencies 50 Hz, 100 Hz, 200 Hz and 400 Hz are presented and discussed.
Copper removal by algal biomass: Biosorbents characterization and equilibrium modelling
Energy Technology Data Exchange (ETDEWEB)
Vilar, Vitor J.P. [LSRE-Laboratory of Separation and Reaction Engineering, Departamento de Engenharia Quimica, Faculdade de Engenharia da Universidade do Porto, Rua Dr. Roberto Frias, 4200-465 Porto (Portugal)], E-mail: vilar@fe.up.pt; Botelho, Cidalia M.S. [LSRE-Laboratory of Separation and Reaction Engineering, Departamento de Engenharia Quimica, Faculdade de Engenharia da Universidade do Porto, Rua Dr. Roberto Frias, 4200-465 Porto (Portugal)], E-mail: cbotelho@fe.up.pt; Pinheiro, Jose P.S.; Domingos, Rute F. [Centro de Biomedicina Molecular e Estrutural, Department of Chemistry and Biochemistry, University of Algarve, Campus de Gambelas, 8005-139 Faro (Portugal); Boaventura, Rui A.R. [LSRE-Laboratory of Separation and Reaction Engineering, Departamento de Engenharia Quimica, Faculdade de Engenharia da Universidade do Porto, Rua Dr. Roberto Frias, 4200-465 Porto (Portugal)], E-mail: bventura@fe.up.pt
2009-04-30
The general principles of Cu(II) binding to algal waste from agar extraction, composite material and algae Gelidium, and different modelling approaches, are discussed. FTIR analyses provided a detailed description of the possible binding groups present in the biosorbents, as carboxylic groups (D-glucuronic and pyruvic acids), hydroxyl groups (cellulose, agar and floridean starch) and sulfonate groups (sulphated galactans). Potentiometric acid-base titrations showed a heterogeneous distribution of two major binding groups, carboxyl and hydroxyl, following the quasi-Gaussian affinity constant distribution suggested by Sips, which permitted to estimate the maximum amount of acid functional groups (0.36, 0.25 and 0.1 mmol g{sup -1}) and proton binding parameters (pK{sup '}{sub H}=5.0,5.3and4.4;m{sub H} = 0.43, 0.37, 0.33), respectively for algae Gelidium, algal waste and composite material. A non-ideal, semi-empirical, thermodynamically consistent (NICCA) isotherm fitted better the experimental ion binding data for different pH values and copper concentrations, considering only the acid functional groups, than the discrete model. Values of pK{sup '}{sub M} (3.2; 3.6 and 3.3), n{sub M} (0.98, 0.91, 1.0) and p (0.67, 0.53 and 0.43) were obtained, respectively for algae Gelidium, algal waste and composite material. NICCA model reflects the complex macromolecular systems that take part in biosorption considering the heterogeneity of the biosorbent, the competition between protons and metals ions to the binding sites and the stoichiometry for different ions.
Copper removal by algal biomass: biosorbents characterization and equilibrium modelling.
Vilar, Vítor J P; Botelho, Cidália M S; Pinheiro, José P S; Domingos, Rute F; Boaventura, Rui A R
2009-04-30
The general principles of Cu(II) binding to algal waste from agar extraction, composite material and algae Gelidium, and different modelling approaches, are discussed. FTIR analyses provided a detailed description of the possible binding groups present in the biosorbents, as carboxylic groups (D-glucuronic and pyruvic acids), hydroxyl groups (cellulose, agar and floridean starch) and sulfonate groups (sulphated galactans). Potentiometric acid-base titrations showed a heterogeneous distribution of two major binding groups, carboxyl and hydroxyl, following the quasi-Gaussian affinity constant distribution suggested by Sips, which permitted to estimate the maximum amount of acid functional groups (0.36, 0.25 and 0.1 mmol g(-1)) and proton binding parameters (pK(H)=5.0, 5.3 and 4.4; m(H)=0.43, 0.37, 0.33), respectively for algae Gelidium, algal waste and composite material. A non-ideal, semi-empirical, thermodynamically consistent (NICCA) isotherm fitted better the experimental ion binding data for different pH values and copper concentrations, considering only the acid functional groups, than the discrete model. Values of pK(M) (3.2; 3.6 and 3.3), n(M) (0.98, 0.91, 1.0) and p (0.67, 0.53 and 0.43) were obtained, respectively for algae Gelidium, algal waste and composite material. NICCA model reflects the complex macromolecular systems that take part in biosorption considering the heterogeneity of the biosorbent, the competition between protons and metals ions to the binding sites and the stoichiometry for different ions.
2009-10-01
Beattie - Bridgeman Virial expansion The above equations are suitable for moderate pressures and are usually based on either empirical constants...CR 2010-013 October 2009 A Review of Equation of State Models, Chemical Equilibrium Calculations and CERV Code Requirements for SHS Detonation...Defence R&D Canada. A Review of Equation of State Models, Chemical Equilibrium Calculations and CERV Code Requirements for SHS Detonation
Game equilibrium models I evolution and game dynamics
1991-01-01
There are two main approaches towards the phenotypic analysis of frequency dependent natural selection. First, there is the approach of evolutionary game theory, which was introduced in 1973 by John Maynard Smith and George R. Price. In this theory, the dynamical process of natural selection is not modeled explicitly. Instead, the selective forces acting within a population are represented by a fitness function, which is then analysed according to the concept of an evolutionarily stable strategy or ESS. Later on, the static approach of evolutionary game theory has been complemented by a dynamic stability analysis of the replicator equations. Introduced by Peter D. Taylor and Leo B. Jonker in 1978, these equations specify a class of dynamical systems, which provide a simple dynamic description of a selection process. Usually, the investigation of the replicator dynamics centers around a stability analysis of their stationary solutions. Although evolutionary stability and dynamic stability both intend to charac...
Effects of the equilibrium model on impurity transport in tokamaks
Skyman, Andreas; Tegnered, Daniel; Nordman, Hans; Anderson, Johan; Strand, Pär
2014-01-01
Gyrokinetic simulations of ion temperature gradient mode and trapped electron mode driven impurity transport in a realistic tokamak geometry are presented and compared with results using simplified geometries. The gyrokinetic results, obtained with the GENE code in both linear and non-linear modes are compared with data and analysis for a dedicated impurity injection discharge at JET. The impact of several factors on heat and particle transport is discussed, lending special focus to tokamak geometry and rotational shear. To this end, results using s-alpha and concentric circular equilibria are compared with results with magnetic geometry from a JET experiment. To further approach experimental conditions, non-linear gyrokinetic simulations are performed with collisions and a carbon background included. The impurity peaking factors, computed by finding local density gradients corresponding to zero particle flux, are discussed. The impurity peaking factors are seen to be reduced by a factor of ~2 in realistic ge...
Overshoot in biological systems modelled by Markov chains: a non-equilibrium dynamic phenomenon.
Jia, Chen; Qian, Minping; Jiang, Daquan
2014-08-01
A number of biological systems can be modelled by Markov chains. Recently, there has been an increasing concern about when biological systems modelled by Markov chains will perform a dynamic phenomenon called overshoot. In this study, the authors found that the steady-state behaviour of the system will have a great effect on the occurrence of overshoot. They showed that overshoot in general cannot occur in systems that will finally approach an equilibrium steady state. They further classified overshoot into two types, named as simple overshoot and oscillating overshoot. They showed that except for extreme cases, oscillating overshoot will occur if the system is far from equilibrium. All these results clearly show that overshoot is a non-equilibrium dynamic phenomenon with energy consumption. In addition, the main result in this study is validated with real experimental data.
He I lines in B stars - Comparison of non-local thermodynamic equilibrium models with observations
Heasley, J. N.; Timothy, J. G.; Wolff, S. C.
1982-01-01
Profiles of He gamma-gamma 4026, 4387, 4471, 4713, 5876, and 6678 have been obtained in 17 stars of spectral type B0-B5. Parameters of the nonlocal thermodynamic equilibrium models appropriate to each star are determined from the Stromgren index and fits to H-alpha line profiles. These parameters yield generally good fits to the observed He I line profiles, with the best fits being found for the blue He I lines where departures from local thermodynamic equilibrium are relatively small. For the two red lines it is found that, in the early B stars and in stars with log g less than 3.5, both lines are systematically stronger than predicted by the nonlocal thermodynamic equilibrium models.
Equilibrium statistical mechanics and energy partition for the shallow water model
Renaud, Antoine; Bouchet, Freddy
2015-01-01
The aim of this paper is to use large deviation theory in order to compute the entropy of macrostates for the microcanonical measure of the shallow water system. The main prediction of this full statistical mechanics computation is the energy partition between a large scale vortical flow and small scale fluctuations related to inertia-gravity waves. We introduce for that purpose a discretized model of the continuous shallow water system, and compute the corresponding statistical equilibria. We argue that microcanonical equilibrium states of the discretized model in the continuous limit are equilibrium states of the actual shallow water system. We show that the presence of small scale fluctuations selects a subclass of equilibria among the states that were previously computed by phenomenological approaches that were neglecting such fluctuations. In the limit of weak height fluctuations, the equilibrium state can be interpreted as two subsystems in thermal contact: one subsystem corresponds to the large scale v...
Unsteady panel method for complex configurations including wake modeling
CSIR Research Space (South Africa)
Van Zyl, Lourens H
2008-01-01
Full Text Available implementations of the DLM are however not very versatile in terms of geometries that can be modeled. The ZONA6 code offers a versatile surface panel body model including a separated wake model, but uses a pressure panel method for lifting surfaces. This paper...
Modeling Electric Double-Layers Including Chemical Reaction Effects
DEFF Research Database (Denmark)
Paz-Garcia, Juan Manuel; Johannesson, Björn; Ottosen, Lisbeth M.
2014-01-01
A physicochemical and numerical model for the transient formation of an electric double-layer between an electrolyte and a chemically-active flat surface is presented, based on a finite elements integration of the nonlinear Nernst-Planck-Poisson model including chemical reactions. The model works...
Non-equilibrium dynamical phases of the two-atom Dicke model
Energy Technology Data Exchange (ETDEWEB)
Bhattacherjee, Aranya B.
2014-09-12
In this paper, we investigate the non-equilibrium dynamical phases of the two-atom Dicke model, which can be realized in a two species Bose–Einstein condensate interacting with a single light mode in an optical cavity. Apart from the usual non-equilibrium normal and inverted phases, a non-equilibrium mixed phase is possible which is a combination of normal and inverted phase. A new kind of dynamical phase transition is predicted from non-superradiant mixed phase to the superradiant phase which can be achieved by tuning the two different atom–photon couplings. We also show that a dynamical phase transition from the non-superradiant mixed phase to the superradiant phase is forbidden for certain values of the two atom–photon coupling strengths. - Highlights: • We investigate the non-equilibrium dynamical phases of the two-atom Dicke model. • The dynamical phase diagram reveals a new kind of non-equilibrium mixed phase. • A new kind of dynamical phase transition is predicted from mixed phase to the superradiant phase. • In the dynamical phase diagram of the mixed phase, there are regions where the superradiant phase cannot exist.
An experiment on radioactive equilibrium and its modelling using the ‘radioactive dice’ approach
Santostasi, Davide; Malgieri, Massimiliano; Montagna, Paolo; Vitulo, Paolo
2017-07-01
In this article we describe an educational activity on radioactive equilibrium we performed with secondary school students (17-18 years old) in the context of a vocational guidance stage for talented students at the Department of Physics of the University of Pavia. Radioactive equilibrium is investigated experimentally by having students measure the activity of 214Bi from two different samples, obtained using different preparation procedures from an uraniferous rock. Students are guided in understanding the mathematical structure of radioactive equilibrium through a modelling activity in two parts. Before the lab measurements, a dice game, which extends the traditional ‘radioactive dice’ activity to the case of a chain of two decaying nuclides, is performed by students divided into small groups. At the end of the laboratory work, students design and run a simple spreadsheet simulation modelling the same basic radioactive chain with user defined decay constants. By setting the constants to realistic values corresponding to nuclides of the uranium decay chain, students can deepen their understanding of the meaning of the experimental data, and also explore the difference between cases of non-equilibrium, transient and secular equilibrium.
Institute of Scientific and Technical Information of China (English)
LIU Xiaofeng; ZHAO Lei
2012-01-01
Stable operation of aircraft engine compressions is constrained by rotating surge.In this paper,an approximate nonlinear surge margin model of aircraft engine compression system by using equilibrium manifold is presented.Firstly,this paper gives an overview of the current state of modeling aerodynamic flow instabilities in engine compressors.Secondly,the expansion form of equilibrium manifold is introduced,and the choosing scheduling variable method is discussed.Then,this paper also gives the identification procedure of modeling the approximate nonlinear model.Finally,the modeling and simulations with high pressure (HP) compressor surge margin of the aircraft engine show that this real-time model has the same accuracy with the thermodynamic model,but has simpler structure and shorter computation time.
Circuit Modeling of a MEMS Varactor Including Dielectric Charging Dynamics
Giounanlis, P.; Andrade-Miceli, D.; Gorreta, S.; Pons-Nin, J.; Dominguez-Pumar, M.; Blokhina, E.
2016-10-01
Electrical models for MEMS varactors including the effect of dielectric charging dynamics are not available in commercial circuit simulators. In this paper a circuit model using lumped ideal elements available in the Cadence libraries and a basic Verilog-A model, has been implemented. The model has been used to simulate the dielectric charging in function of time and its effects over the MEMS capacitance value.
Pusateri, Elise Noel
An Electromagnetic Pulse (EMP) can severely disrupt the use of electronic devices in its path causing a significant amount of infrastructural damage. EMP can also cause breakdown of the surrounding atmosphere during lightning discharges. This makes modeling EMP phenomenon an important research effort in many military and atmospheric physics applications. EMP events include high-energy Compton electrons or photoelectrons that ionize air and produce low energy conduction electrons. A sufficient number of conduction electrons will damp or alter the EMP through conduction current. Therefore, it is important to understand how conduction electrons interact with air in order to accurately predict the EMP evolution and propagation in the air. It is common for EMP simulation codes to use an equilibrium ohmic model for computing the conduction current. Equilibrium ohmic models assume the conduction electrons are always in equilibrium with the local instantaneous electric field, i.e. for a specific EMP electric field, the conduction electrons instantaneously reach steady state without a transient process. An equilibrium model will work well if the electrons have time to reach their equilibrium distribution with respect to the rise time or duration of the EMP. If the time to reach equilibrium is comparable or longer than the rise time or duration of the EMP then the equilibrium model would not accurately predict the conduction current necessary for the EMP simulation. This is because transport coefficients used in the conduction current calculation will be found based on equilibrium reactions rates which may differ significantly from their non-equilibrium values. We see this deficiency in Los Alamos National Laboratory's EMP code, CHAP-LA (Compton High Altitude Pulse-Los Alamos), when modeling certain EMP scenarios at high altitudes, such as upward EMP, where the ionization rate by secondary electrons is over predicted by the equilibrium model, causing the EMP to short
Trautz, Andrew; Smits, Kathleen; Cihan, Abdullah; Illangasekare, Tissa
2013-04-01
non-isothermal solution that accounts for non-equilibrium liquid/gas phase change with gas phase vapor diffusion. Several numerical simulations were performed for different theoretical formulations of phase change, allowing for evaporation/condensation processes to be investigated. The numerical formulations/code, was validated using date generated through a series of experiments conducted in the test cell under varying boundary conditions. Results from numerical simulations were compared with experimental data. Initial comparisons of various formulations demonstrate the importance of properly including evaporation and condensation behavior in modeling efforts to estimate evaporation. Detailed comparisons are still underway. This knowledge is applicable to many current hydrologic and environmental problems to include climate modeling and the simulation of contaminant transport and volatilization in the shallow subsurface.
Equilibrium microphase separation in the two-leaflet model of lipid membranes
Reigada, Ramon; Mikhailov, Alexander S.
2016-01-01
Because of the coupling between local lipid composition and the thickness of the membrane, microphase separation in two-component lipid membranes can take place; such effects may underlie the formation of equilibrium nanoscale rafts. Using a kinetic description, this phenomenon is analytically and numerically investigated. The phase diagram is constructed through the stability analysis for linearized kinetic equations, and conditions for microphase separation are discussed. Simulations of the full kinetic model reveal the development of equilibrium membrane nanostructures with various morphologies from the initial uniform state.
Investigation of the production of (68)Ga using pre-equilibrium models.
Baldik, Rıdvan; Dombayci, Ayten
2016-07-01
In this study, some nuclear reactions for the production of (68)Ga radioisotope are investigated using pre-equilibrium nuclear reaction models. For this aim, by the pre-equilibrium reaction mechanisms, the excitation functions and emission spectra of some nuclear reactions for the production of (68)Ga radioisotope are calculated. These calculations are performed in the ALICE/ASH and the TALYS 1.6 codes. The obtained results have been discussed and compared with the available experimental results. Copyright © 2016 Elsevier Ltd. All rights reserved.
Variational Principle for Non-Equilibrium Steady States of the XX Model
Matsui, T
2003-01-01
We show that non-equilibrium steady states of the one dimensional exactly solved XY model can be characterized by the variational principle of free energy of a long range interaction and that they cannot be a KMS state for any C$^*$-dynamical system.
Solid-Liquid equilibrium of n-alkanes using the Chain Delta Lattice Parameter model
DEFF Research Database (Denmark)
Coutinho, João A.P.; Andersen, Simon Ivar; Stenby, Erling Halfdan
1996-01-01
-liquid equilibrium of n-alkanes ranging from n-C_20 to n-C_40.The model is further modified to achieve a more correct temperature dependence because it severely underestimates the excess enthalpy. It is shown that the ratio of excess enthalpy and entropy for n-alkane solid solutions, as happens for other solid...
A Non-Equilibrium Sediment Transport Model for Coastal Inlets and Navigation Channels
2011-01-01
Navigation Channels Alejandro Sánchez† and Weiming Wu‡ ABSTRACT SANCHEZ, A. and WU, W., 2011. A Non-Equilibrium Sediment Transport Model...2009; accessed January 20, 2009). Nicholson, J.; Brøker, I.; Roelvink, J. A.; Price, D.; Tanguy, J. M., and Moreno , L., 1997. Intercomparison of
Lee, Sang-Hun; Yoo, Byeoung-Hak; Lim, Seung Joo; Kim, Tak-Hyun; Kim, Sun-Kyoung; Kim, Jun Young
2013-06-01
This study developed an equilibrium model to predict the P recovery and struvite amounts by newly incorporating two separate equilibrium constants on the struvite formation with HPO42- and PO43-, as well as free ammonium (NH4+), phosphate (PO4), magnesium (Mg2+), and calcium (Ca2+) ion species. The equilibrium struvite reaction and its solubility constant with HPO42- species was verified by deriving a reasonable correlation between solution pH and the conditional solubility products that were obtained from the equilibrium reaction. Also, based on the Visual MINTEQ software program, the potentially precipitated Ca phosphates and struvite precipitates were selected, and these compounds were utilized as target precipitants for the modeling to simulate P recovery and struvite formation under the competitive inhibition of Ca ions. The resultant simulated P recovery data were validated by experimental data with synthetic wastewater. The model data showed good agreement with the experimental results (R2>95%). The model also confirmed that the purity of struvite in the precipitate and the pH that maximizes the struvite fraction are dependent on the initial concentrations of NH4+, Mg2+, and PO4. Because only PO43-, not HPO42-, was regarded in Ca precipitation, Ca phosphate precipitation was underestimated as compared with the experimental results.
Using a Joint-Input, Multi-Product Formulation to Improve Spatial Price Equilibrium Models
Bishop, Phillip M.; Pratt, James E.; Novakovic, Andrew M.
1994-01-01
Mathematical programming models, as typically formulated for international trade applications, may contain certain implied restrictions which lead to solutions which can be shown to be technically infeasible, or if feasible, then not actually an equilibrium. An alternative formulation is presented which allows joint-inputs and multi-products, with pure transshipment and product substitution forms of arbitrage.
A Lotka-Volterra competition model and its global convergence to a definite axial equilibrium.
Sikder, Asim
2002-04-01
We consider a four-species model based on competition and show that the whole four-species system collapses to a definite single species equilibrium at its carrying capacity. To do so, we use the results of Hirsch, Van Den Driessche and Zeeman, Hofbauer and Sigmund, and the product theorem of the Conley connection matrix theory by Mischaikow and Reineck.
Vapor-Liquid Equilibrium of Methane with Water and Methanol. Measurements and Modeling
DEFF Research Database (Denmark)
Frost, Michael Grynnerup; Karakatsani, Eirini; von Solms, Nicolas;
2014-01-01
There is a need for high-quality experimental phase equilibrium data in the petroleum and chemical industries, for example, mixtures of oil and gas with gas hydrate inhibitors (methanol, glycols) and organic acids. This includes a wide range of different systems, which all deal with processes tha...
Menéndez, M. Isabel; Borge, Javier
2014-01-01
The heterogeneous equilibrium of the solubility of calcium hydroxide in water is used to predict both its solubility product from solubility and solubility values from solubility product when inert salts, in any concentration, are present. Accepting the necessity of including activity coefficients to treat the saturated solution of calcium…
Energy Technology Data Exchange (ETDEWEB)
Wang, G.X.; Matthys, E.F. [Univ. of California, Santa Barbara, CA (United States). Dept. of Mechanical and Environmental Engineering
1995-12-31
A one-dimensional model including non-equilibrium phenomena was developed for surface melting and resolidification of both pure metals and binary alloys substrates. Non-equilibrium kinetics from crystal growth theory are introduced in the model to treat both non-equilibrium melting and resolidification. The modelled problem involves a moving boundary with both heat and solute diffusions and is solved by an implicit control volume integral method with solid/liquid interface immobilization by coordinate transformation. For illustration of the model applicability, the authors have analyzed laser surface melting of pure metals (Al, Cu, Ni, Ti) and dilute Al-Cu alloys, and some typical results are presented. The computation results show large solid overheating and melt undercooling which result from the high heat flux and the slow kinetics. The melt undercooling is maintained during most of the resolidification process and so is the high solidification rate. Complex interface velocity variations during the earlier stages of resolidification were obtained and result from interactions between various physical mechanisms. A strong effect of the solute on the interface velocity was also predicted.
Development of a bi-equilibrium model for biomass gasification in a downdraft bed reactor.
Biagini, Enrico; Barontini, Federica; Tognotti, Leonardo
2016-02-01
This work proposes a simple and accurate tool for predicting the main parameters of biomass gasification (syngas composition, heating value, flow rate), suitable for process study and system analysis. A multizonal model based on non-stoichiometric equilibrium models and a repartition factor, simulating the bypass of pyrolysis products through the oxidant zone, was developed. The results of tests with different feedstocks (corn cobs, wood pellets, rice husks and vine pruning) in a demonstrative downdraft gasifier (350kW) were used for validation. The average discrepancy between model and experimental results was up to 8 times less than the one with the simple equilibrium model. The repartition factor was successfully related to the operating conditions and characteristics of the biomass to simulate different conditions of the gasifier (variation in potentiality, densification and mixing of feedstock) and analyze the model sensitivity.
A parametrized non-equilibrium wall-model for large-eddy simulations
Hickel, Stefan; Bodart, Julien; Larsson, Johan
2015-01-01
Wall-models are essential for enabling large-eddy simulations (LESs) of realistic problems at high Reynolds numbers. The present study is focused on approaches that directly model the wall shear stress, specifically on filling the gap between models based on wall-normal ordinary differential equations (ODEs) that assume equilibrium and models based on full partial differential equations (PDEs) that do not. We develop ideas for how to incorporate non-equilibrium effects (most importantly, strong pressure-gradient effects) in the wall-model while still solving only wall-normal ODEs. We test these ideas using two reference databases: an adverse pressure-gradient turbulent boundary-layer and a shock/boundary-layer interaction problem, both of which lead to separation and re-attachment of the turbulent boundary layer.
Adaptive behaviour and multiple equilibrium states in a predator-prey model.
Pimenov, Alexander; Kelly, Thomas C; Korobeinikov, Andrei; O'Callaghan, Michael J A; Rachinskii, Dmitrii
2015-05-01
There is evidence that multiple stable equilibrium states are possible in real-life ecological systems. Phenomenological mathematical models which exhibit such properties can be constructed rather straightforwardly. For instance, for a predator-prey system this result can be achieved through the use of non-monotonic functional response for the predator. However, while formal formulation of such a model is not a problem, the biological justification for such functional responses and models is usually inconclusive. In this note, we explore a conjecture that a multitude of equilibrium states can be caused by an adaptation of animal behaviour to changes of environmental conditions. In order to verify this hypothesis, we consider a simple predator-prey model, which is a straightforward extension of the classic Lotka-Volterra predator-prey model. In this model, we made an intuitively transparent assumption that the prey can change a mode of behaviour in response to the pressure of predation, choosing either "safe" of "risky" (or "business as usual") behaviour. In order to avoid a situation where one of the modes gives an absolute advantage, we introduce the concept of the "cost of a policy" into the model. A simple conceptual two-dimensional predator-prey model, which is minimal with this property, and is not relying on odd functional responses, higher dimensionality or behaviour change for the predator, exhibits two stable co-existing equilibrium states with basins of attraction separated by a separatrix of a saddle point.
Econometrics and data of the 9 sector Dynamic General Equilibrium Model. Volume III. Final report
Energy Technology Data Exchange (ETDEWEB)
Berndt, E.R.; Fraumeni, B.M.; Hudson, E.A.; Jorgenson, D.W.; Stoker, T.M.
1981-03-01
This report presents the econometrics and data of the 9 sector Dynamic General Equilibrium Model. There are two key components of 9DGEM - the model of household behavior and the model of produconcrneer behavior. The household model is concerned with decisions on consumption, saving, labor supply and the composition of consumption. The producer model is concerned with output price formation and determination of input patterns and purchases for each of the nine producing sectors. These components form the behavioral basis of DGEM. The remaining components are concerned with constraints, balance conditions, accounting, and government revenues and expenditures (these elements are developed in the report on the model specification).
Institute of Scientific and Technical Information of China (English)
王伟; 孙会君; 吴建军
2015-01-01
The assumption widely used in the user equilibrium model for stochastic network was that the probability distributions of the travel time were known explicitly by travelers. However, this distribution may be unavailable in reality. By relaxing the restrictive assumption, a robust user equilibrium model based on cumulative prospect theory under distribution-free travel time was presented. In the absence of the cumulative distribution function of the travel time, the exact cumulative prospect value (CPV) for each route cannot be obtained. However, the upper and lower bounds on the CPV can be calculated by probability inequalities. Travelers were assumed to choose the routes with the best worst-case CPVs. The proposed model was formulated as a variational inequality problem and solved via a heuristic solution algorithm. A numerical example was also provided to illustrate the application of the proposed model and the efficiency of the solution algorithm.
Progressive IRP Models for Power Resources Including EPP
Directory of Open Access Journals (Sweden)
Yiping Zhu
2017-01-01
Full Text Available In the view of optimizing regional power supply and demand, the paper makes effective planning scheduling of supply and demand side resources including energy efficiency power plant (EPP, to achieve the target of benefit, cost, and environmental constraints. In order to highlight the characteristics of different supply and demand resources in economic, environmental, and carbon constraints, three planning models with progressive constraints are constructed. Results of three models by the same example show that the best solutions to different models are different. The planning model including EPP has obvious advantages considering pollutant and carbon emission constraints, which confirms the advantages of low cost and emissions of EPP. The construction of progressive IRP models for power resources considering EPP has a certain reference value for guiding the planning and layout of EPP within other power resources and achieving cost and environmental objectives.
Energy Technology Data Exchange (ETDEWEB)
Robinson, R.L. Jr.; Gasem, K.A.M.; Park, J.; Tong, J.; Shaver, R.D.; Bader, M.S.; Twomey, D.W.
1994-03-03
Under continued support from DOE, an experimental facility has been established and operated to measure valuable vapor-liquid equilibrium data for systems of interest in the production and processing of coal fluids. To facilitate the development and testing of models for predicting the phase behavior for such systems, we have acquired substantial amounts of data on the equilibrium phase compositions for binary mixtures of heavy hydrocarbon solvents with the supercritical solutes hydrogen, methane, ethane, CO, and CO{sub 2}. During the course of this project, solubility data were obtained on twenty-two binary mixtures of CO, hydrogen, or nitrogen in a series of paraffinic, naphthenic and aromatic solvents (decane, eicosane, octacosane, hexatriacontane, cyclohexane, decalin, benzene, naphthalene, phenanthrene, pyrene). The measurements were conducted at temperatures from 310 to 433 K, pressures to 22 MPa, and solute mole fraction from 0.01 to 0.30. Estimated errors of the measured gas solubilities in the selected solvents are less than 0.001. Specific accomplishments of this project included (a) upgrading our experimental facility to permit highly accurate measurements of equilibrium phase compositions (solubilities) and phase densities; (b) measuring these properties for systematically-selected binary mixtures to provide critically needed input data for correlation development; (c) developing and testing models suitable for describing the phase behavior of coal-fluid mixtures, and the modeling results in generalized, practical formats suitable for use in process engineering calculations.
2009-01-01
This thesis estimates the economic impact of uncertain tourism demand in Hawaii. It does this by incorporating risk into a Computable General Equilibrium (CGE) model. CGE models have been used to investigate a wide range of policy issues. To date, none have investigated how uncertainty regarding future tourism demand impacts on an economy. The context in which this research is set is the US State of Hawaii. The economy of Hawaii is heavily dependent on tourism as a source of income and a...
Wu, Hao; Nüske, Feliks; Paul, Fabian; Klus, Stefan; Koltai, Péter; Noé, Frank
2017-04-01
Markov state models (MSMs) and master equation models are popular approaches to approximate molecular kinetics, equilibria, metastable states, and reaction coordinates in terms of a state space discretization usually obtained by clustering. Recently, a powerful generalization of MSMs has been introduced, the variational approach conformation dynamics/molecular kinetics (VAC) and its special case the time-lagged independent component analysis (TICA), which allow us to approximate slow collective variables and molecular kinetics by linear combinations of smooth basis functions or order parameters. While it is known how to estimate MSMs from trajectories whose starting points are not sampled from an equilibrium ensemble, this has not yet been the case for TICA and the VAC. Previous estimates from short trajectories have been strongly biased and thus not variationally optimal. Here, we employ the Koopman operator theory and the ideas from dynamic mode decomposition to extend the VAC and TICA to non-equilibrium data. The main insight is that the VAC and TICA provide a coefficient matrix that we call Koopman model, as it approximates the underlying dynamical (Koopman) operator in conjunction with the basis set used. This Koopman model can be used to compute a stationary vector to reweight the data to equilibrium. From such a Koopman-reweighted sample, equilibrium expectation values and variationally optimal reversible Koopman models can be constructed even with short simulations. The Koopman model can be used to propagate densities, and its eigenvalue decomposition provides estimates of relaxation time scales and slow collective variables for dimension reduction. Koopman models are generalizations of Markov state models, TICA, and the linear VAC and allow molecular kinetics to be described without a cluster discretization.
An Equilibrium Model for an Open Economy. Romania’s case
Directory of Open Access Journals (Sweden)
Catalin Angelo Ioan
2013-02-01
Full Text Available The model presented in this article is an adaptation of the IS-LM model for an openeconomy in which both the static aspects and dynamic ones are approached. Also, based on the modelbuilt, it is determined the level of potential GDP and the natural unemployment rate. Thedetermination of marginal main indicators of GDP and interest rates, allow to identify problems andthe directions of action to achieve economic equilibrium.
On the overlap of the pre-equilibrium and direct reaction models
Energy Technology Data Exchange (ETDEWEB)
Avrigeanu, M.; Bucurescu, D.; Ivascu, M.; Semenescu, G.; Avrigeanu, V. (Institute for Physics and Nuclear Engineering, Bucharest (Romania))
1989-11-01
An analysis of neutron inelastic scattering on {sup 56}Fe proves that the phenomenological pre-equilibrium emission geometry-dependent hybrid model is able to describe direct inelastic scattering in the continuum. A method is given for incorporating consistently the distorted-wave Born approximation method to characterise this process on discrete excited nuclear states and the generalised version of the GDH model for the higher excitation energies. (author).
Equilibrium Statistical Mechanics and Energy Partition for the Shallow Water Model
Renaud, A.; Venaille, A.; Bouchet, F.
2016-05-01
The aim of this paper is to use large deviation theory in order to compute the entropy of macrostates for the microcanonical measure of the shallow water system. The main prediction of this full statistical mechanics computation is the energy partition between a large scale vortical flow and small scale fluctuations related to inertia-gravity waves. We introduce for that purpose a semi-Lagrangian discrete model of the continuous shallow water system, and compute the corresponding statistical equilibria. We argue that microcanonical equilibrium states of the discrete model in the continuous limit are equilibrium states of the actual shallow water system. We show that the presence of small scale fluctuations selects a subclass of equilibria among the states that were previously computed by phenomenological approaches that were neglecting such fluctuations. In the limit of weak height fluctuations, the equilibrium state can be interpreted as two subsystems in thermal contact: one subsystem corresponds to the large scale vortical flow, the other subsystem corresponds to small scale height and velocity fluctuations. It is shown that either a non-zero circulation or rotation and bottom topography are required to sustain a non-zero large scale flow at equilibrium. Explicit computation of the equilibria and their energy partition is presented in the quasi-geostrophic limit for the energy-enstrophy ensemble. The possible role of small scale dissipation and shocks is discussed. A geophysical application to the Zapiola anticyclone is presented.
Modeling Portfolio Optimization Problem by Probability-Credibility Equilibrium Risk Criterion
Directory of Open Access Journals (Sweden)
Ye Wang
2016-01-01
Full Text Available This paper studies the portfolio selection problem in hybrid uncertain decision systems. Firstly the return rates are characterized by random fuzzy variables. The objective is to maximize the total expected return rate. For a random fuzzy variable, this paper defines a new equilibrium risk value (ERV with credibility level beta and probability level alpha. As a result, our portfolio problem is built as a new random fuzzy expected value (EV model subject to ERV constraint, which is referred to as EV-ERV model. Under mild assumptions, the proposed EV-ERV model is a convex programming problem. Furthermore, when the possibility distributions are triangular, trapezoidal, and normal, the EV-ERV model can be transformed into its equivalent deterministic convex programming models, which can be solved by general purpose optimization software. To demonstrate the effectiveness of the proposed equilibrium optimization method, some numerical experiments are conducted. The computational results and comparison study demonstrate that the developed equilibrium optimization method is effective to model portfolio selection optimization problem with twofold uncertain return rates.
ASHEE: a compressible, equilibrium-Eulerian model for volcanic ash plumes
Cerminara, Matteo; Berselli, Luigi Carlo
2015-01-01
A new fluid-dynamic model is developed to numerically simulate the non-equilibrium dynamics of polydisperse gas-particle mixtures forming volcanic plumes. Starting from the three-dimensional N-phase Eulerian transport equations for a mixture of gases and solid particles, we adopt an asymptotic expansion strategy to derive a compressible version of the first-order non-equilibrium model, valid for low concentration regimes and small particles Stokes $St<0.2$. When $St < 0.001$ the model reduces to the dusty-gas one. The new model is significantly faster than the Eulerian model while retaining the capability to describe gas-particle non-equilibrium. Direct numerical simulation accurately reproduce the dynamics of isotropic turbulence in subsonic regime. For gas-particle mixtures, it describes the main features of density fluctuations and the preferential concentration of particles by turbulence, verifying the model reliability and suitability for the simulation of high-Reynolds number and high-temperature ...
Modeling heart rate variability including the effect of sleep stages
Soliński, Mateusz; Gierałtowski, Jan; Żebrowski, Jan
2016-02-01
We propose a model for heart rate variability (HRV) of a healthy individual during sleep with the assumption that the heart rate variability is predominantly a random process. Autonomic nervous system activity has different properties during different sleep stages, and this affects many physiological systems including the cardiovascular system. Different properties of HRV can be observed during each particular sleep stage. We believe that taking into account the sleep architecture is crucial for modeling the human nighttime HRV. The stochastic model of HRV introduced by Kantelhardt et al. was used as the initial starting point. We studied the statistical properties of sleep in healthy adults, analyzing 30 polysomnographic recordings, which provided realistic information about sleep architecture. Next, we generated synthetic hypnograms and included them in the modeling of nighttime RR interval series. The results of standard HRV linear analysis and of nonlinear analysis (Shannon entropy, Poincaré plots, and multiscale multifractal analysis) show that—in comparison with real data—the HRV signals obtained from our model have very similar properties, in particular including the multifractal characteristics at different time scales. The model described in this paper is discussed in the context of normal sleep. However, its construction is such that it should allow to model heart rate variability in sleep disorders. This possibility is briefly discussed.
Tassis, Konstantinos; Yorke, Harold W; Turner, Neal
2011-01-01
We combine dynamical and non-equilibrium chemical modeling of evolving prestellar molecular cloud cores, and explore the evolution of molecular abundances in the contracting core. We model both magnetic cores, with varying degrees of initial magnetic support, and non-magnetic cores, with varying collapse delay times. We explore, through a parameter study, the competing effects of various model parameters in the evolving molecular abundances, including the elemental C/O ratio, the temperature, and the cosmic-ray ionization rate. We find that different models show their largest quantitative differences at the center of the core, whereas the outer layers, which evolve slower, have abundances which are severely degenerate among different dynamical models. There is a large range of possible abundance values for different models at a fixed evolutionary stage (central density), which demonstrates the large potential of chemical differentiation in prestellar cores. However, degeneracies among different models, compou...
Modeling the Spin Equilibrium of Neutron Stars in LMXBs Without Gravitational Radiation
Andersson, N.; Glampedakis, K.; Haskell, B.; Watts, A. L.
2004-01-01
In this paper we discuss the spin-equilibrium of accreting neutron stars in LMXBs. We demonstrate that, when combined with a naive spin-up torque, the observed data leads to inferred magnetic fields which are at variance with those of galactic millisecond radiopulsars. This indicates the need for either additional spin-down torques (eg. gravitational radiation) or an improved accretion model. We show that a simple consistent accretion model can be arrived at by accounting for radiation pressure in rapidly accreting systems (above a few percent of the Eddington accretion rate). In our model the inner disk region is thick and significantly sub-Keplerian, and the estimated equilibrium periods are such that the LMXB neutron stars have properties that accord well with the galactic millisecond radiopulsar sample. The implications for future gravitational-wave observations are also discussed briefly.
Giannessi, Franco; Maugeri, Antonino; Equilibrium Problems and Variational Models
2000-01-01
The volume, devoted to variational analysis and its applications, collects selected and refereed contributions, which provide an outline of the field. The meeting of the title "Equilibrium Problems and Variational Models", which was held in Erice (Sicily) in the period June 23 - July 2 2000, was the occasion of the presentation of some of these papers; other results are a consequence of a fruitful and constructive atmosphere created during the meeting. New results, which enlarge the field of application of variational analysis, are presented in the book; they deal with the vectorial analysis, time dependent variational analysis, exact penalization, high order deriva tives, geometric aspects, distance functions and log-quadratic proximal methodology. The new theoretical results allow one to improve in a remarkable way the study of significant problems arising from the applied sciences, as continuum model of transportation, unilateral problems, multicriteria spatial price models, network equilibrium...
DEFF Research Database (Denmark)
Christensen, Bent J.; M. Kiefer, Nicholas
1996-01-01
A thorough econometric analysis of the pure equilibrium search model is given. Minimal data requirements for estimation are unemployment durations, wages, and employment durations. An assessment of the information contribution of each data element is given. The results define the range of potential...... application of the equilibrium search framework and form the foundation for future econometric analysis of related models....
A review of the formulation and application of the spatial equilibrium models to analyze policy
Institute of Scientific and Technical Information of China (English)
Phan Sy Hieu; Steve Harrison
2011-01-01
This paper reviews alternative market equilibrium models for policy analysis.The origin of spatial equilibrium models and their application to wood and wood-processing industries are described.Three mathematical programming models commonly applied to solve spatial problems - namely linear programming,non-linear programming and mixed complementary programming - are reviewed in terms of forms of objective functions and constraint equalities and inequalities.These programming are illustrated with numerical examples.Linear programming is only applied in transportation problems to solve quantities transported between regions when quantities supplied and demanded in each region are already known.It is argued that linear programming can be applied in broader context to transportation problems where supply and demand quantities are unknown and are linear.In this context,linear programming is seen as a more convenient method for modelers because it has a simpler objective function and does not require as strict conditions,for instance the equal numbers of variables and equations required in mixed complementary programming.Finally,some critical insights are provided on the interpretation of optimal solutions generated by solving spatial equilibrium models.
Reactive Solute Transport in Streams: 1. Development of an Equilibrium-Based Model
Runkel, Robert L.; Bencala, Kenneth E.; Broshears, Robert E.; Chapra, Steven C.
1996-02-01
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.
Reactive solute transport in streams. 1. Development of an equilibrium- based model
Runkel, R.L.; Bencala, K.E.; Broshears, R.E.; Chapra, S.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.
Douglas, Jack F; Dudowicz, Jacek; Freed, Karl F
2008-06-14
Cooperativity is an emergent many-body phenomenon related to the degree to which elementary entities (particles, molecules, organisms) collectively interact to form larger scale structures. From the standpoint of a formal mean field description of chemical reactions, the cooperativity index m, describing the number of elements involved in this structural self-organization, is the order of the reaction. Thus, m for molecular self-assembly is the number of molecules in the final organized structure, e.g., spherical micelles. Although cooperativity is crucial for regulating the thermodynamics and dynamics of self-assembly, there is a limited understanding of this aspect of self-assembly. We analyze the cooperativity by calculating essential thermodynamic properties of the classical mth order reaction model of self-assembly (FAm model), including universal scaling functions describing the temperature and concentration dependence of the order parameter and average cluster size. The competition between self-assembly and phase separation is also described. We demonstrate that a sequential model of thermally activated equilibrium polymerization can quantitatively be related to the FAm model. Our analysis indicates that the essential requirement for "cooperative" self-assembly is the introduction of constraints (often nonlocal) acting on the individual assembly events to regulate the thermodynamic free energy landscape and, thus, the thermodynamic sharpness of the assembly transition. An effective value of m is defined for general self-assembly transitions, and we find a general tendency for self-assembly to become a true phase transition as m-->infinity. Finally, various quantitative measures of self-assembly cooperativity are discussed in order to identify experimental signatures of cooperativity in self-assembling systems and to provide a reliable metric for the degree of transition cooperativity.
Kang, Yoonyoung
While vast resources have been invested in the development of computational models for cost-benefit analysis for the "whole world" or for the largest economies (e.g. United States, Japan, Germany), the remainder have been thrown together into one model for the "rest of the world." This study presents a multi-sectoral, dynamic, computable general equilibrium (CGE) model for Korea. This research evaluates the impacts of controlling COsb2 emissions using a multisectoral CGE model. This CGE economy-energy-environment model analyzes and quantifies the interactions between COsb2, energy and economy. This study examines interactions and influences of key environmental policy components: applied economic instruments, emission targets, and environmental tax revenue recycling methods. The most cost-effective economic instrument is the carbon tax. The economic effects discussed include impacts on main macroeconomic variables (in particular, economic growth), sectoral production, and the energy market. This study considers several aspects of various COsb2 control policies, such as the basic variables in the economy: capital stock and net foreign debt. The results indicate emissions might be stabilized in Korea at the expense of economic growth and with dramatic sectoral allocation effects. Carbon dioxide emissions stabilization could be achieved to the tune of a 600 trillion won loss over a 20 year period (1990-2010). The average annual real GDP would decrease by 2.10% over the simulation period compared to the 5.87% increase in the Business-as-Usual. This model satisfies an immediate need for a policy simulation model for Korea and provides the basic framework for similar economies. It is critical to keep the central economic question at the forefront of any discussion regarding environmental protection. How much will reform cost, and what does the economy stand to gain and lose? Without this model, the policy makers might resort to hesitation or even blind speculation. With
Borja, R. I.; White, J. A.; Liu, X.; Wu, W.
2010-12-01
Rainfall weakens an earth slope and triggers mass movement. Relevant triggering mechanisms are complex and include reduction of capillary pressure due to increased saturation and frictional drag on the sediment induced by fluid flow. Physics-based continuum models utilizing modern computational tools are useful for understanding the mechanisms of deformation in partially saturated slopes; however, they do not provide a scalar indicator called "factor of safety" that measures the potential of a given slope for mass movement. In the present work we employ sequential calculations consisting of a physics-based finite element modeling that couples solid deformation with fluid flow to quantify the stress and deformation fields in a steep hillside slope subjected to rainfall infiltration. This is followed by a limit equilibrium calculation based on the method of slices that evaluates the desired factor of safety. The field condition investigated is similar to the steep experimental catchment CB1 near Coos Bay, Oregon, which failed as a large debris flow from heavy rainfall. We find the pore pressure variation to be a strong link between the continuum and limit-equilibrium solutions: for the same pore pressure variation within the slope, the continuum and limit-equilibrium solutions consistently predicted the same scarp zone for a given slope. Material parameters such as the effective cohesion and friction angle of the sediment tend to influence the timing of failure, but not the failure mechanism itself. Slope topography and rainfall history impact the slope failure mechanism to a great extent.
A hydrodynamic model for granular material flows including segregation effects
Gilberg, Dominik; Klar, Axel; Steiner, Konrad
2017-06-01
The simulation of granular flows including segregation effects in large industrial processes using particle methods is accurate, but very time-consuming. To overcome the long computation times a macroscopic model is a natural choice. Therefore, we couple a mixture theory based segregation model to a hydrodynamic model of Navier-Stokes-type, describing the flow behavior of the granular material. The granular flow model is a hybrid model derived from kinetic theory and a soil mechanical approach to cover the regime of fast dilute flow, as well as slow dense flow, where the density of the granular material is close to the maximum packing density. Originally, the segregation model has been formulated by Thornton and Gray for idealized avalanches. It is modified and adapted to be in the preferred form for the coupling. In the final coupled model the segregation process depends on the local state of the granular system. On the other hand, the granular system changes as differently mixed regions of the granular material differ i.e. in the packing density. For the modeling process the focus lies on dry granular material flows of two particle types differing only in size but can be easily extended to arbitrary granular mixtures of different particle size and density. To solve the coupled system a finite volume approach is used. To test the model the rotational mixing of small and large particles in a tumbler is simulated.
Synaptic channel model including effects of spike width variation
2015-01-01
Synaptic Channel Model Including Effects of Spike Width Variation Hamideh Ramezani Next-generation and Wireless Communications Laboratory (NWCL) Department of Electrical and Electronics Engineering Koc University, Istanbul, Turkey Ozgur B. Akan Next-generation and Wireless Communications Laboratory (NWCL) Department of Electrical and Electronics Engineering Koc University, Istanbul, Turkey ABSTRACT An accu...
A sonic boom propagation model including mean flow atmospheric effects
Salamone, Joe; Sparrow, Victor W.
2012-09-01
This paper presents a time domain formulation of nonlinear lossy propagation in onedimension that also includes the effects of non-collinear mean flow in the acoustic medium. The model equation utilized is an augmented Burgers equation that includes the effects of nonlinearity, geometric spreading, atmospheric stratification, and also absorption and dispersion due to thermoviscous and molecular relaxation effects. All elements of the propagation are implemented in the time domain and the effects of non-collinear mean flow are accounted for in each term of the model equation. Previous authors have presented methods limited to showing the effects of wind on ray tracing and/or using an effective speed of sound in their model equation. The present work includes the effects of mean flow for all terms included in the augmented Burgers equation with all of the calculations performed in the time-domain. The capability to include the effects of mean flow in the acoustic medium allows one to make predictions more representative of real-world atmospheric conditions. Examples are presented for nonlinear propagation of N-waves and shaped sonic booms. [Work supported by Gulfstream Aerospace Corporation.
A complete model of CH+ rotational excitation including radiative and chemical pumping processes
Godard, Benjamin
2012-01-01
Aims. Excitation of far-infrared and submillimetric molecular lines may originate from nonreactive collisions, chemical formation, or far infrared, near-infrared, and optical fluorescences. As a template, we investigate the impact of each of these processes on the excitation of the methylidyne cation CH+ and on the intensities of its rotational transitions recently detected in emission in dense photodissociation regions (PDRs) and in planetary nebulae. Methods. We have developed a nonlocal thermodynamic equilibrium (non-LTE) excitation model that includes the entire energy structure of CH+, i.e. taking into account the pumping of its vibrational and bound and unbound electronic states by near-infrared and optical photons. The model includes the theoretical cross-sections of nonreactive collisions with H, H2, He, and e-, and a Boltzmann distribution is used to describe the probability of populating the excited levels of CH+ during its chemical formation by hydrogenation of C+. To confirm our results we also pe...
Adsorption of direct dye on palm ash: kinetic and equilibrium modeling.
Ahmad, A A; Hameed, B H; Aziz, N
2007-03-01
Palm ash, an agriculture waste residue from palm-oil industry in Malaysia, was investigated as a replacement for the current expensive methods of removing direct blue 71 dye from an aqueous solution. The experimental data were analyzed by the Langmuir and Freundlich models of adsorption. Equilibrium data fitted well with Freundlich model in the range of 50-600mg/L. The equilibrium adsorption capacity of the palm ash was determined with the Langmuir equation and found to be 400.01mg dye per gram adsorbent at 30 degrees C. The rates of adsorption were found to conform to the pseudo-second-order kinetics with good correlation. The results indicate that the palm ash could be employed as a low-cost alternative to commercial activated carbon.
Svendsen, B.; Hutter, K.; Laloui, L.
This work deals with the thermodynamic formulation of constitutive models for materials whose quasi-static behaviour is governed by internal friction, e.g., dry granular materials. The process of internal friction is represented here phenomenologically with the help of a second-order, symmetric-tensor-valued internal variable. A general class of models for the evolution of this variable is considered, including as special cases a hypoelastic-like form for this relation as well as the hypoplastic form of Kolymbas (1991). The thermodynamic formulation is carried out in the context of the Müller-Liu entropy principle. Among other things, it is shown that for the hypoelastic-type models, a true equilibrium inelastic Cauchy stress exists. On the other hand, such a stress does not exist for the hypoplastic model due to its rate-independence and incremental non-linearity. With the help of a slight generalization of the notion of thermodynamic equilibrium, i.e., to thermodynamic ``quasi-equilibrium,'' however, such a Cauchy stress can be formulated for the hypoplastic model. As it turns out, this quasi-equilibrium for the Cauchy stress represents a thermodynamic generalization of the so-called quasi-static stress postulated for example by Goddard (1986) in the context of his viscoplastic model for a frictional-dissipative, and in particular for granular, materials.
Effects of Risk Aversion on Market Outcomes: A Stochastic Two-Stage Equilibrium Model
DEFF Research Database (Denmark)
Kazempour, Jalal; Pinson, Pierre
2016-01-01
This paper evaluates how different risk preferences of electricity producers alter the market-clearing outcomes. Toward this goal, we propose a stochastic equilibrium model for electricity markets with two settlements, i.e., day-ahead and balancing, in which a number of conventional and stochastic...... by its optimality conditions, resulting in a mixed complementarity problem. Numerical results from a case study based on the IEEE one-area reliability test system are derived and discussed....
Gradzewicz, Michał; Hagemejer, Jan; Zbigniew, Żółkiewski
2007-01-01
The aim of the paper is to quantitatively assess the impact of globalization on the economy of Poland in the medium term. Four channels of the impact of globalization are distinguished: (i) trade openness, (ii) productivity improvement, (iii) labour migrations, (iv) liberalization of the services sector. We employ a computable general equilibrium model with multiple industries and households and imperfect competition features. Our results show positive and quite significant effects of globali...
Assessing the Impacts of Wool Promotion An Equilibrium Displacement Modelling Approach
1995-01-01
The main goal of the International Wool Secretariat (IWS) is to increase the world demand for wool through promotion activities. Australia is a leading wool producer and the world's largest apparel wool exporter. Each year Australian wool producers contribute millions of dollars to the IWS for wool promotion. The principal aims of this paper are to demonstrate the potential for equilibrium displacement modelling to assess the impact of incremental wool promotion on wool producer incomes and p...
Tenure, Experience, Human Capital and Wages: A Tractable Equilibrium Search Model of Wage Dynamics
Bagger, Jesper; Fontaine, François; Postel-Vinay, Fabien; Robin, Jean-Marc
2011-01-01
We develop and estimate an equilibrium job search model of worker careers, allowing for human capital accumulation, employer heterogeneity and individual-level shocks. Career wage growth is decomposed into the contributions of human capital and job search, within and between jobs. Human capital accumulation is largest for highly educated workers, and both human capital accumulation and job search contribute to the observed concavity of wage-experience profiles. The contribution from job searc...
Directory of Open Access Journals (Sweden)
Florin-Marius PAVELESCU
2011-12-01
Full Text Available This paper deals with the consequences of the extension of the number of markets that are taken into consideration in a non-Walrasian equilibrium model. It is reviewed the initial content of the theory of non-Walrasian equilibrium and emphasizes the main modelling factors of the respective equilibrium. It proposes the inclusion of the capital market in the model of non-Walrasian equilibrium and is also reveals the implications of the extension of the respective model to the classification of types of non-Walrasian equilibrium and to the content of macroeconomic and structural policies. Also, it proposes an econometric method for the estimation of the type of unemployment. The respective methodology is practically used in the case of Romania for the period 1991-2004.
Runkel, Robert L.
2010-01-01
OTEQ is a mathematical simulation model used to characterize the fate and transport of waterborne solutes in streams and rivers. The model is formed by coupling a solute transport model with a chemical equilibrium submodel. The solute transport model is based on OTIS, a model that considers the physical processes of advection, dispersion, lateral inflow, and transient storage. The equilibrium submodel is based on MINTEQ, a model that considers the speciation and complexation of aqueous species, acid-base reactions, precipitation/dissolution, and sorption. Within OTEQ, 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 (waterborne) 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. The model's ability to simulate pH, precipitation/dissolution, and pH-dependent sorption provides a means of evaluating the complex interactions between instream chemistry and hydrologic transport at the field scale. This report details the development and application of OTEQ. Sections of the report describe model theory, input/output specifications, model applications, and installation instructions. OTEQ may be obtained over the Internet at http://water.usgs.gov/software/OTEQ.
Institute of Scientific and Technical Information of China (English)
Jinglan Wu; Pengfei Jiao; Wei Zhuang; Jingwei Zhou; Hanjie Ying
2016-01-01
L-phenylalanine, one of the nine essential amino acids for the human body, is extensively used as an ingredient in food, pharmaceutical and nutrition industries. A suitable equilibrium model is required for purification of L-phenylalanine based on ion-exchange chromatography. In this work, the equilibrium uptake of L-phenylalanine on a strong acid-cation exchanger SH11 was investigated experimental y and theoretical y. A modified Donnan ion-exchange (DIX) model, which takes the activity into account, was established to predict the uptake of L-phenyl-alanine at various solution pH values. The model parameters including selectivity and mean activity coefficient in the resin phase are presented. The modified DIX model is in good agreement with the experimental data. The optimum operating pH value of 2.0, with the highest L-phenylalanine uptake on the resin, is predicted by the model. This basic information combined with the general mass transfer model wil lay the foundation for the prediction of dynamic behavior of fixed bed separation process.
Energy Technology Data Exchange (ETDEWEB)
Gray S. Chang
2005-11-01
The currently being developed advanced High Temperature gas-cooled Reactors (HTR) is able to achieve a simplification of safety through reliance on innovative features and passive systems. One of the innovative features in these HTRs is reliance on ceramic-coated fuel particles to retain the fission products even under extreme accident conditions. Traditionally, the effect of the random fuel kernel distribution in the fuel pebble / block is addressed through the use of the Dancoff correction factor in the resonance treatment. However, the Dancoff correction factor is a function of burnup and fuel kernel packing factor, which requires that the Dancoff correction factor be updated during Equilibrium Fuel Cycle (EqFC) analysis. An advanced KbK-sph model and whole pebble super lattice model (PSLM), which can address and update the burnup dependent Dancoff effect during the EqFC analysis. The pebble homogeneous lattice model (HLM) is verified by the burnup characteristics with the double-heterogeneous KbK-sph lattice model results. This study summarizes and compares the KbK-sph lattice model and HLM burnup analyzed results. Finally, we discuss the Monte-Carlo coupling with a fuel depletion and buildup code - ORIGEN-2 as a fuel burnup analysis tool and its PSLM calculated results for the HTR EqFC burnup analysis.
A Heterogeneous Out-of-Equilibrium Nonlinear $q$-Voter Model with Zealotry
Mellor, Andrew; Zia, R K P
2016-01-01
We study the dynamics of the out-of-equilibrium nonlinear q-voter model with two types of susceptible voters and zealots, introduced in [EPL 113, 48001 (2016)]. In this model, each individual supports one of two parties and is either a susceptible voter of type $q_1$ or $q_2$, or is an inflexible zealot. At each time step, a $q_i$-susceptible voter ($i = 1,2$) consults a group of $q_i$ neighbors and adopts their opinion if all group members agree, while zealots are inflexible and never change their opinion. This model violates detailed balance whenever $q_1 \
Modeling of gamma/gamma-prime phase equilibrium in the nickel-aluminum system
Sanchez, J. M.; Barefoot, J. R.; Jarrett, R. N.; Tien, J. K.
1984-01-01
A theoretical model is proposed for the determination of phase equilibrium in alloys, taking into consideration dissimilar lattice parameters. Volume-dependent pair interactions are introduced by means of phenomenological Lennard-Jones potentials and the configurational entropy of the system is treated in the tetrahedron approximation of the cluster variation method. The model is applied to the superalloy-relevant, nickel-rich, gamma/gamma-prime phase region of the Ni-Al phase diagram. The model predicts reasonable values for the lattice parameters and the enthalpy of formation as a function of composition, and the calculated phase diagram closely approximates the experimental diagram.
Cratering saturation and equilibrium: A new model looks at an old problem
Richardson, James E.
2009-12-01
Recent advances in computing technology and our understanding of the processes involved in crater production, ejecta production, and crater erasure have permitted me to develop a highly-detailed Cratered Terrain Evolution Model (CTEM), which can be used to investigate a variety of questions in the study of impact dominated landscapes. In this work, I focus on the manner in which crater densities on impacted surfaces attain equilibrium conditions (commonly called crater 'saturation') for a variety of impactor population size-frequency distributions: from simple, straight-line power-laws, to complex, multi-sloped distributions. This modeling shows that crater density equilibrium generally occurs near observed relative-density ( R) values of 0.1-0.3 (commonly called 'empirical saturation'), but that when the impactor population has a variable power-law slope, crater density equilibrium values will also be variable, and will continue to reflect, or follow the shape of the production population long after the surface has been 'saturated.' In particular, I demonstrate that the overall level of crater density curves for heavily-cratered regions of the lunar surface are indicative of crater density equilibrium having been reached, while the shape of these curves strongly point to a Main Asteroid Belt (MAB) source for impactors in the near-Earth environment, as originally stipulated in Strom et al. [Strom, R.G., Malhotra, R., Ito, T., Yoshida, F., Kring, D.A., 2005. Science 309 (September), 1847-1850]. This modeling also validates the conclusion by Bottke et al. [Bottke, W.F., Durda, D.D., Nesvorný, D., Jedicke, R., Morbidelli, A., Vokrouhlický, D., Levison, H., 2005. Icarus 175 (May), 111-140] that the modern-day MAB continues to reflect its ancient size-frequency distribution, even though severely depleted in mass since that time.
Marques, Wilson, Jr.; Jacinta Soares, Ana; Pandolfi Bianchi, Miriam; Kremer, Gilberto M.
2015-06-01
A shock wave structure problem, like the one which can be formulated for the planar detonation wave, is analyzed here for a binary mixture of ideal gases undergoing the symmetric reaction {{A}1}+{{A}1}\\rightleftharpoons {{A}2}+{{A}2}. The problem is studied at the hydrodynamic Euler limit of a kinetic model of the reactive Boltzmann equation. The chemical rate law is deduced in this frame with a second-order reaction rate, in a chemical regime such that the gas flow is not far away from the chemical equilibrium. The caloric and the thermal equations of state for the specific internal energy and temperature are employed to close the system of balance laws. With respect to other approaches known in the kinetic literature for detonation problems with a reversible reaction, this paper aims to improve some aspects of the wave solution. Within the mathematical analysis of the detonation model, the equation of the equilibrium Hugoniot curve of the final states is explicitly derived for the first time and used to define the correct location of the equilibrium Chapman-Jouguet point in the Hugoniot diagram. The parametric space is widened to investigate the response of the detonation solution to the activation energy of the chemical reaction. Finally, the mathematical formulation of the linear stability problem is given for the wave detonation structure via a normal-mode approach, when bidimensional disturbances perturb the steady solution. The stability equations with their boundary conditions and the radiation condition of the considered model are explicitly derived for small transversal deviations of the shock wave location. The paper shows how a second-order chemical kinetics description, derived at the microscopic level, and an analytic deduction of the equilibrium Hugoniot curve, lead to an accurate picture of the steady detonation with reversible reaction, as well as to a proper bidimensional linear stability analysis.
Montazerolghaem, Maryam; Rahimi, Amir; Seyedeyn-Azad, Fakhry
2010-11-01
In this research, the adsorption of a model sulfur compound, thiophene, from a simulated gasoline onto Ce-Y zeolite in pellet and powder forms was investigated. For this purpose, zeolite Na-Y was synthesized, and Ce-Y zeolite was prepared via solid-state ion-exchanged (SSIE) method. Adsorptive desulfurization of model gasoline was conducted in a batch reactor at ambient conditions to evaluate the equilibrium and kinetics of thiophene adsorption onto Ce-Y zeolite. The equilibrium data were fitted to Langmuire and Toth models. Pseudo-n-order and modified n-order models, LDF-base model, and intra-particle diffusion model were evaluated to fit the kinetic of the adsorption process and to determine the mechanism of it. The corresponding parameters and/or correlation coefficients of each model were reported. The LDF-base model was used also to fit the mass transfer coefficient for both powder and pellet forms of the adsorbent. The best fit estimates for the mass transfer coefficient were obtained 4 × 10-11 m/s and k = 3.1 × 10-12[exp( - t/τ) + 1/(t + 10-4)], for powder and pellet form adsorbents, respectively.
A model of Barchan dunes including lateral shear stress.
Schwämmle, V; Herrmann, H J
2005-01-01
Barchan dunes are found where sand availability is low and wind direction quite constant. The two dimensional shear stress of the wind field and the sand movement by saltation and avalanches over a barchan dune are simulated. The model with one dimensional shear stress is extended including surface diffusion and lateral shear stress. The resulting final shape is compared to the results of the model with a one dimensional shear stress and confirmed by comparison to measurements. We found agreement and improvements with respect to the model with one dimensional shear stress. Additionally, a characteristic edge at the center of the windward side is discovered which is also observed for big barchans. Diffusion effects reduce this effect for small dunes.
Plutonium and Minor Actinides Recycling in Standard BWR using Equilibrium Burnup Model
Directory of Open Access Journals (Sweden)
Abdul Waris
2008-03-01
Full Text Available Plutonium (Pu and minor actinides (MA recycling in standard BWR with equilibrium burnup model has been studied. We considered the equilibrium burnup model as a simple time independent burnup method, which can manage all possible produced nuclides in any nuclear system. The equilibrium burnup code was bundled with a SRAC cell-calculation code to become a coupled cell-burnup calculation code system. The results show that the uranium enrichment for the criticality of the reactor, the amount of loaded fuel and the required natural uranium supply per year decrease for the Pu recycling and even much lower for the Pu & MA recycling case compared to those of the standard once-through BWR case. The neutron spectra become harder with the increasing number of recycled heavy nuclides in the reactor core. The total fissile rises from 4.77% of the total nuclides number density in the reactor core for the standard once-through BWR case to 6.64% and 6.72% for the Plutonium recycling case and the Pu & MA recycling case, respectively. The two later data may become the main basis why the required uranium enrichment declines and consequently diminishes the annual loaded fuel and the required natural uranium supply. All these facts demonstrate the advantage of plutonium and minor actinides recycling in BWR.
A two-phase restricted equilibrium model for combustion of metalized solid propellants
Sabnis, J. S.; Dejong, F. J.; Gibeling, H. J.
1992-01-01
An Eulerian-Lagrangian two-phase approach was adopted to model the multi-phase reacting internal flow in a solid rocket with a metalized propellant. An Eulerian description was used to analyze the motion of the continuous phase which includes the gas as well as the small (micron-sized) particulates, while a Lagrangian description is used for the analysis of the discrete phase which consists of the larger particulates in the motor chamber. The particulates consist of Al and Al2O3 such that the particulate composition is 100 percent Al at injection from the propellant surface with Al2O3 fraction increasing due to combustion along the particle trajectory. An empirical model is used to compute the combustion rate for agglomerates while the continuous phase chemistry is treated using chemical equilibrium. The computer code was used to simulate the reacting flow in a solid rocket motor with an AP/HTPB/Al propellant. The computed results show the existence of an extended combustion zone in the chamber rather than a thin reaction region. The presence of the extended combustion zone results in the chamber flow field and chemical being far from isothermal (as would be predicted by a surface combustion assumption). The temperature in the chamber increases from about 2600 K at the propellant surface to about 3350 K in the core. Similarly the chemical composition and the density of the propellant gas also show spatially non-uniform distribution in the chamber. The analysis developed under the present effort provides a more sophisticated tool for solid rocket internal flow predictions than is presently available, and can be useful in studying apparent anomalies and improving the simple correlations currently in use. The code can be used in the analysis of combustion efficiency, thermal load in the internal insulation, plume radiation, etc.
Corner wetting in a far-from-equilibrium magnetic growth model
Manías, V.; Candia, J.; Albano, E. V.
2005-10-01
The irreversible growth of magnetic films is studied in three-dimensional confined geometries of size L×L×M, where M≫L is the growing direction. Competing surface magnetic fields, applied to opposite corners of the growing system, lead to the observation of a localization-delocalization (weakly rounded) transition of the interface between domains of up and down spins on the planes transverse to the growing direction. This effective transition is the precursor of a true far-from-equilibrium corner wetting transition that takes place in the thermodynamic limit. The phenomenon is characterized quantitatively by drawing a magnetic field-temperature phase diagram, firstly for a confined sample of finite size, and then by extrapolating results, obtained with samples of different size, to the thermodynamic limit. The results of this work are a nonequilibrium realization of analogous phenomena recently investigated in equilibrium systems, such as corner wetting transitions in the Ising model.
Double-differential spectra of the secondary particles in the frame of pre-equilibrium model
Fotina, O. V.; Kravchuk, V. L.; Barlini, S.; Gramegna, F.; Eremenko, D. O.; Parfenova, Yu. L.; Platonov, S. Yu.; Yuminov, O. A.; Bruno, M.; D'Agostino, M.; Casini, G.; Wieland, O.; Bracco, A.; Camera, F.
2010-08-01
An approach was developed to describe the double-differential spectra of secondary particles formed in heavy-ion reactions. Griffin model of nonequilibrium processes was used to account for the nonequilibrium stage of the compound system formation. Simulation of de-excitation of the compound system was carried out using the Monte-Carlo method. Analysis of the probability of neutron, proton, and α-particle emission was performed both in equilibrium, and in the pre-equilibrium stages of the process. Fission and γ-ray emission were also considered after equilibration. The analysis of the experimental data on the double-differential cross sections of p, α particles for the 16O + 116Sn reaction at the oxygen energy E = 130 and 250 MeV were performed.
Application of dynamic stochastic general equilibrium models to the case of the Serbian economy
Directory of Open Access Journals (Sweden)
Urošević Branko
2014-01-01
Full Text Available This paper proposes a dynamic stochastic general equilibrium (DSGE model for the Serbian economy. It is a modification of the existing models of Goodhart, Osorio and Tsomocos (2009 and Martinez and Tsomocos (2012. The model introduces important features of the Serbian economy, financial dollarization and foreign ownership of the banking system, while retaining the most important element of the reference models, financial friction. To solve the model we use Dynare, a specialized Matlab program for solving DSGE models. The model is subject to three different shocks: monetary, productivity, and regulatory, and the results are presented in the form of impulse response functions. It is concluded that the proposed platform has good characteristics, but its complete application to the case of the Serbian economy requires further research. [Projekat Ministarstva nauke Republike Srbije, br. 179005
Analysis of electronic models for solar cells including energy resolved defect densities
Energy Technology Data Exchange (ETDEWEB)
Glitzky, Annegret
2010-07-01
We introduce an electronic model for solar cells including energy resolved defect densities. The resulting drift-diffusion model corresponds to a generalized van Roosbroeck system with additional source terms coupled with ODEs containing space and energy as parameters for all defect densities. The system has to be considered in heterostructures and with mixed boundary conditions from device simulation. We give a weak formulation of the problem. If the boundary data and the sources are compatible with thermodynamic equilibrium the free energy along solutions decays monotonously. In other cases it may be increasing, but we estimate its growth. We establish boundedness and uniqueness results and prove the existence of a weak solution. This is done by considering a regularized problem, showing its solvability and the boundedness of its solutions independent of the regularization level. (orig.)
Directory of Open Access Journals (Sweden)
Achim Ionita
2009-01-01
Full Text Available The oscillation susceptibility of the ADMIRE aircraft along the path of longitudinal flight equilibriums is analyzed numerically in the general and in a simplified flight model. More precisely, the longitudinal flight equilibriums, the stability of these equilibriums, and the existence of bifurcations along the path of these equilibriums are researched in both models. Maneuvers and appropriate piloting tasks for the touch-down moment are simulated in both models. The computed results obtained in the models are compared in order to see if the movement concerning the landing phase computed in the simplified model is similar to that computed in the general model. The similarity we find is not a proof of the structural stability of the simplified system, what as far we know never been made, but can increase the confidence that the simplified system correctly describes the real phenomenon.
A numerical code for a three-dimensional magnetospheric MHD equilibrium model
Voigt, G.-H.
1992-01-01
Two dimensional and three dimensional MHD equilibrium models were begun for Earth's magnetosphere. The original proposal was motivated by realizing that global, purely data based models of Earth's magnetosphere are inadequate for studying the underlying plasma physical principles according to which the magnetosphere evolves on the quasi-static convection time scale. Complex numerical grid generation schemes were established for a 3-D Poisson solver, and a robust Grad-Shafranov solver was coded for high beta MHD equilibria. Thus, the effects were calculated of both the magnetopause geometry and boundary conditions on the magnetotail current distribution.
Non-existence of Steady State Equilibrium in the Neoclassical Growth Model with a Longevity Trend
DEFF Research Database (Denmark)
Hermansen, Mikkel Nørlem
of steady state equilibrium when considering the empirically observed trend in longevity. We extend a standard continuous time overlapping generations model by a longevity trend and are thereby able to study the properties of mortality-driven population growth. This turns out to be exceedingly complicated......Longevity has been increasing in the developed countries for almost two centuries and further increases are expected in the future. In the neoclassical growth models the case of population growth driven by fertility is well-known, whereas the properties of population growth caused by persistently...
DEFF Research Database (Denmark)
Awan, Javeed; Thomsen, Kaj; Coquelet, Christophe
2010-01-01
In this work, vapor−liquid equilibrium (VLE) measurements of propyl mercaptan (PM) in pure water were performed at three different temperatures, (303, 323, and 365) K, with a pressure variation from (1 to 8) MPa. The total system pressure was maintained by CH4. The inlet mole fraction of propyl...... mercaptan in all experiments was the same, around 4.5·10−4 in the liquid phase. The objective was to provide experimental VLE data points of the propyl mercaptan + methane + water system for modeling since there is a lack of available data. These data will allow the industrial modeling of sulfur emission...
Majda, Andrew J; Gershgorin, Boris
2011-08-02
Understanding and improving the predictive skill of imperfect models for complex systems in their response to external forcing is a crucial issue in diverse applications such as for example climate change science. Equilibrium statistical fidelity of the imperfect model on suitable coarse-grained variables is a necessary but not sufficient condition for this predictive skill, and elementary examples are given here demonstrating this. Here, with equilibrium statistical fidelity of the imperfect model, a direct link is developed between the predictive fidelity of specific test problems in the training phase where the perfect natural system is observed and the predictive skill for the forced response of the imperfect model by combining appropriate concepts from information theory with other concepts based on the fluctuation dissipation theorem. Here a suite of mathematically tractable models with nontrivial eddy diffusivity, variance, and intermittent non-Gaussian statistics mimicking crucial features of atmospheric tracers together with stochastically forced standard eddy diffusivity approximation with model error are utilized to illustrate this link.
Goldilocks Models of Higher-Dimensional Inflation (including modulus stabilization)
Burgess, C P; Hayman, Peter; Patil, Subodh P
2016-01-01
We explore the mechanics of inflation in simplified extra-dimensional models involving an inflaton interacting with the Einstein-Maxwell system in two extra dimensions. The models are Goldilocks-like in that they are just complicated enough to include a mechanism to stabilize the extra-dimensional size, yet simple enough to solve the full 6D field equations using basic tools. The solutions are not limited to the effective 4D regime with H m_KK, but when they do standard 4D fluctuation calculations need not apply. When in a 4D regime the solutions predict eta ~ 0 hence n_s ~ 0.96 and r ~ 0.096 and so are ruled out if tensor modes remain unseen. Analysis of general parameters is difficult without a full 6D fluctuation calculation.
Cap-and-Trade Modeling and Analysis: Congested Electricity Market Equilibrium
Limpaitoon, Tanachai
This dissertation presents an equilibrium framework for analyzing the impact of cap-and-trade regulation on transmission-constrained electricity market. The cap-and-trade regulation of greenhouse gas emissions has gained momentum in the past decade. The impact of the regulation and its efficacy in the electric power industry depend on interactions of demand elasticity, transmission network, market structure, and strategic behavior of firms. I develop an equilibrium model of an oligopoly electricity market in conjunction with a market for tradable emissions permits to study the implications of such interactions. My goal is to identify inefficiencies that may arise from policy design elements and to avoid any unintended adverse consequences on the electric power sector. I demonstrate this modeling framework with three case studies examining the impact of carbon cap-and-trade regulation. In the first case study, I study equilibrium results under various scenarios of resource ownership and emission targets using a 24-bus IEEE electric transmission system. The second and third case studies apply the equilibrium model to a realistic electricity market, Western Electricity Coordinating Council (WECC) 225-bus system with a detailed representation of the California market. In the first and second case studies, I examine oligopoly in electricity with perfect competition in the permit market. I find that under a stringent emission cap and a high degree of concentration of non-polluting firms, the electricity market is subject to potential abuses of market power. Also, market power can occur in the procurement of non-polluting energy through the permit market when non-polluting resources are geographically concentrated in a transmission-constrained market. In the third case study, I relax the competitive market structure assumption of the permit market by allowing oligopolistic competition in the market through a conjectural variation approach. A short-term equilibrium
Non-equilibrium phase transitions
Henkel, Malte; Lübeck, Sven
2009-01-01
This book describes two main classes of non-equilibrium phase-transitions: (a) static and dynamics of transitions into an absorbing state, and (b) dynamical scaling in far-from-equilibrium relaxation behaviour and ageing. The first volume begins with an introductory chapter which recalls the main concepts of phase-transitions, set for the convenience of the reader in an equilibrium context. The extension to non-equilibrium systems is made by using directed percolation as the main paradigm of absorbing phase transitions and in view of the richness of the known results an entire chapter is devoted to it, including a discussion of recent experimental results. Scaling theories and a large set of both numerical and analytical methods for the study of non-equilibrium phase transitions are thoroughly discussed. The techniques used for directed percolation are then extended to other universality classes and many important results on model parameters are provided for easy reference.
A tightly coupled non-equilibrium model for inductively coupled radio-frequency plasmas
Energy Technology Data Exchange (ETDEWEB)
Munafò, A., E-mail: munafo@illinois.edu; Alfuhaid, S. A., E-mail: alfuhai2@illinois.edu; Panesi, M., E-mail: mpanesi@illinois.edu [Department of Aerospace Engineering, University of Illinois at Urbana-Champaign, Talbot Laboratory, 104 S. Wright St., Urbana, Illinois 61801 (United States); Cambier, J.-L., E-mail: jean-luc.cambier@us.af.mil [Edwards Air Force Base Research Laboratory, 10 E. Saturn Blvd., Edwards AFB, California 93524 (United States)
2015-10-07
The objective of the present work is the development of a tightly coupled magneto-hydrodynamic model for inductively coupled radio-frequency plasmas. Non Local Thermodynamic Equilibrium (NLTE) effects are described based on a hybrid State-to-State approach. A multi-temperature formulation is used to account for thermal non-equilibrium between translation of heavy-particles and vibration of molecules. Excited electronic states of atoms are instead treated as separate pseudo-species, allowing for non-Boltzmann distributions of their populations. Free-electrons are assumed Maxwellian at their own temperature. The governing equations for the electro-magnetic field and the gas properties (e.g., chemical composition and temperatures) are written as a coupled system of time-dependent conservation laws. Steady-state solutions are obtained by means of an implicit Finite Volume method. The results obtained in both LTE and NLTE conditions over a broad spectrum of operating conditions demonstrate the robustness of the proposed coupled numerical method. The analysis of chemical composition and temperature distributions along the torch radius shows that: (i) the use of the LTE assumption may lead to an inaccurate prediction of the thermo-chemical state of the gas, and (ii) non-equilibrium phenomena play a significant role close the walls, due to the combined effects of Ohmic heating and macroscopic gradients.
Kinetic models of gene expression including non-coding RNAs
Zhdanov, Vladimir P.
2011-03-01
In cells, genes are transcribed into mRNAs, and the latter are translated into proteins. Due to the feedbacks between these processes, the kinetics of gene expression may be complex even in the simplest genetic networks. The corresponding models have already been reviewed in the literature. A new avenue in this field is related to the recognition that the conventional scenario of gene expression is fully applicable only to prokaryotes whose genomes consist of tightly packed protein-coding sequences. In eukaryotic cells, in contrast, such sequences are relatively rare, and the rest of the genome includes numerous transcript units representing non-coding RNAs (ncRNAs). During the past decade, it has become clear that such RNAs play a crucial role in gene expression and accordingly influence a multitude of cellular processes both in the normal state and during diseases. The numerous biological functions of ncRNAs are based primarily on their abilities to silence genes via pairing with a target mRNA and subsequently preventing its translation or facilitating degradation of the mRNA-ncRNA complex. Many other abilities of ncRNAs have been discovered as well. Our review is focused on the available kinetic models describing the mRNA, ncRNA and protein interplay. In particular, we systematically present the simplest models without kinetic feedbacks, models containing feedbacks and predicting bistability and oscillations in simple genetic networks, and models describing the effect of ncRNAs on complex genetic networks. Mathematically, the presentation is based primarily on temporal mean-field kinetic equations. The stochastic and spatio-temporal effects are also briefly discussed.
Chau, Nancy H.
2009-01-01
This paper presents a capability-augmented model of on the job search, in which sweatshop conditions stifle the capability of the working poor to search for a job while on the job. The augmented setting unveils a sweatshop equilibrium in an otherwise archetypal Burdett-Mortensen economy, and reconciles a number of oft noted yet perplexing features of sweatshop economies. We demonstrate existence of multiple rational expectation equilibria, graduation pathways out of sweatshops in complete abs...
2-D Modeling of Nanoscale MOSFETs: Non-Equilibrium Green's Function Approach
Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, Bryan
2001-01-01
We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions and oxide tunneling are treated on an equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. Electron-electron interaction is treated within Hartree approximation by solving NEGF and Poisson equations self-consistently. For the calculations presented here, parallelization is performed by distributing the solution of NEGF equations to various processors, energy wise. We present simulation of the "benchmark" MIT 25nm and 90nm MOSFETs and compare our results to those from the drift-diffusion simulator and the quantum-corrected results available. In the 25nm MOSFET, the channel length is less than ten times the electron wavelength, and the electron scattering time is comparable to its transit time. Our main results are: (1) Simulated drain subthreshold current characteristics are shown, where the potential profiles are calculated self-consistently by the corresponding simulation methods. The current predicted by our quantum simulation has smaller subthreshold slope of the Vg dependence which results in higher threshold voltage. (2) When gate oxide thickness is less than 2 nm, gate oxide leakage is a primary factor which determines off-current of a MOSFET (3) Using our 2-D NEGF simulator, we found several ways to drastically decrease oxide leakage current without compromising drive current. (4) Quantum mechanically calculated electron density is much smaller than the background doping density in the poly silicon gate region near oxide interface. This creates an additional effective gate voltage. Different ways to. include this effect approximately will be discussed.
Progress Towards an LES Wall Model Including Unresolved Roughness
Craft, Kyle; Redman, Andrew; Aikens, Kurt
2015-11-01
Wall models used in large eddy simulations (LES) are often based on theories for hydraulically smooth walls. While this is reasonable for many applications, there are also many where the impact of surface roughness is important. A previously developed wall model has been used primarily for jet engine aeroacoustics. However, jet simulations have not accurately captured thick initial shear layers found in some experimental data. This may partly be due to nozzle wall roughness used in the experiments to promote turbulent boundary layers. As a result, the wall model is extended to include the effects of unresolved wall roughness through appropriate alterations to the log-law. The methodology is tested for incompressible flat plate boundary layers with different surface roughness. Correct trends are noted for the impact of surface roughness on the velocity profile. However, velocity deficit profiles and the Reynolds stresses do not collapse as well as expected. Possible reasons for the discrepancies as well as future work will be presented. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1053575. Computational resources on TACC Stampede were provided under XSEDE allocation ENG150001.
Meso-scale modeling: beyond local equilibrium assumption for multiphase flow
Wang, Wei
2015-01-01
This is a summary of the article with the same title, accepted for publication in Advances in Chemical Engineering, 47: 193-277 (2015). Gas-solid fluidization is a typical nonlinear nonequilibrium system with multiscale structure. In particular, the mesoscale structure in terms of bubbles or clusters, which can be characterized by nonequilibrium features in terms of bimodal velocity distribution, energy non equipartition, and correlated density fluctuations, is the critical factor. Traditional two-fluid model (TFM) and relevant closures depend on local equilibrium and homogeneous distribution assumptions, and fail to predict the dynamic, nonequilibrium phenomena in circulating fluidized beds even with fine-grid resolution. In contrast, the mesoscale modeling, as exemplified by the energy-minimization multiscale (EMMS) model, is consistent with the nonequilibrium features in multiphase flows. Thus, the structure-dependent multi-fluid model conservation equations with the EMMS-based mesoscale modeling greatly i...
Wilmouth, D. M.; Klobas, J. E.; Anderson, J. G.
2015-12-01
Thirty years have now passed since the discovery of the Antarctic ozone hole, and despite comprehensive international agreements being in place to phase out CFCs and halons, polar ozone losses generally remain severe. The relevant halogen compounds have very long atmospheric lifetimes, which ensures that seasonal polar ozone depletion will likely continue for decades to come. Changes in the climate system can further impact stratospheric ozone abundance through changes in the temperature and water vapor structure of the atmosphere and through the potential initiation of solar radiation management efforts. In many ways, the rate at which climate is changing must now be considered fast relative to the slow removal of halogens from the atmosphere. Photochemical models of Earth's atmosphere play a critical role in understanding and projecting ozone levels, but in order for these models to be accurate, they must be built on a foundation of accurate laboratory data. ClOOCl is the centerpiece of the catalytic cycle that accounts for more than 50% of the chlorine-catalyzed ozone loss in the Arctic and Antarctic stratosphere every spring, and so uncertainties in the ultraviolet cross sections of ClOOCl are particularly important. Additionally, the equilibrium constant of the dimerization reaction of ClO merits further study, as there are important discrepancies between in situ measurements and lab-based models, and the JPL-11 recommended equilibrium constant includes high error bars at atmospherically relevant temperatures (~75% at 200 K). Here we analyze available data for the ClOOCl ultraviolet cross sections and equilibrium constant and present new laboratory spectroscopic results.
Microscopic Simulation and Macroscopic Modeling for Thermal and Chemical Non-Equilibrium
Liu, Yen; Panesi, Marco; Vinokur, Marcel; Clarke, Peter
2013-01-01
This paper deals with the accurate microscopic simulation and macroscopic modeling of extreme non-equilibrium phenomena, such as encountered during hypersonic entry into a planetary atmosphere. The state-to-state microscopic equations involving internal excitation, de-excitation, dissociation, and recombination of nitrogen molecules due to collisions with nitrogen atoms are solved time-accurately. Strategies to increase the numerical efficiency are discussed. The problem is then modeled using a few macroscopic variables. The model is based on reconstructions of the state distribution function using the maximum entropy principle. The internal energy space is subdivided into multiple groups in order to better describe the non-equilibrium gases. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients. The modeling is completely physics-based, and its accuracy depends only on the assumed expression of the state distribution function and the number of groups used. The model makes no assumption at the microscopic level, and all possible collisional and radiative processes are allowed. The model is applicable to both atoms and molecules and their ions. Several limiting cases are presented to show that the model recovers the classical twotemperature models if all states are in one group and the model reduces to the microscopic equations if each group contains only one state. Numerical examples and model validations are carried out for both the uniform and linear distributions. Results show that the original over nine thousand microscopic equations can be reduced to 2 macroscopic equations using 1 to 5 groups with excellent agreement. The computer time is decreased from 18 hours to less than 1 second.
Gasification of biomass in a fixed bed downdraft gasifier--a realistic model including tar.
Barman, Niladri Sekhar; Ghosh, Sudip; De, Sudipta
2012-03-01
This study presents a model for fixed bed downdraft biomass gasifiers considering tar also as one of the gasification products. A representative tar composition along with its mole fractions, as available in the literature was used as an input parameter within the model. The study used an equilibrium approach for the applicable gasification reactions and also considered possible deviations from equilibrium to further upgrade the equilibrium model to validate a range of reported experimental results. Heat balance was applied to predict the gasification temperature and the predicted values were compared with reported results in literature. A comparative study was made with some reference models available in the literature and also with experimental results reported in the literature. Finally a predicted variation of performance of the gasifier by this validated model for different air-fuel ratio and moisture content was also discussed.
Schu, Kathryn L.
Economy-energy-environment models are the mainstay of economic assessments of policies to reduce carbon dioxide (CO2) emissions, yet their empirical basis is often criticized as being weak. This thesis addresses these limitations by constructing econometrically calibrated models in two policy areas. The first is a 35-sector computable general equilibrium (CGE) model of the U.S. economy which analyzes the uncertain impacts of CO2 emission abatement. Econometric modeling of sectors' nested constant elasticity of substitution (CES) cost functions based on a 45-year price-quantity dataset yields estimates of capital-labor-energy-material input substitution elasticities and biases of technical change that are incorporated into the CGE model. I use the estimated standard errors and variance-covariance matrices to construct the joint distribution of the parameters of the economy's supply side, which I sample to perform Monte Carlo baseline and counterfactual runs of the model. The resulting probabilistic abatement cost estimates highlight the importance of the uncertainty in baseline emissions growth. The second model is an equilibrium simulation of the market for new vehicles which I use to assess the response of vehicle prices, sales and mileage to CO2 taxes and increased corporate average fuel economy (CAFE) standards. I specify an econometric model of a representative consumer's vehicle preferences using a nested CES expenditure function which incorporates mileage and other characteristics in addition to prices, and develop a novel calibration algorithm to link this structure to vehicle model supplies by manufacturers engaged in Bertrand competition. CO2 taxes' effects on gasoline prices reduce vehicle sales and manufacturers' profits if vehicles' mileage is fixed, but these losses shrink once mileage can be adjusted. Accelerated CAFE standards induce manufacturers to pay fines for noncompliance rather than incur the higher costs of radical mileage improvements
Numerical Modeling of Electroacoustic Logging Including Joule Heating
Plyushchenkov, Boris D.; Nikitin, Anatoly A.; Turchaninov, Victor I.
It is well known that electromagnetic field excites acoustic wave in a porous elastic medium saturated with fluid electrolyte due to electrokinetic conversion effect. Pride's equations describing this process are written in isothermal approximation. Update of these equations, which allows to take influence of Joule heating on acoustic waves propagation into account, is proposed here. This update includes terms describing the initiation of additional acoustic waves excited by thermoelastic stresses and the heat conduction equation with right side defined by Joule heating. Results of numerical modeling of several problems of propagation of acoustic waves excited by an electric field source with and without consideration of Joule heating effect in their statements are presented. From these results, it follows that influence of Joule heating should be taken into account at the numerical simulation of electroacoustic logging and at the interpretation of its log data.
Phase equilibrium of North Sea oils with polar chemicals: Experiments and CPA modeling
DEFF Research Database (Denmark)
Frost, Michael Grynnerup; Kontogeorgis, Georgios M.; von Solms, Nicolas;
2016-01-01
This work consists of a combined experimental and modeling study for oil - MEG - water systems, of relevance to petroleum applications. We present new experimental liquid-liquid equilibrium data for the mutual solubility of two North Sea oils + MEG and North Sea oils + MEG + water systems...... in the temperature range 303.15-323.15 K and at atmospheric pressure. These new data are for North Sea oils which are substantially heavier and with higher aromatic/naphthenic content compared to previous studies. The new data compare favorably with previously reported measurements for other North Sea oils. The data...
Social security in a general equilibrium model with endogenous government behavior.
Drissen, E; Van Winden, F
1991-05-01
"In this paper attention is focused on the economic and political effects of an aging population. For that purpose, a general equilibrium model is used that allows for an endogenous analysis of decision making on government policies. We concentrate here on the effects of an aging population on expenditures and levels of social security benefits, the provision of public goods and services, the private output and intergenerational conflicts. Special attention will be paid to the effects of changes in the retirement age and in capital endowments. Furthermore, the effects of issues related to aging, as changes in the political influence structure and the motive of other-directedness by others, are investigated."
Two-Temperature Model of non-equilibrium electron relaxation: A Review
Singh, Navinder
2007-01-01
The present paper is a review of the phenomena related to non-equilibrium electron relaxation in bulk and nano-scale metallic samples. The workable Two-Temperature Model (TTM) based on Boltzmann-Bloch-Peierls (BBP) kinetic equation has been applied to study the ultra-fast(femto-second) electronic relaxation in various metallic systems. The advent of new ultra-fast (femto-second) laser technology and pump-probe spectroscopy has produced wealth of new results for micro and nano-scale electronic...
Directory of Open Access Journals (Sweden)
Indra Maipita
2012-06-01
Full Text Available This study analyzes the impact of increased government spending on macroeconomic performance, using AGEFIS; a Computable General Equilibrium Model. Simulations carried out with the three scenarios in the sector Construction, Electricity, and Land Transportation. The simulation results shows that, in general, an increase in government spending have a positive impact on macroeconomic performance and increase household income. increase in government spending in the Construction sector provides better impact on increasing household income compared with other sectors, while in the electricity sector have no effect
Two-Temperature Model of non-equilibrium electron relaxation: A Review
Singh, Navinder
2007-01-01
The present paper is a review of the phenomena related to non-equilibrium electron relaxation in bulk and nano-scale metallic samples. The workable Two-Temperature Model (TTM) based on Boltzmann-Bloch-Peierls (BBP) kinetic equation has been applied to study the ultra-fast(femto-second) electronic relaxation in various metallic systems. The advent of new ultra-fast (femto-second) laser technology and pump-probe spectroscopy has produced wealth of new results for micro and nano-scale electronic...
Non-equilibrium modeling of the PMSE Overshoot Effect revisited: A comprehensive study
Biebricher, Alexander; Havnes, Ove
2012-06-01
Numerical investigations of the Polar Mesosphere Summer Echoes (PMSE) Overshoot Effect have to date been undertaken under the premise of plasma neutrality and current equilibrium at any time. We find it necessary to revisit the calculations without these restrictions, since electrons and ions are attached to and absorbed by mesospheric dust particles at vastly different rates under PMSE conditions. We find that differences to earlier modeling might be so significant as to warrant further investigation. Furthermore, we conduct comprehensive studies of the PMSE Overshoot Effect and put the results in the context of experimental realities.
Modeling magma flow in volcanic conduit with non-equilibrium crystallization
Yulia, Tsvetkova
2010-05-01
Modeling magma flow in volcanic conduit including with non -equilibrium crystallization There is a set of models of magma flow in volcanic conduits which predicts oscillations in magma discharge during extrusion of lava domes. These models neglect heating of surrounding rocks and use 1D approximation of the flow in the conduit. Here magma flow is investigated with an account of heat exchange between surrounding rocks and magma and different dependences viscosity on temperature and crystal concentration. Stick-slip conditions were applied at the wall. The flow is assumed to be quasi-static and quasi 1D. Only vertical component of velocity vector is present, thus, we do not consider horizontal momentum balance. At the top of the conduit the pressure is assumed to be fixed, chamber pressure changes according with magma influx and outflux. First set of simulation was made for the viscosity that depends on cross-section average crystal concentration and parabolic velocity profile. In earlier models that account for crystal growth kinetics the temperature was allowed to change only due to the release of latent heat of crystallization. Heat transfer leads to cooling of the outer parts of the conduit leading to high crystal contents and high magma viscosities. Changes in viscosity result in changes in discharge rate. For the non-isothermal case there is no motion during most part of the cycle and a portion of magma solidifies at the top of the conduit forming a plug. During repose period chamber pressure is growing due to influx of fresh magma, and magma discharge rate starts to increase. Influx of hot magma into the conduit leads to decrease in friction resulting in a jump in discharge rate that lead to depressurization of magma chamber. Discharge rate decreases and magma solidifies again. For isothermal model with the same parameters discharge rate monotonically tends to the value of Qin. Simulation reveal that crystal content changes significantly across the conduit
Regional disaster impact analysis: comparing input-output and computable general equilibrium models
Koks, Elco E.; Carrera, Lorenzo; Jonkeren, Olaf; Aerts, Jeroen C. J. H.; Husby, Trond G.; Thissen, Mark; Standardi, Gabriele; Mysiak, Jaroslav
2016-08-01
A variety of models have been applied to assess the economic losses of disasters, of which the most common ones are input-output (IO) and computable general equilibrium (CGE) models. In addition, an increasing number of scholars have developed hybrid approaches: one that combines both or either of them in combination with noneconomic methods. While both IO and CGE models are widely used, they are mainly compared on theoretical grounds. Few studies have compared disaster impacts of different model types in a systematic way and for the same geographical area, using similar input data. Such a comparison is valuable from both a scientific and policy perspective as the magnitude and the spatial distribution of the estimated losses are born likely to vary with the chosen modelling approach (IO, CGE, or hybrid). Hence, regional disaster impact loss estimates resulting from a range of models facilitate better decisions and policy making. Therefore, this study analyses the economic consequences for a specific case study, using three regional disaster impact models: two hybrid IO models and a CGE model. The case study concerns two flood scenarios in the Po River basin in Italy. Modelling results indicate that the difference in estimated total (national) economic losses and the regional distribution of those losses may vary by up to a factor of 7 between the three models, depending on the type of recovery path. Total economic impact, comprising all Italian regions, is negative in all models though.
Goldilocks models of higher-dimensional inflation (including modulus stabilization)
Burgess, C. P.; Enns, Jared J. H.; Hayman, Peter; Patil, Subodh P.
2016-08-01
We explore the mechanics of inflation within simplified extra-dimensional models involving an inflaton interacting with the Einstein-Maxwell system in two extra dimensions. The models are Goldilocks-like inasmuch as they are just complicated enough to include a mechanism to stabilize the extra-dimensional size (or modulus), yet simple enough to solve explicitly the full extra-dimensional field equations using only simple tools. The solutions are not restricted to the effective 4D regime with H ll mKK (the latter referring to the characteristic mass splitting of the Kaluza-Klein excitations) because the full extra-dimensional Einstein equations are solved. This allows an exploration of inflationary physics in a controlled calculational regime away from the usual four-dimensional lamp-post. The inclusion of modulus stabilization is important because experience with string models teaches that this is usually what makes models fail: stabilization energies easily dominate the shallow potentials required by slow roll and so open up directions to evolve that are steeper than those of the putative inflationary direction. We explore (numerically and analytically) three representative kinds of inflationary scenarios within this simple setup. In one the radion is trapped in an inflaton-dependent local minimum whose non-zero energy drives inflation. Inflation ends as this energy relaxes to zero when the inflaton finds its own minimum. The other two involve power-law scaling solutions during inflation. One of these is a dynamical attractor whose features are relatively insensitive to initial conditions but whose slow-roll parameters cannot be arbitrarily small; the other is not an attractor but can roll much more slowly, until eventually transitioning to the attractor. The scaling solutions can satisfy H > mKK, but when they do standard 4D fluctuation calculations need not apply. When in a 4D regime the solutions predict η simeq 0 and so r simeq 0.11 when ns simeq 0.96 and so
A full model for simulation of electrochemical cells including complex behavior
Esperilla, J. J.; Félez, J.; Romero, G.; Carretero, A.
This communication presents a model of electrochemical cells developed in order to simulate their electrical, chemical and thermal behavior showing the differences when thermal effects are or not considered in the charge-discharge process. The work presented here has been applied to the particular case of the Pb,PbSO 4|H 2SO 4 (aq)|PbO 2,Pb cell, which forms the basis of the lead-acid batteries so widely used in the automotive industry and as traction batteries in electric or hybrid vehicles. Each half-cell is considered independently in the model. For each half-cell, in addition to the main electrode reaction, a secondary reaction is considered: the hydrogen evolution reaction in the negative electrode and the oxygen evolution reaction in the positive. The equilibrium potential is calculated with the Nernst equation, in which the activity coefficients are fitted to an exponential function using experimental data. On the other hand, the two main mechanisms that produce the overpotential are considered, that is the activation or charge transfer and the diffusion mechanisms. First, an isothermal model has been studied in order to show the behavior of the main phenomena. A more complex model has also been studied including thermal behavior. This model is very useful in the case of traction batteries in electric and hybrid vehicles where high current intensities appear. Some simulation results are also presented in order to show the accuracy of the proposed models.
Directory of Open Access Journals (Sweden)
Zhimiao Tao
2013-01-01
Full Text Available An equilibrium chance-constrained multiobjective programming model with birandom parameters is proposed. A type of linear model is converted into its crisp equivalent model. Then a birandom simulation technique is developed to tackle the general birandom objective functions and birandom constraints. By embedding the birandom simulation technique, a modified genetic algorithm is designed to solve the equilibrium chance-constrained multiobjective programming model. We apply the proposed model and algorithm to a real-world inventory problem and show the effectiveness of the model and the solution method.
Hewitson, Peter; Sutherland, Ian; Kostanyan, Artak E; Voshkin, Andrei A; Ignatova, Svetlana
2013-08-16
This paper describes an equilibrium cell model for intermittent counter-current extraction that is analytically solved for the first time for continuous sample injection between a pair of columns. The model is compared with practice for injections of a model mixture of compounds on a standard high-performance counter-current chromatography instrument giving good agreement for compound elution order and the times to maximum concentration for the eluted components. An improved design of end fittings for the counter-current chromatography bobbins is described which permits on-column switching of the mobile and stationary phases. This on-column switching successfully eliminates the displaced stationary phase seen in fractions when operating ICcE with standard flying leads and gives a 6% reduction in the retention time of compounds and improved resolution due to the elimination of the time delay required to pump the previous mobile phase from standard flying leads.
Regime switches induced by supply-demand equilibrium: a model for power-price dynamics
Mari, Carlo; Tondini, Daniela
2010-11-01
Regime-switching models can be used to describe stochastic movements of electricity prices in deregulated markets. This paper shows that regime-switching dynamics arise quite naturally in an equilibrium context in which the functional form of the supply curve is described by a two-state Markov process. This mechanism is responsible for random switches between regimes and it allows one to describe the main features of the price-formation process. With the interplay between demand and supply, the proposed methodology can be used to capture shortages in electricity generation, forced outages, and peaks in electricity demand. As an example of application, a two-regime model specification is proposed, and it will be shown that the empirical analysis, performed by estimating using the model on the California power market, offers an interesting agreement with observed data.
Evolution and non-equilibrium physics: A study of the Tangled Nature Model
Becker, Nikolaj; Sibani, Paolo
2014-01-01
We argue that the stochastic dynamics of interacting agents which replicate, mutate and die constitutes a non-equilibrium physical process akin to aging in complex materials. Specifically, our study uses extensive computer simulations of the Tangled Nature Model (TNM) of biological evolution to show that punctuated equilibria successively generated by the model's dynamics have increasing entropy and are separated by increasing entropic barriers. We further show that these states are organized in a hierarchy and that limiting the values of possible interactions to a finite interval leads to stationary fluctuations within a component of the latter. A coarse-grained description based on the temporal statistics of quakes, the events leading from one component of the hierarchy to the next, accounts for the logarithmic growth of the population and the decaying rate of change of macroscopic variables. Finally, we question the role of fitness in large-scale evolution models and speculate on the possible evolutionary role of rejuvenation and memory effects.
Directory of Open Access Journals (Sweden)
Guitao Zhang
2014-01-01
Full Text Available The advertisement can increase the consumers demand; therefore it is one of the most important marketing strategies in the operations management of enterprises. This paper aims to analyze the impact of advertising investment on a discrete dynamic supply chain network which consists of suppliers, manufactures, retailers, and demand markets associated at different tiers under random demand. The impact of advertising investment will last several planning periods besides the current period due to delay effect. Based on noncooperative game theory, variational inequality, and Lagrange dual theory, the optimal economic behaviors of the suppliers, the manufactures, the retailers, and the consumers in the demand markets are modeled. In turn, the supply chain network equilibrium model is proposed and computed by modified project contraction algorithm with fixed step. The effectiveness of the model is illustrated by numerical examples, and managerial insights are obtained through the analysis of advertising investment in multiple periods and advertising delay effect among different periods.
Prediction of Liquid-Liquid Equilibrium Using the Group Solubility Parameter Model
Institute of Scientific and Technical Information of China (English)
ZHAO Mo; CHEN Fuming
2005-01-01
The group solubility parameter (GSP) model was used to analyze the liquid-liquid equilibrium (LLE) of ternary and quaternary systems. The GSP parameters are divided into four dimensions representing the four major intermolecular forces. The values of the parameters were determined by regression using the nonlinear SIMPLEX optimization method to fit the LLE data of 548 ternary and 26 quaternary systems selected from the literature. LLE predictions of 8 ternary systems were then made using the fit parameters. Comparison of the results with predictions using the modified UNIFAC model shows that the GSP model has less adjustable parameters to achieve a similar accuracy and that the parameter values are easily acquired by analysis of available data.
Ion exchange equilibrium constants
Marcus, Y
2013-01-01
Ion Exchange Equilibrium Constants focuses on the test-compilation of equilibrium constants for ion exchange reactions. The book first underscores the scope of the compilation, equilibrium constants, symbols used, and arrangement of the table. The manuscript then presents the table of equilibrium constants, including polystyrene sulfonate cation exchanger, polyacrylate cation exchanger, polymethacrylate cation exchanger, polysterene phosphate cation exchanger, and zirconium phosphate cation exchanger. The text highlights zirconium oxide anion exchanger, zeolite type 13Y cation exchanger, and
Systematic validation of non-equilibrium thermochemical models using Bayesian inference
Miki, Kenji
2015-10-01
© 2015 Elsevier Inc. The validation process proposed by Babuška et al. [1] is applied to thermochemical models describing post-shock flow conditions. In this validation approach, experimental data is involved only in the calibration of the models, and the decision process is based on quantities of interest (QoIs) predicted on scenarios that are not necessarily amenable experimentally. Moreover, uncertainties present in the experimental data, as well as those resulting from an incomplete physical model description, are propagated to the QoIs. We investigate four commonly used thermochemical models: a one-temperature model (which assumes thermal equilibrium among all inner modes), and two-temperature models developed by Macheret et al. [2], Marrone and Treanor [3], and Park [4]. Up to 16 uncertain parameters are estimated using Bayesian updating based on the latest absolute volumetric radiance data collected at the Electric Arc Shock Tube (EAST) installed inside the NASA Ames Research Center. Following the solution of the inverse problems, the forward problems are solved in order to predict the radiative heat flux, QoI, and examine the validity of these models. Our results show that all four models are invalid, but for different reasons: the one-temperature model simply fails to reproduce the data while the two-temperature models exhibit unacceptably large uncertainties in the QoI predictions.
Systematic validation of non-equilibrium thermochemical models using Bayesian inference
Energy Technology Data Exchange (ETDEWEB)
Miki, Kenji [NASA Glenn Research Center, OAI, 22800 Cedar Point Rd, Cleveland, OH 44142 (United States); Panesi, Marco, E-mail: mpanesi@illinois.edu [Department of Aerospace Engineering, University of Illinois at Urbana-Champaign, 306 Talbot Lab, 104 S. Wright St., Urbana, IL 61801 (United States); Prudhomme, Serge [Département de mathématiques et de génie industriel, Ecole Polytechnique de Montréal, C.P. 6079, succ. Centre-ville, Montréal, QC, H3C 3A7 (Canada)
2015-10-01
The validation process proposed by Babuška et al. [1] is applied to thermochemical models describing post-shock flow conditions. In this validation approach, experimental data is involved only in the calibration of the models, and the decision process is based on quantities of interest (QoIs) predicted on scenarios that are not necessarily amenable experimentally. Moreover, uncertainties present in the experimental data, as well as those resulting from an incomplete physical model description, are propagated to the QoIs. We investigate four commonly used thermochemical models: a one-temperature model (which assumes thermal equilibrium among all inner modes), and two-temperature models developed by Macheret et al. [2], Marrone and Treanor [3], and Park [4]. Up to 16 uncertain parameters are estimated using Bayesian updating based on the latest absolute volumetric radiance data collected at the Electric Arc Shock Tube (EAST) installed inside the NASA Ames Research Center. Following the solution of the inverse problems, the forward problems are solved in order to predict the radiative heat flux, QoI, and examine the validity of these models. Our results show that all four models are invalid, but for different reasons: the one-temperature model simply fails to reproduce the data while the two-temperature models exhibit unacceptably large uncertainties in the QoI predictions.
Energy Technology Data Exchange (ETDEWEB)
Jasperson, Louis V.; McDougal, Rubin J.; Diky, Vladimir; Paulechka, Eugene; Chirico, Robert D.; Kroenlein, Kenneth; Iisa, Kristiina; Dutta, Abhijit
2017-01-12
We report liquid-liquid mutual solubilities for binary aqueous mixtures involving 2-, 3-, and 4-ethylphenol, 2-, 3-, and 4-methoxyphenol, benzofuran, and 1H-indene for the temperature range (300 < T/K < 360). Measurements in the water-rich phase for (2-ethylphenol + water) were extended to T = 440 K to facilitate comparison with literature values. Liquid-liquid equilibrium tie-line determinations were made for four ternary systems involving (water + toluene) mixed with a third component; phenol, 3-ethylphenol, 4-methoxyphenol, or 2,4-dimethylphenol. Literature values at higher temperatures are available for the three (ethylphenol + water) systems, and, in general, good agreement is seen. The ternary system (water + toluene + phenol) has been studied previously with inconsistent results reported in the literature, and one report is shown to be anomalous. All systems are modeled with the predictive methods NIST-Modified-UNIFAC and NIST-COSMO-SAC, with generally good success in the temperature range of interest (300 < T/K < 360). This work is part of a larger project on the testing and development of predictive phase equilibrium models for compound types occurring in catalytic fast pyrolysis of biomass, and background information for the larger project is provided.
Modeling sediment transport in the lower Yellow River and dynamic equilibrium threshold value
Institute of Scientific and Technical Information of China (English)
HU; Chunhong; GUO; Qingchao
2004-01-01
A major problem in the lower Yellow River is the insufficient incoming water and excessive sediment supply, which results in serious deposition, continuous rise of the river bed, and austere flood control situation. To understand the sediment transport regularity of the lower Yellow River and determine the relationship between sedimentation,incoming water and sediment, and zone water diversion, a mathematical model of the sediment suitable for the characteristics of the lower Yellow River has been developed.This model is first rated and verified by large quantity of observed data, and it is then used to analyze silting reduction for the lower Yellow River by Xiaolangdi Reservoir's operation,the relationship between zone water diversion and channel sedimentation, and critical equilibrium of sedimentation in the lower Yellow River. The threshold values of equilibrium of sedimentation in the lower Yellow River are estimated and they suggest that deposition in the lower Yellow River can be effectively reduced by the operation of regulating flow and sediment from Xiaolangdi Reservoir, water-soil conservation, and controlling water diversion along the lower Yellow River.
Ostriker, Eve C; Leroy, Adam K
2010-01-01
We develop a model for regulation of galactic star formation rates Sigma_SFR in disk galaxies, in which ISM heating by stellar UV plays a key role. By requiring simultaneous thermal and (vertical) dynamical equilibrium in the diffuse gas, and star formation at a rate proportional to the mass of the self-gravitating component, we obtain a prediction for Sigma_SFR as a function of the total gaseous surface density Sigma and the density of stars + dark matter, rho_sd. The physical basis of this relationship is that thermal pressure in the diffuse ISM, which is proportional to the UV heating rate and therefore to Sigma_SFR, must adjust to match the midplane pressure set by the vertical gravitational field. Our model applies to regions where Sigma < 100 Msun/pc^2. In low-Sigma_SFR (outer-galaxy) regions where diffuse gas dominates, the theory predicts Sigma_SFR \\propto Sigma (rho_sd)^1/2. The decrease of thermal equilibrium pressure when Sigma_SFR is low implies, consistent with observations, that star formatio...
Energy Technology Data Exchange (ETDEWEB)
Castro Ospina, J.M.
1984-01-01
A review is presented of some bioeconomic mathematical models that incorporate constant harvesting. This is followed by a complete qualitative and quantitative analysis of competition and predator-prey Lotka-Volterra bioeconomic models. The trivial and non-trivial equilibrium points of these systems are analyzed and the Routh-Hurwitz criteria are used to determine the necessary and sufficient conditions for stability in relation to the effort parameter eta. Some numerical examples that illustrate the corresponding qualitative stability analysis for the open access and bioeconomic equilibria for the competition and predator-prey systems are given. In the numerical examples analyzed, three different open access and bioeconomic equilibria were found. The non-trivial equilibrium points are unstable and infeasible. A critical level of effort was also derived for the predator-prey numerical example and corresponding management policies were formulated. When only the predator is harvested, it can be shown that the system under analysis undergoes a critical bifurcation at the point E/sub c/.
Raut, L K
1991-01-01
A study is conducted in attempts to increase the understanding of the links between macroeconomic effects and causes of population growth in formulating policy. An overlapping generations general equilibrium model is employed aggregating household decisions about fertility, savings, and investment in the human capital of children with the objective of studying intertemporal relationships among population growth, income distribution, inter-generation social mobility, skill composition of the labor force, and household income. As a result of endogenous fertility, the equilibrium path attains steady state from the second generation. Income tax transfer, child taxation, and social security taxation policies are also examined in the paper. A structural explanation is given for the inverse household income-child quantity and negative child quality-quantity relationships seen in developing countries. In a Cobb-Douglas economy, these relationships hold in the short-run, potentially working over the long-run in other economies. Overall, the model shows that group interests may hinder emergence of perfect capital markets with private initiatives. Where developing countries are concerned, these results have strong implications for population policy. A policy mix of building good quality schools, or subsidizing rural education, introducing a formal social security program, and providing high-yield, risk-free investments, banking, and insurance services to the poor is recommended.
Non-Equilibrium Zeldovich-Von Neumann-Doring Theory and Reactive Flow Modeling of Detonation
Energy Technology Data Exchange (ETDEWEB)
Tarver, C M; Forbes, J W; Urtiew, P A
2002-05-02
This paper discusses the Non-Equilibrium Zeldovich - von Neumann - Doring (NEZND) theory of self-sustaining detonation waves and the Ignition and Growth reactive flow model of shock initiation and detonation wave propagation in solid explosives. The NEZND theory identified the non-equilibrium excitation processes that precede and follow the exothermic decomposition of a large high explosive molecule into several small reaction product molecules. The thermal energy deposited by the leading shock wave must be distributed to the vibrational modes of the explosive molecule before chemical reactions can occur. The induction time for the onset of the initial endothermic reactions can be calculated using high pressure, high temperature transition state theory. Since the chemical energy is released well behind the leading shock front of a detonation wave, a physical mechanism is required for this chemical energy to reinforce the leading shock front and maintain its overall constant velocity. This mechanism is the amplification of pressure wavelets in the reaction zone by the process of de-excitation of the initially highly vibrationally excited reaction product molecules. This process leads to the development of the three-dimensional structure of detonation waves observed for all explosives. For practical predictions of shock initiation and detonation in hydrodynamic codes, phenomenological reactive flow models have been developed. The Ignition and Growth reactive flow model of shock initiation and detonation in solid explosives has been very successful in describing the overall flow measured by embedded gauges and laser interferometry. This reactive flow model uses pressure and compression dependent reaction rates, because time resolved experimental temperature data is not yet available. Since all chemical reaction rates are ultimately controlled by temperature, the next generation of reactive flow models will use temperature dependent reaction rates. Progress on a
Equilibrium and kinetic models for colloid release under transient solution chemistry conditions.
Bradford, Scott A; Torkzaban, Saeed; Leij, Feike; Simunek, Jiri
2015-10-01
We present continuum models to describe colloid release in the subsurface during transient physicochemical conditions. Our modeling approach relates the amount of colloid release to changes in the fraction of the solid surface area that contributes to retention. Equilibrium, kinetic, equilibrium and kinetic, and two-site kinetic models were developed to describe various rates of colloid release. These models were subsequently applied to experimental colloid release datasets to investigate the influence of variations in ionic strength (IS), pH, cation exchange, colloid size, and water velocity on release. Various combinations of equilibrium and/or kinetic release models were needed to describe the experimental data depending on the transient conditions and colloid type. Release of Escherichia coli D21g was promoted by a decrease in solution IS and an increase in pH, similar to expected trends for a reduction in the secondary minimum and nanoscale chemical heterogeneity. The retention and release of 20nm carboxyl modified latex nanoparticles (NPs) were demonstrated to be more sensitive to the presence of Ca(2+) than D21g. Specifically, retention of NPs was greater than D21g in the presence of 2mM CaCl2 solution, and release of NPs only occurred after exchange of Ca(2+) by Na(+) and then a reduction in the solution IS. These findings highlight the limitations of conventional interaction energy calculations to describe colloid retention and release, and point to the need to consider other interactions (e.g., Born, steric, and/or hydration forces) and/or nanoscale heterogeneity. Temporal changes in the water velocity did not have a large influence on the release of D21g for the examined conditions. This insensitivity was likely due to factors that reduce the applied hydrodynamic torque and/or increase the resisting adhesive torque; e.g., macroscopic roughness and grain-grain contacts. Our analysis and models improve our understanding and ability to describe the amounts
Energy Technology Data Exchange (ETDEWEB)
Ian Sue Wing
2006-04-18
The research supported by this award pursued three lines of inquiry: (1) The construction of dynamic general equilibrium models to simulate the accumulation and substitution of knowledge, which has resulted in the preparation and submission of several papers: (a) A submitted pedagogic paper which clarifies the structure and operation of computable general equilibrium (CGE) models (C.2), and a review article in press which develops a taxonomy for understanding the representation of technical change in economic and engineering models for climate policy analysis (B.3). (b) A paper which models knowledge directly as a homogeneous factor, and demonstrates that inter-sectoral reallocation of knowledge is the key margin of adjustment which enables induced technical change to lower the costs of climate policy (C.1). (c) An empirical paper which estimates the contribution of embodied knowledge to aggregate energy intensity in the U.S. (C.3), followed by a companion article which embeds these results within a CGE model to understand the degree to which autonomous energy efficiency improvement (AEEI) is attributable to technical change as opposed to sub-sectoral shifts in industrial composition (C.4) (d) Finally, ongoing theoretical work to characterize the precursors and implications of the response of innovation to emission limits (E.2). (2) Data development and simulation modeling to understand how the characteristics of discrete energy supply technologies determine their succession in response to emission limits when they are embedded within a general equilibrium framework. This work has produced two peer-reviewed articles which are currently in press (B.1 and B.2). (3) Empirical investigation of trade as an avenue for the transmission of technological change to developing countries, and its implications for leakage, which has resulted in an econometric study which is being revised for submission to a journal (E.1). As work commenced on this topic, the U.S. withdrawal
Equilibrium statistical mechanics
Jackson, E Atlee
2000-01-01
Ideal as an elementary introduction to equilibrium statistical mechanics, this volume covers both classical and quantum methodology for open and closed systems. Introductory chapters familiarize readers with probability and microscopic models of systems, while additional chapters describe the general derivation of the fundamental statistical mechanics relationships. The final chapter contains 16 sections, each dealing with a different application, ordered according to complexity, from classical through degenerate quantum statistical mechanics. Key features include an elementary introduction t
Chapwanya, Michael
2010-01-01
This is a computational study of gravity-driven fingering instabilities in unsaturated porous media. The governing equations and corresponding numerical scheme are based on the work of Nieber et al. [Ch. 23 in Soil Water Repellency, eds. C. J. Ritsema and L. W. Dekker, Elsevier, 2003] in which non-monotonic saturation profiles are obtained by supplementing the Richards equation with a non-equilibrium capillary pressure-saturation relationship, as well as including hysteretic effects. The first part of the study takes an extensive look at the sensitivity of the finger solutions to certain key parameters in the model such as capillary shape parameter, initial saturation, and capillary relaxation coefficient. The second part is a comparison to published experimental results that demonstrates the ability of the model to capture realistic fingering behaviour.
Energy Technology Data Exchange (ETDEWEB)
Yeh, G.T.; Salvage, K.M. [Pennsylvania State Univ., University Park, PA (United States). Dept. of Civil and Environmental Engineering; Gwo, J.P. [Oak Ridge National Lab., TN (United States); Zachara, J.M.; Szecsody, J.E. [Pacific Northwest National Lab., Richland, WA (United States)
1998-07-01
The computer program HYDROBIOGEOCHEM is a coupled model of HYDROlogic transport and BIOGEOCHEMical kinetic and/or equilibrium reactions in saturated/unsaturated media. HYDROBIOGEOCHEM iteratively solves the two-dimensional transport equations and the ordinary differential and algebraic equations of mixed biogeochemical reactions. The transport equations are solved for all aqueous chemical components and kinetically controlled aqueous species. HYDROBIOGEOCHEM is designed for generic application to reactive transport problems affected by both microbiological and geochemical reactions in subsurface media. Input to the program includes the geometry of the system, the spatial distribution of finite elements and nodes, the properties of the media, the potential chemical and microbial reactions, and the initial and boundary conditions. Output includes the spatial distribution of chemical and microbial concentrations as a function of time and space, and the chemical speciation at user-specified nodes.
Directory of Open Access Journals (Sweden)
Peng Yang
2013-02-01
Full Text Available With the constant changes of the market demand trends and modern information technology which greatly influence supply chain operation and management, postponement has been developed to be an important strategy in some of the supply chain processes. This paper studies the multi-period and multi-commodity flow supply chain network equilibrium problem with postponement strategy under a type of supply chain management pattern. Taking the influences of the relationship between orders and inventory management of supply chain into consideration, and employing variational inequality to establish multi-period equilibrium model at each level and network equilibrium model , this paper eventually works out the conditions to make the system achieve equilibrium, and also offers economic interpretation with concrete examples to verify them.
Including spatial data in nutrient balance modelling on dairy farms
van Leeuwen, Maricke; van Middelaar, Corina; Stoof, Cathelijne; Oenema, Jouke; Stoorvogel, Jetse; de Boer, Imke
2017-04-01
The Annual Nutrient Cycle Assessment (ANCA) calculates the nitrogen (N) and phosphorus (P) balance at a dairy farm, while taking into account the subsequent nutrient cycles of the herd, manure, soil and crop components. Since January 2016, Dutch dairy farmers are required to use ANCA in order to increase understanding of nutrient flows and to minimize nutrient losses to the environment. A nutrient balance calculates the difference between nutrient inputs and outputs. Nutrients enter the farm via purchased feed, fertilizers, deposition and fixation by legumes (nitrogen), and leave the farm via milk, livestock, manure, and roughages. A positive balance indicates to which extent N and/or P are lost to the environment via gaseous emissions (N), leaching, run-off and accumulation in soil. A negative balance indicates that N and/or P are depleted from soil. ANCA was designed to calculate average nutrient flows on farm level (for the herd, manure, soil and crop components). ANCA was not designed to perform calculations of nutrient flows at the field level, as it uses averaged nutrient inputs and outputs across all fields, and it does not include field specific soil characteristics. Land management decisions, however, such as the level of N and P application, are typically taken at the field level given the specific crop and soil characteristics. Therefore the information that ANCA provides is likely not sufficient to support farmers' decisions on land management to minimize nutrient losses to the environment. This is particularly a problem when land management and soils vary between fields. For an accurate estimate of nutrient flows in a given farming system that can be used to optimize land management, the spatial scale of nutrient inputs and outputs (and thus the effect of land management and soil variation) could be essential. Our aim was to determine the effect of the spatial scale of nutrient inputs and outputs on modelled nutrient flows and nutrient use efficiencies
Van Ende, Marie-Aline; Jung, In-Ho
2017-02-01
The ladle furnace (LF) is widely used in the secondary steelmaking process in particular for the de-sulfurization, alloying, and reheating of liquid steel prior to the casting process. The Effective Equilibrium Reaction Zone model using the FactSage macro processing code was applied to develop a kinetic LF process model. The slag/metal interactions, flux additions to slag, various metallic additions to steel, and arcing in the LF process were taken into account to describe the variations of chemistry and temperature of steel and slag. The LF operation data for several steel grades from different plants were accurately described using the present kinetic model.
Multi-component vapor-liquid equilibrium model for LES and application to ECN Spray A
Matheis, Jan
2016-01-01
We present and evaluate a detailed multi-species two-phase thermodynamic equilibrium model for large-eddy simulations (LES) of liquid-fuel injection and mixing at high pressure. The model can represent the coexistence of supercritical states and multi-component subcritical two-phase states. LES results for the transcritical Spray A of the Engine Combustion Network (ECN) are found to agree very well to available experimental data. We also address well-known numerical challenges of trans- and supercritical fluid mixing and compare a fully conservative formulation to a quasi conservative formulation of the governing equations. Our results prove physical and numerical consistency of both methods on fine grids and demonstrate the effects of energy conservation errors associated with the quasi conservative formulation on typical LES grids.
Harrison, D. E.; Holland, W. R.
1981-01-01
A mean vorticity budget analysis is presented of Holland's (1978) numerical ocean general circulation experiment. The stable budgets are compared with classical circulation theory to emphasize the ways in which the mesoscale motions of the model alter (or leave unaltered) classical vorticity balances. The basinwide meridional transports of vorticity by the mean flow and by the mesoscale flow in the mean are evaluated to establish the role(s) of the mesoscale in the larger scale equilibrium vorticity transports. The vorticity equation for this model fluid system is presented and the budget analysis method is described. Vorticity budgets over the selected regions and on a larger scale are given, and a summary of budget results is provided along with remarks about the utility of this type of analysis.
Entropy analysis on non-equilibrium two-phase flow models
Energy Technology Data Exchange (ETDEWEB)
Karwat, H.; Ruan, Y.Q. [Technische Universitaet Muenchen, Garching (Germany)
1995-09-01
A method of entropy analysis according to the second law of thermodynamics is proposed for the assessment of a class of practical non-equilibrium two-phase flow models. Entropy conditions are derived directly from a local instantaneous formulation for an arbitrary control volume of a structural two-phase fluid, which are finally expressed in terms of the averaged thermodynamic independent variables and their time derivatives as well as the boundary conditions for the volume. On the basis of a widely used thermal-hydraulic system code it is demonstrated with practical examples that entropy production rates in control volumes can be numerically quantified by using the data from the output data files. Entropy analysis using the proposed method is useful in identifying some potential problems in two-phase flow models and predictions as well as in studying the effects of some free parameters in closure relationships.
Model Data Fusion: developing Bayesian inversion to constrain equilibrium and mode structure
Hole, M J; Bertram, J; Svensson, J; Appel, L C; Blackwell, B D; Dewar, R L; Howard, J
2010-01-01
Recently, a new probabilistic "data fusion" framework based on Bayesian principles has been developed on JET and W7-AS. The Bayesian analysis framework folds in uncertainties and inter-dependencies in the diagnostic data and signal forward-models, together with prior knowledge of the state of the plasma, to yield predictions of internal magnetic structure. A feature of the framework, known as MINERVA (J. Svensson, A. Werner, Plasma Physics and Controlled Fusion 50, 085022, 2008), is the inference of magnetic flux surfaces without the use of a force balance model. We discuss results from a new project to develop Bayesian inversion tools that aim to (1) distinguish between competing equilibrium theories, which capture different physics, using the MAST spherical tokamak; and (2) test the predictions of MHD theory, particularly mode structure, using the H-1 Heliac.
Harrison, D. E.; Holland, W. R.
1981-01-01
A mean vorticity budget analysis is presented of Holland's (1978) numerical ocean general circulation experiment. The stable budgets are compared with classical circulation theory to emphasize the ways in which the mesoscale motions of the model alter (or leave unaltered) classical vorticity balances. The basinwide meridional transports of vorticity by the mean flow and by the mesoscale flow in the mean are evaluated to establish the role(s) of the mesoscale in the larger scale equilibrium vorticity transports. The vorticity equation for this model fluid system is presented and the budget analysis method is described. Vorticity budgets over the selected regions and on a larger scale are given, and a summary of budget results is provided along with remarks about the utility of this type of analysis.
Out-of-equilibrium mean-field dynamics of a model for wave-particle interaction
de Buyl, Pierre; Bachelard, Romain; De Ninno, Giovanni
2009-01-01
The out-of-equilibrium mean-field dynamics of a model for wave-particle interaction is investigated. Such a model can be regarded as a general formulation for all those applications where the complex interplay between particles and fields is known to be central, e.g., electrostatic instabilities in plasma physics, particle acceleration and free-electron lasers. The latter case is here assumed as a paradigmatic example. A transition separating different macroscopic regimes is numerically identified and interpreted by making use of the so-called violent relaxation theory. In this context, the transition is explained as a dynamical switch between two metastable regimes, and related to the change of nature of a stationary point of an entropic functional.
Golinelli, Olivier; Mallick, Kirone
2006-10-01
The asymmetric simple exclusion process (ASEP) plays the role of a paradigm in non-equilibrium statistical mechanics. We review exact results for the ASEP obtained by the Bethe ansatz and put emphasis on the algebraic properties of this model. The Bethe equations for the eigenvalues of the Markov matrix of the ASEP are derived from the algebraic Bethe ansatz. Using these equations we explain how to calculate the spectral gap of the model and how global spectral properties such as the existence of multiplets can be predicted. An extension of the Bethe ansatz leads to an analytic expression for the large deviation function of the current in the ASEP that satisfies the Gallavotti-Cohen relation. Finally, we describe some variants of the ASEP that are also solvable by the Bethe ansatz.
Energy Technology Data Exchange (ETDEWEB)
Golinelli, Olivier [Service de Physique Theorique, CEA Saclay, 91191 Gif-sur-Yvette Cedex (France); Mallick, Kirone [Service de Physique Theorique, CEA Saclay, 91191 Gif-sur-Yvette Cedex (France)
2006-10-13
The asymmetric simple exclusion process (ASEP) plays the role of a paradigm in non-equilibrium statistical mechanics. We review exact results for the ASEP obtained by the Bethe ansatz and put emphasis on the algebraic properties of this model. The Bethe equations for the eigenvalues of the Markov matrix of the ASEP are derived from the algebraic Bethe ansatz. Using these equations we explain how to calculate the spectral gap of the model and how global spectral properties such as the existence of multiplets can be predicted. An extension of the Bethe ansatz leads to an analytic expression for the large deviation function of the current in the ASEP that satisfies the Gallavotti-Cohen relation. Finally, we describe some variants of the ASEP that are also solvable by the Bethe ansatz.
de Koning, Maurice; Antonelli, Alex
2008-01-01
We present a model for the determination of the thermal equilibrium concentrations of Bjerrum defects, molecular point defects, and their aggregates in ice I(h). First, using a procedure which minimizes the free energy of an ice crystal with respect to the numbers of defect species, we derive a set of equations for the equilibrium concentrations of free Bjerrum and point defects, as well their complexes. Using density-functional-theory calculations, we then evaluate the binding energies of Bj...
Modelled glacier equilibrium line altitudes during the mid-Holocene in the southern mid-latitudes
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C. Bravo
2015-03-01
Full Text Available Glacier behaviour during the mid-Holocene (MH, 6000 year BP in the Southern Hemisphere provides observational data to constrain our understanding of the origin and propagation of palaeo-climatic signals. We examine the climatic forcing of glacier expansion in the MH by evaluating modelled glacier equilibrium line altitude (ELA and climate conditions during the MH compared with pre-industrial time (PI, year 1750 in the mid latitudes of the Southern Hemisphere, specifically in Patagonia and the South Island of New Zealand. Climate conditions for the MH are obtained from PMIP2 models simulations, which in turn force a simple glacier mass balance model to simulate changes in equilibrium-line altitude during this period. Climate conditions during the MH show significantly (p ≤ 0.05 colder temperatures in summer, autumn and winter, and significantly (p ≤ 0.05 warmer temperatures in spring. These changes are a consequence of insolation differences between the two periods. Precipitation does not show significant changes, but exhibits a temporal pattern with less precipitation from August to September and more precipitation from October to April during the MH. In response to these climatic changes, glaciers in both analysed regions have an ELA that is 15–33 m lower than PI during the MH. The main causes of this difference are the colder temperature during the MH, reinforcing previous results that mid-latitude glaciers are more sensitive to temperature change compared to precipitation changes. Differences in temperature have a dual effect on mass balance. First, during summer and early autumn less energy is available for melting. Second in late autumn and winter, lower temperatures cause more precipitation to fall as snow rather than rain, resulting in more accumulation and higher surface albedo. For these reasons, we postulate that the modelled ELA changes, although small, may help to explain larger glacier extents observed in the mid Holocene in
Institute of Scientific and Technical Information of China (English)
Xiaopeng Cui; Shouting Gao
2008-01-01
The effects of zonal perturbations of sea surface temperature (SST) on tropical equilibrium states are investigated based on a series of two-dimensional cloud-resolving simulations with imposed zero vertical velocity, constant zonal wind, and a zonal model domain of 768 km. Four experiments with zonal SST perturbations of wavenumbers 1 (Cl), 2 (C2), 4 (C3), and 8 (C4) are compared to a control experiment with zonally uniform SST (CO). The 40-day integrations show that the temperatures reach quasi-equilibrium states with distinct differences. Cl and C2 produce warmer equilibrium states whereas C3 and C4 generate colder equilibrium states than CO does. The heat budgets in the five experiments are analyzed. Compared to CO, less IR cooling over smaller clear-sky regions in Cl and more condensational heating in C2 are responsible for wanner equilibrium states. A reduced condensational heating leads to the cold equilibrium state in C3. The interaction between convective systems in C4 causes a decrease of condensational heating, which accounts for the cold equilibrium state.
Directory of Open Access Journals (Sweden)
Milad Haghani
2016-06-01
Further investigations with respect to the relative importance of STA model estimation (or equivalently, parameter calibration and model specification (or equivalently, error term formulation are also conducted. A paired combinatorial logit (PCL assignment model with an origin–destination-specific-parameter, along with a heuristic method of model estimation (calibration, is proposed. The proposed model cannot only accommodate the correlation between path utilities, but also accounts for the fact that travelling between different origin–destination (O–D pairs can correspond to different levels of stochasticity and choice randomness. Results suggest that the estimation of the stochastic user equilibrium (SUE models can affect the outcome of the flow prediction far more meaningfully than the complexity of the choice model (i.e., model specification.
Liquid-vapour equilibrium in the restricted primitive model for ionic liquids
Gillan, M. J.
We study the thermodynamic equilibrium between liquid and vapour for the restricted primitive model (charged hard spheres of equal diameters) of a two component ionic liquid. We point out that physical clustering of ions will have a crucial effect on this equilibrium. The calculations presented are based on the representation of the vapour as a mixture of clusters of different types, the interactions between clusters being neglected. The relative proportions of the different types are governed by the law of mass action. We show that neglect of interactions yields a lower bound to the true vapour pressure. The internal free energies of the clusters in the vapour are obtained from a combination of analytic and Monte Carlo calculations and the thermodynamic properties of the liquid phase are derived from Larsen's published Monte Carlo results. We present numerical results for the densities of different cluster types in the vapour phase, for the overall liquid and vapour densities and for the vapour pressure. A comparison with the predictions of the mean spherical approximation and of Larsen's empirical equation show that these yield vapour pressures which are far below our lower bound and are therefore erroneous. We point out that Larsen's equation implies a weak subsidiary critical point on the liquid branch of the coexistence curve, an effect which we suggest is spurious. Finally, we discuss the relation between our work and that of Stell, Wu and Larsen.
THERMAL NON-EQUILIBRIUM REVISITED: A HEATING MODEL FOR CORONAL LOOPS
Energy Technology Data Exchange (ETDEWEB)
Lionello, Roberto; Linker, Jon A.; Mikic, Zoran [Predictive Science, Inc., 9990 Mesa Rim Rd., Ste. 170, San Diego, CA 92121-2910 (United States); Winebarger, Amy R. [NASA Marshall Space Flight Center, ZP 13, Huntsville, AL 35812 (United States); Mok, Yung, E-mail: lionel@predsci.com, E-mail: linkerj@predsci.com, E-mail: mikicz@predsci.com, E-mail: amy.r.winebarger@nasa.gov, E-mail: ymok@uci.edu [Department of Physics and Astronomy, University of California, 4129 Reines Hall, Irvine, CA 92697 (United States)
2013-08-20
The location and frequency of events that heat the million-degree corona are still a matter of debate. One potential heating scenario is that the energy release is effectively steady and highly localized at the footpoints of coronal structures. Such an energy deposition drives thermal non-equilibrium solutions in the hydrodynamic equations in longer loops. This heating scenario was considered and discarded by Klimchuk et al. on the basis of their one-dimensional simulations as incapable of reproducing observational characteristics of loops. In this paper, we use three-dimensional simulations to generate synthetic emission images, from which we select and analyze six loops. The main differences between our model and that of Klimchuk et al. concern (1) dimensionality, (2) resolution, (3) geometrical properties of the loops, (4) heating function, and (5) radiative function. We find evidence, in this small set of simulated loops, that the evolution of the light curves, the variation of temperature along the loops, the density profile, and the absence of small-scale structures are compatible with the characteristics of observed loops. We conclude that quasi-steady footpoint heating that drives thermal non-equilibrium solutions cannot yet be ruled out as a viable heating scenario for EUV loops.
Energy Technology Data Exchange (ETDEWEB)
Serapinas, Petras, E-mail: serapinas@pfi.l [Institute of Theoretical Physics and Astronomy, Vilnius University, A. Gostauto 12, 01108 Vilnius (Lithuania); Salkauskas, Julius; Ezerinskis, Zilvinas; Acus, Arturas [Institute of Theoretical Physics and Astronomy, Vilnius University, A. Gostauto 12, 01108 Vilnius (Lithuania)
2010-01-15
Essentially higher ionization degree of small concentrations of elements in inductively coupled plasma in comparison to the ionization of pure elements is emphasized. This conclusion is used to determine the relative dependence of the sensitivity of the inductively coupled plasma mass spectrometer on the atomic mass. The possibility of evaluation of the ionization temperature and electron density from mass spectrometric signals is proposed. Temperatures about 7000 K and 8000 K were obtained from the ionization ratio dependences on ionization potentials. Electron densities of the order of magnitude 10{sup 15} cm{sup -3}, in excess to the local thermodynamic equilibrium values, follow from the application of the Saha equation to the measurement results and indicate the recombining character of the plasma in the mass spectrometer measurement region. Effects due to additional ionization from matrix were discussed. The effect is largest on minor abundant ionization state components. Matrix effect is restricted to some temperature interval, which depends on the whole matrix composition and the plasma state. The results show that the local thermodynamic equilibrium modeling, if adequately matching the sample composition, can be useful as a quantitative basis for both description of the plasma state and indication of the character of the nonequilibrium effects.
Testing a Dynamical Equilibrium Model of the Extraplanar Diffuse Ionized Gas in NGC 891
Boettcher, Erin; Gallagher, J S; Benjamin, Robert A
2016-01-01
The observed scale heights of extraplanar diffuse ionized gas (eDIG) layers exceed their thermal scale heights by a factor of a few in the Milky Way and other nearby edge-on disk galaxies. Here, we test a dynamical equilibrium model of the extraplanar diffuse ionized gas layer in NGC 891, where we ask whether the thermal, turbulent, magnetic field, and cosmic ray pressure gradients are sufficient to support the layer. In optical emission line spectroscopy from the SparsePak integral field unit on the WIYN 3.5-meter telescope, the H-alpha emission in position-velocity space suggests that the eDIG is found in a ring between galactocentric radii of R_min = 2 kpc. We find that the thermal (sigma_th = 11 km/s) and turbulent (sigma_turb = 25 km/s) velocity dispersions are insufficient to satisfy the hydrostatic equilibrium equation given an exponential electron scale height of h_z = 1.0 kpc. Using a literature analysis of radio continuum observations from the CHANG-ES survey, we demonstrate that the magnetic field ...
Energy Technology Data Exchange (ETDEWEB)
Charin, Rafael M. [Department of Chemical Engineering, Federal University of Parana (UFPR), Polytechnic Center (DTQ/ST/UFPR), Jardim das Americas, Curitiba 82530-990, PR (Brazil); Department of Food Engineering, URI - Campus de Erechim, Av. Sete de Setembro, 1621, Erechim 99700-000, RS (Brazil); Corazza, Marcos L.; Ndiaye, Papa M. [Department of Chemical Engineering, Federal University of Parana (UFPR), Polytechnic Center (DTQ/ST/UFPR), Jardim das Americas, Curitiba 82530-990, PR (Brazil); Rigo, Aline A.; Mazutti, Marcio A. [Department of Food Engineering, URI - Campus de Erechim, Av. Sete de Setembro, 1621, Erechim 99700-000, RS (Brazil); Vladimir Oliveira, J., E-mail: vladimir@uricer.edu.b [Department of Food Engineering, URI - Campus de Erechim, Av. Sete de Setembro, 1621, Erechim 99700-000, RS (Brazil)
2011-03-15
Reported in this work are phase equilibrium data at high pressures for the binary and ternary systems formed by {l_brace}propane + N,N-dimethylformamide (DMF) + methanol{r_brace}. Phase equilibrium measurements were performed in a high-pressure, variable-volume view cell, following the static synthetic method for obtaining the experimental bubble and dew points transition data over the temperature range of (363 to 393) K, pressures up to 11.5 MPa and overall mole fraction of the lighter component varying from 0.1 to 0.995. For the systems investigated, vapour-liquid (VLE), liquid-liquid (LLE) and vapour-liquid-liquid (VLLE) phase transitions were visually recorded. Results show that the systems investigated present UCST (upper critical solution temperature) phase transition curves with an UCEP (upper critical end point) at a temperature higher than the propane critical temperature. The experimental data were modelled using the Peng-Robinson equation of state with the Wong-Sandler and the classical quadratic mixing rules, affording a satisfactory representation of the experimental data.
A Discrete Velocity Traffic Kinetic Model Including Desired Speed
Directory of Open Access Journals (Sweden)
Shoufeng Lu
2013-05-01
Full Text Available We introduce the desired speed variable into the table of games and formulate a new table of games and the corresponding discrete traffic kinetic model. We use the hybrid programming technique of VB and MATLAB to develop the program. Lastly, we compared the proposed model result and the detector data. The results show that the proposed model can describe the traffic flow evolution.
Semi-holographic model including the radiation component
del Campo, Sergio; Magaña, Juan; Villanueva, J R
2014-01-01
In this letter we study the semi holographic model which corresponds to the radiative version of the model proposed by Zhang et al. (Phys. Lett. B 694 (2010), 177) and revisited by C\\'ardenas et al. (Mon. Not. Roy. Astron. Soc. 438 (2014), 3603). This inclusion makes the model more realistic, so allows us to test it with current observational data and then answer if the inconsistency reported by C\\'ardenas et al. is relaxed.
A Fault Evolution Model Including the Rupture Dynamic Simulation
Wu, Y.; Chen, X.
2011-12-01
We perform a preliminary numerical simulation of seismicity and stress evolution along a strike-slip fault in a 3D elastic half space. Following work of Ben-Zion (1996), the fault geometry is devised as a vertical plane which is about 70 km long and 17 km wide, comparable to the size of San Andreas Fault around Parkfield. The loading mechanism is described by "backslip" method. The fault failure is governed by a static/kinetic friction law, and induced stress transfer is calculated with Okada's static solution. In order to track the rupture propagation in detail, we allow induced stress to propagate through the medium at the shear wave velocity by introducing a distance-dependent time delay to responses to stress changes. Current simulation indicates small to moderate earthquakes following the Gutenberg-Richter law and quasi-periodical characteristic large earthquakes, which are consistent with previous work by others. Next we will consider introducing a more realistic friction law, namely, the laboratory-derived rate- and state- dependent law, which can simulate more realistic and complicated sliding behavior such as the stable and unstable slip, the aseismic sliding and the slip nucleation process. In addition, the long duration of aftershocks is expected to be reproduced due to this time-dependent friction law, which is not available in current seismicity simulation. The other difference from previous work is that we are trying to include the dynamic ruptures in this study. Most previous study on seismicity simulation is based on the static solution when dealing with failure induced stress changes. However, studies of numerical simulation of rupture dynamics have revealed lots of important details which are missing in the quasi-static/quasi- dynamic simulation. For example, dynamic simulations indicate that the slip on the ground surface becomes larger if the dynamic rupture process reaches the free surface. The concentration of stress on the propagating crack
Evacuation modeling including traveler information and compliance behavior
Pel, A.J.; Hoogendoorn, S.P.; Bliemer, M.C.J.
2010-01-01
Traffic simulation models are often used to support decisions when planning an evacuation. Scenario analyses based on these models then typically focus on traffic dynamics and the effect of traffic control measures in order to locate possible bottlenecks and predict evacuation times. A clear approac
Directory of Open Access Journals (Sweden)
Meirui Zhong
2014-01-01
Full Text Available This paper combines intergenerational equity equilibrium and social preferences equilibrium with Cournot equilibrium solving the technological problem of intergenerational equity and strategic value compensation confirmation, achieving the effective combination between sustainable development concept and value evaluation, thinking and expanding the theoretical framework for the lack of pricing power of mineral resources. The conclusion of the theoretical model and the numerical simulation shows that intergenerational equity equilibrium and social preferences equilibrium enhance international trade market power of preponderant metal mineral resources owing to the production of intergenerational equity compensation value and strategic value. However, the impact exerted on Cournot market power by social preferences is inconsistent: that is, changes of altruistic Cournot equilibrium and reciprocal inequity Cournot equilibrium are consistent, while inequity aversion Cournot equilibrium has the characteristic of loss aversion, namely, under the consideration of inequity aversion Cournot competition, Counot-Nash equilibrium transforms monotonically with sympathy and jealousy of inequity aversion.
Global atmospheric model for mercury including oxidation by bromine atoms
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C. D. Holmes
2010-12-01
Full Text Available Global models of atmospheric mercury generally assume that gas-phase OH and ozone are the main oxidants converting Hg^{0} to Hg^{II} and thus driving mercury deposition to ecosystems. However, thermodynamic considerations argue against the importance of these reactions. We demonstrate here the viability of atomic bromine (Br as an alternative Hg^{0} oxidant. We conduct a global 3-D simulation with the GEOS-Chem model assuming gas-phase Br to be the sole Hg^{0} oxidant (Hg + Br model and compare to the previous version of the model with OH and ozone as the sole oxidants (Hg + OH/O_{3} model. We specify global 3-D Br concentration fields based on our best understanding of tropospheric and stratospheric Br chemistry. In both the Hg + Br and Hg + OH/O_{3} models, we add an aqueous photochemical reduction of Hg^{II} in cloud to impose a tropospheric lifetime for mercury of 6.5 months against deposition, as needed to reconcile observed total gaseous mercury (TGM concentrations with current estimates of anthropogenic emissions. This added reduction would not be necessary in the Hg + Br model if we adjusted the Br oxidation kinetics downward within their range of uncertainty. We find that the Hg + Br and Hg + OH/O_{3} models are equally capable of reproducing the spatial distribution of TGM and its seasonal cycle at northern mid-latitudes. The Hg + Br model shows a steeper decline of TGM concentrations from the tropics to southern mid-latitudes. Only the Hg + Br model can reproduce the springtime depletion and summer rebound of TGM observed at polar sites; the snowpack component of GEOS-Chem suggests that 40% of Hg^{II} deposited to snow in the Arctic is transferred to the ocean and land reservoirs, amounting to a net deposition flux to the Arctic of 60 Mg a^{−1}. Summertime events of depleted Hg^{0} at Antarctic sites due to subsidence are much better simulated by
Heterogeneous out-of-equilibrium nonlinear q -voter model with zealotry
Mellor, Andrew; Mobilia, Mauro; Zia, R. K. P.
2017-01-01
We study the dynamics of the out-of-equilibrium nonlinear q -voter model with two types of susceptible voters and zealots, introduced in Mellor et al. [Europhys. Lett. 113, 48001 (2016), 10.1209/0295-5075/113/48001]. In this model, each individual supports one of two parties and is either a susceptible voter of type q1 or q2, or is an inflexible zealot. At each time step, a qi-susceptible voter (i =1 ,2 ) consults a group of qi neighbors and adopts their opinion if all group members agree, while zealots are inflexible and never change their opinion. This model violates detailed balance whenever q1≠q2 and is characterized by two distinct regimes of low and high density of zealotry. Here, by combining analytical and numerical methods, we investigate the nonequilibrium stationary state of the system in terms of its probability distribution, nonvanishing currents, and unequal-time two-point correlation functions. We also study the switching time properties of the model by exploiting an approximate mapping onto the model of Mobilia [Phys. Rev. E 92, 012803 (2015), 10.1103/PhysRevE.92.012803] that satisfies the detailed balance, and we outline some properties of the model near criticality.
Chemical equilibrium modeling of organic acids, pH, aluminum, and iron in Swedish surface waters.
Sjöstedt, Carin S; Gustafsson, Jon Petter; Köhler, Stephan J
2010-11-15
A consistent chemical equilibrium model that calculates pH from charge balance constraints and aluminum and iron speciation in the presence of natural organic matter is presented. The model requires input data for total aluminum, iron, organic carbon, fluoride, sulfate, and charge balance ANC. The model is calibrated to pH measurements (n = 322) by adjusting the fraction of active organic matter only, which results in an error of pH prediction on average below 0.2 pH units. The small systematic discrepancy between the analytical results for the monomeric aluminum fractionation and the model results is corrected for separately for two different fractionation techniques (n = 499) and validated on a large number (n = 3419) of geographically widely spread samples all over Sweden. The resulting average error for inorganic monomeric aluminum is around 1 µM. In its present form the model is the first internally consistent modeling approach for Sweden and may now be used as a tool for environmental quality management. Soil gibbsite with a log *Ks of 8.29 at 25°C together with a pH dependent loading function that uses molar Al/C ratios describes the amount of aluminum in solution in the presence of organic matter if the pH is roughly above 6.0.
Lemon, C. L.; Crabtree, C. E.; Chen, M.; Guild, T. B.
2015-12-01
Modeling the progression of the magnetotail configuration during a substorm growth phase is challenging because the current sheet becomes very thin, and is difficult to resolve while keeping the problem computationally tractable. Magnetohydrodynamics (MHD) models have dealt with this problem in various ways, and many claim to be driven by physical rather than numerical considerations. The Rice Convection Model-Equilibrium (RCM-E) is not an MHD model, and has advantages and disadvantages compared to MHD. The notable advantages are the characterization of the full energy distribution of the plasma (including the associated gradient/curvature drift), as well as its generally more comprehensive treatment of the electrodynamics of magnetosphere-ionosphere coupling. The disadvantages include the bounce-averaging of plasma drift, which limits the domain to closed field lines, and the assumption of slow flow relative to the Alfvén speed. The RCM-E has been used in the past to model a substorm growth phase, but its assumptions do not allow it to properly treat the onset mechanism or the formation of x-lines. It can simulate the approach to onset, but is limited by its ability to resolve the thinning current sheet. In this presentation, we present advances in the technique used to calculate the self-consistent magnetic field, which allows us to resolve thinner current sheets than were previously possible. We combine this with a generalized ballooning mode analysis of specific flux tubes in order to assess the stability of the magnetotail to substorm onset.
Pilot Wave model that includes creation and annihilation of particles
Sverdlov, Roman
2010-01-01
The purpose of this paper is to come up with a Pilot Wave model of quantum field theory that incorporates particle creation and annihilation without sacrificing determinism. This has been previously attempted in an article by the same author titled "Incorporating particle creation and annihilation in Pilot Wave model", in a much less satisfactory way. In this paper I would like to "clean up" some of the things. In particular, I would like to get rid of a very unnatural concept of "visibility" of particles, which makes the model much simpler. On the other hand, I would like to add a mechanism for decoherence, which was absent in the previous version.
Global atmospheric model for mercury including oxidation by bromine atoms
Directory of Open Access Journals (Sweden)
C. D. Holmes
2010-08-01
Full Text Available Global models of atmospheric mercury generally assume that OH and ozone are the main oxidants converting Hg^{0} to Hg^{II} and thus driving mercury deposition to ecosystems. However, thermodynamic considerations argue against the importance of these reactions. We demonstrate here the viability of atomic bromine (Br as an alternative Hg^{0} oxidant. We conduct a global 3-D simulation with the GEOS-Chem model assuming Br to be the sole Hg^{0} oxidant (Hg + Br model and compare to the previous version of the model with OH and ozone as the sole oxidants (Hg + OH/O_{3} model. We specify global 3-D Br concentration fields based on our best understanding of tropospheric and stratospheric Br chemistry. In both the Hg + Br and Hg + OH/O_{3} models, we add an aqueous photochemical reduction of Hg^{II} in cloud to impose a tropospheric lifetime for mercury of 6.5 months against deposition, as needed to reconcile observed total gaseous mercury (TGM concentrations with current estimates of anthropogenic emissions. This added reduction would not be necessary in the Hg + Br model if we adjusted the Br oxidation kinetics downward within their range of uncertainty. We find that the Hg + Br and Hg + OH/O_{3} models are equally capable of reproducing the spatial distribution of TGM and its seasonal cycle at northern mid-latitudes. The Hg + Br model shows a steeper decline of TGM concentrations from the tropics to southern mid-latitudes. Only the Hg + Br model can reproduce the springtime depletion and summer rebound of TGM observed at polar sites; the snowpack component of GEOS-Chem suggests that 40% of Hg^{II} deposited to snow in the Arctic is transferred to the ocean and land reservoirs, amounting to a net deposition flux of 60 Mg a^{−1}. Summertime events of depleted Hg^{0} at Antarctic sites due to subsidence are much better simulated by the Hg + Br model. Model
An Intracellular Calcium Oscillations Model Including Mitochondrial Calcium Cycling
Institute of Scientific and Technical Information of China (English)
SHI Xiao-Min; LIU Zeng-Rong
2005-01-01
@@ Calcium is a ubiquitous second messenger. Mitochondria contributes significantly to intracellular Ca2+ dynamics.The experiment of Kaftan et al. [J. Biol. Chem. 275(2000) 25465] demonstrated that inhibiting mitochondrial Ca2+ uptake can reduce the frequency of cytosolic Ca2+ concentration oscillations of gonadotropes. By considering the mitochondrial Ca2+ cycling we develop a three-variable model of intracellular Ca2+ oscillations based on the models of Atri et al. [Biophys. J. 65 (1993) 1727] and Falcke et al. [Biophys. J. 77 (1999) 37]. The model reproduces the fact that mitochondrial Ca2+ cycling increases the frequency of cytosolic Ca2+ oscillations, which accords with Kaftan's results. Moreover the model predicts that when the mitochondria overload with Ca2+, the cytosolic Ca2+ oscillations vanish, which may trigger apoptosis.
An alternative order-parameter for non-equilibrium generalized spin models on honeycomb lattices
Sastre, Francisco; Henkel, Malte
2016-04-01
An alternative definition for the order-parameter is proposed, for a family of non-equilibrium spin models with up-down symmetry on honeycomb lattices, and which depends on two parameters. In contrast to the usual definition, our proposal takes into account that each site of the lattice can be associated with a local temperature which depends on the local environment of each site. Using the generalised voter motel as a test case, we analyse the phase diagram and the critical exponents in the stationary state and compare the results of the standard order-parameter with the ones following from our new proposal, on the honeycomb lattice. The stationary phase transition is in the Ising universality class. Finite-size corrections are also studied and the Wegner exponent is estimated as ω =1.06(9).
A non-equilibrium thermodynamic model for tumor extracellular matrix with enzymatic degradation
Xue, Shi-Lei; Li, Bo; Feng, Xi-Qiao; Gao, Huajian
2017-07-01
The extracellular matrix (ECM) of a solid tumor not only affords scaffolding to support tumor architecture and integrity but also plays an essential role in tumor growth, invasion, metastasis, and therapeutics. In this paper, a non-equilibrium thermodynamic theory is established to study the chemo-mechanical behaviors of tumor ECM, which is modeled as a poroelastic polyelectrolyte consisting of a collagen network and proteoglycans. By using the principle of maximum energy dissipation rate, we deduce a set of governing equations for drug transport and mechanosensitive enzymatic degradation in ECM. The results reveal that osmosis is primarily responsible for the compression resistance of ECM. It is suggested that a well-designed ECM degradation can effectively modify the tumor microenvironment for improved efficiency of cancer therapy. The theoretical predictions show a good agreement with relevant experimental observations. This study aimed to deepen our understanding of tumor ECM may be conducive to novel anticancer strategies.
Impacts of integration of Brazil with the European Union through a general equilibrium model
Directory of Open Access Journals (Sweden)
Ezequiel Insaurriaga Megiato
2016-01-01
Full Text Available This study analyses the bilateral trade between Brazil and the European Union (EU in the period 2002–2012, examining the trade opportunities based on a full integration process. It employs a computable general equilibrium model from the Global Trade Analysis Project (GTAP, aiming at identifying the sectors that would benefit most from the agreement, according to their technological intensity. The results show that Brazil benefits most from the agreement in terms of welfare and would also increase the country's exports of primary products. However, it would cause a decrease in production and exports of products with higher technological intensity, increasing the country's imports from the EU, in line with their comparative advantages.
Thermal-hydraulic analysis of the HL-2M divertor using an homogeneous equilibrium model
Lu, Yong; Cai, Lijun; Liu, Yuxiang; Liu, Jian; Yuan, Yinglong; Zheng, Guoyao; Liu, Dequan
2017-09-01
The heat flux of the HL-2M divertor would reach 10 MW m-2 or more at the local area when the device operates at high parameters. Subcooled boiling could occur at high thermal load, which would be simulated based on the homogeneous equilibrium model. The results show that the current design of the HL-2M divertor could withstand the local heat flux 10 MW m-2 at a plasma pulse duration of 5 s, inlet coolant pressure of 1.5 MPa and flow velocity of 4 m s-1. The pulse duration that the HL-2M divertor could withstand is closely related to the coolant velocity. In addition, at the time of 2 min after plasma discharge, the flow velocity decreased from 4 m s-1 to 1 m s-1, and the divertor could also be cooled to the initial temperature before the next plasma discharge commences.
Equilibrium dynamical correlations in the Toda chain and other integrable models
Kundu, Aritra; Dhar, Abhishek
2016-12-01
We investigate the form of equilibrium spatiotemporal correlation functions of conserved quantities in the Toda lattice and in other integrable models. From numerical simulations we find that the correlations satisfy ballistic scaling with a remarkable collapse of data from different times. We examine special limiting choices of parameter values, for which the Toda lattice tends to either the harmonic chain or the equal mass hard-particle gas. In both these limiting cases, one can obtain the correlations exactly and we find excellent agreement with the direct Toda simulation results. We also discuss a transformation to "normal mode" variables, as commonly done in hydrodynamic theory of nonintegrable systems, and find that this is useful, to some extent, even for the integrable system. The striking differences between the Toda chain and a truncated version, expected to be nonintegrable, are pointed out.
Equilibrium dynamical correlations in the Toda chain and other integrable models
Kundu, Aritra
2016-01-01
We investigate the form of equilibrium spatio-temporal correlation functions of conserved quantities, and of energy transport in the Toda lattice and in other integrable models. From numerical simulations we find that the correlations satisfy ballistic scaling with a remarkable collapse of data from different times. We examine special limiting choices of parameter values, for which the Toda lattice tends to either the harmonic chain or the equal mass hard-particle gas. In both these limiting cases, one can obtain the correlations exactly and we find excellent agreement with the direct Toda simulation results. We also discuss a transformation to "normal mode" variables, as commonly done in hydrodynamic theory of non-integrable systems, and find that this is useful, to some extent, even for the integrable system.
Directory of Open Access Journals (Sweden)
R. Rodrigues
Full Text Available Abstract Coal and biomass are energy sources with great potential for use in Brazil. Coal-biomass co-gasification enables the combination of the positive characteristics of each fuel, besides leading to a cleaner use of coal. The present study evaluates the potential of co-gasification of binary coal-biomass blends using sources widely available in Brazil. This analysis employs computational simulations using a reliable thermodynamic equilibrium model. Favorable operational conditions at high temperatures are determined in order to obtain gaseous products suitable for energy cogeneration and chemical synthesis. This study shows that blends with biomass ratios of 5% and equivalence ratios ≤ 0.3 lead to high cold gas efficiencies. Suitable gaseous products for chemical synthesis were identified at biomass ratios ≤ 35% and moisture contents ≥ 40%. Formation of undesirable nitrogen and sulfur compounds was also analyzed.
Santra, Dhiman; Joarder, Rajib; Sarkar, Mitali
2014-10-13
The cooperative influence of operational variables for fluoride adsorption on cerium loaded cellulose nanocomposite bead (CCNB) was assessed using Taguchi design tool. The percentage contribution of each operational variable was determined. The solution pH, with a maximum contribution of 80.78%, indicates its highest influence on the response, the adsorption percent of fluoride. The quality and validity of the experimental design were assessed from ANOVA and subsequently by the confirmation experiment. The equilibrium adsorption data showed that the Temkin isotherm is the most suited one compared to the Langmuir and Freundlich model. It is found that almost 90% adsorbed fluoride can be eluted with 0.01 (N) NaOH and the regenerated bead can successively be reused for at least three times. Copyright © 2014 Elsevier Ltd. All rights reserved.
Large deviation statistics of non-equilibrium fluctuations in a sheared model-fluid
Dolai, Pritha; Simha, Aditi
2016-08-01
We analyse the statistics of the shear stress in a one dimensional model fluid, that exhibits a rich phase behaviour akin to real complex fluids under shear. We show that the energy flux satisfies the Gallavotti-Cohen FT across all phases in the system. The theorem allows us to define an effective temperature which deviates considerably from the equilibrium temperature as the noise in the system increases. This deviation is negligible when the system size is small. The dependence of the effective temperature on the strain rate is phase-dependent. It doesn’t vary much at the phase boundaries. The effective temperature can also be determined from the large deviation function of the energy flux. The local strain rate statistics obeys the large deviation principle and satisfies a fluctuation relation. It does not exhibit a distinct kink near zero strain rate because of inertia of the rotors in our system.
Shogin, Dmitry
2015-01-01
We test the physical relevance of the full and truncated versions of the Israel-Stewart theory of irreversible thermodynamics in a cosmological setting. Using a dynamical systems method, we determine the asymptotic future of plane symmetric Bianchi type I spacetimes filled with a viscous {\\gamma}-fluid, keeping track of the magnitude of relative dissipative fluxes, which determines the applicability of the Israel-Stewart theory. We consider the situations when the dissipative mechanisms of shear and bulk viscosity are involved separately and simultaneously. Also, we apply two different temperature models in the full version of the theory in order to compare the results. We demonstrate that the only case when the fluid asymptotically approaches local equilibrium, and the underlying assumptions of the IS theory are therefore not violated, is that of a dissipative fluid with vanishing bulk viscosity. The truncated Israel-Stewart equations for shear viscosity are found to produce solutions which manifest patholog...
Institute of Scientific and Technical Information of China (English)
XUE Rong-shu; LI Yan-jiao; WANG Xiao-qing; TAN Shi-yu; WEI Shun-an
2007-01-01
Quantitative description of vapor-liquid equilibrium is very useful for designing separation processes. In this study, we combined the Peng-Robinson equation and the Huron-Vidal-Orbey-Sandler mixing rule into a modified UNIFAC model for the improvement of predicting vapor-liquid equilibria. The predictions of vapor-liquid equilibria for 62 systems including alcoholalkane, alcohol-benzene, and amine-water systems demonstrate that the revised parameters remarkably improve the prediction accuracy for many systems. Especially for amine-water system, the mean deviation of components decreases from 0.094 to 0.021, and the mean deviation of pressure from 22.45% to 4.41%.
Duchemin, Ivan; Jacquemin, Denis; Blase, Xavier
2016-04-28
We have implemented the polarizable continuum model within the framework of the many-body Green's function GW formalism for the calculation of electron addition and removal energies in solution. The present formalism includes both ground-state and non-equilibrium polarization effects. In addition, the polarization energies are state-specific, allowing to obtain the bath-induced renormalisation energy of all occupied and virtual energy levels. Our implementation is validated by comparisons with ΔSCF calculations performed at both the density functional theory and coupled-cluster single and double levels for solvated nucleobases. The present study opens the way to GW and Bethe-Salpeter calculations in disordered condensed phases of interest in organic optoelectronics, wet chemistry, and biology.
Lindner, Manfred
2007-01-01
Boltzmann equations are often used to describe the non-equilibrium time-evolution of many-body systems in particle physics. Prominent examples are the computation of the baryon asymmetry of the universe and the evolution of the quark-gluon plasma after a relativistic heavy ion collision. However, Boltzmann equations are only a classical approximation of the quantum thermalization process, which is described by so-called Kadanoff-Baym equations. This raises the question how reliable Boltzmann equations are as approximations to the complete Kadanoff-Baym equations. Therefore, we present in this article a detailed comparison of Boltzmann and Kadanoff-Baym equations in the framework of a chirally invariant Yukawa-type quantum field theory including fermions and scalars. The obtained numerical results reveal significant differences between both types of equations. Apart from quantitative differences, on a qualitative level the late-time universality respected by Kadanoff-Baym equations is severely restricted in th...
Rupesh, Shanmughom; Muraleedharan, Chandrasekharan; Arun, Palatel
2014-01-01
This work investigates the potential of coconut shell for air-steam gasification using thermodynamic equilibrium model. A thermodynamic equilibrium model considering tar and realistic char conversion was developed using MATLAB software to predict the product gas composition. After comparing it with experimental results the prediction capability of the model is enhanced by multiplying equilibrium constants with suitable coefficients. The modified model is used to study the effect of key process parameters like temperature, steam to biomass ratio, and equivalence ratio on product gas yield, composition, and heating value of syngas along with gasification efficiency. For a steam to biomass ratio of unity, the maximum mole fraction of hydrogen in the product gas is found to be 36.14% with a lower heating value of 7.49 MJ/Nm(3) at a gasification temperature of 1500 K and equivalence ratio of 0.15.
Rupesh, Shanmughom; Muraleedharan, Chandrasekharan; Arun, Palatel
2014-01-01
This work investigates the potential of coconut shell for air-steam gasification using thermodynamic equilibrium model. A thermodynamic equilibrium model considering tar and realistic char conversion was developed using MATLAB software to predict the product gas composition. After comparing it with experimental results the prediction capability of the model is enhanced by multiplying equilibrium constants with suitable coefficients. The modified model is used to study the effect of key process parameters like temperature, steam to biomass ratio, and equivalence ratio on product gas yield, composition, and heating value of syngas along with gasification efficiency. For a steam to biomass ratio of unity, the maximum mole fraction of hydrogen in the product gas is found to be 36.14% with a lower heating value of 7.49 MJ/Nm3 at a gasification temperature of 1500 K and equivalence ratio of 0.15. PMID:27433487
Continuum modeling and limit equilibrium analysis of slope movement due to rainfall infiltration
Borja, Ronaldo; White, Joshua; Wu, Wei
2010-05-01
Hydrologically-driven landslides and debris flows are highly destructive events that threaten lives and critical infrastructure worldwide. Despite decades of extensive slope stability model development, the fundamental controls connecting the hydrologic and geotechnical processes that trigger slope failure are not well quantified. We use a fully coupled, physics-based finite element model to address this shortcoming. We develop and test a 3D continuum slope-deformation model that couples solid-deformation with fluid-flow processes in variably saturated soils, and assess the capability of the coupled model to predict stresses and deformation necessary to trigger slope failure. We then compare the continuum model with traditional limit equilibrium solutions based on the modified Bishop method of slices to assess the stability of the slope as a function of rainfall infiltration using a scalar stability indicator called factor of safety. For this assessment, we use extensive measurements from a densely instrumented mountain slope (The Coos Bay Experimental Catchment) where a large, rainfall-triggered slope failure occurred. The use of sophisticated, fully coupled numerical simulations combined with comprehensive field-measurements provides an unprecedented opportunity to advance the state of understanding of landslide failure processes and effective mitigation measures.
Directory of Open Access Journals (Sweden)
Rolando Barrera
2014-01-01
Full Text Available The production of synthetic or substitute natural gas (SNG from coal is a process of interest in Colombia where the reserves-to-production ratio (R/P for natural gas is expected to be between 7 and 10 years, while the R/P for coal is forecasted to be around 90 years. In this work, the process to produce SNG by means of coal-entrained flow gasifiers is modeled under thermochemical equilibrium with the Gibbs free energy approach. The model was developed using a complete and comprehensive Aspen Plus model. Two typical technologies used in entrained flow gasifiers such as coal dry and coal slurry are modeled and simulated. Emphasis is put on interactions between the fuel feeding technology and selected energy output parameters of coal-SNG process, that is, energy efficiencies, power, and SNG quality. It was found that coal rank does not significantly affect energy indicators such as cold gas, process, and global efficiencies. However, feeding technology clearly has an effect on the process due to the gasifying agent. Simulations results are compared against available technical data with good accuracy. Thus, the proposed model is considered as a versatile and useful computational tool to study and optimize the coal to SNG process.
Energy Technology Data Exchange (ETDEWEB)
Felmy, A.R.
1990-04-01
This document is a user's manual and technical reference for the computerized chemical equilibrium model GMIN. GMIN calculates the chemical composition of systems composed of pure solid phases, solid-solution phases, gas phases, adsorbed phases, and the aqueous phase. In the aqueous phase model, the excess solution free energy is modeled by using the equations developed by PITZER and his coworkers, which are valid to high ionic strengths. The Davies equation can also be used. Activity coefficients for nonideal soild-solution phases are calculated using parameters of polynomial expansion in mole fraction of the excess free energy of mixing. The free energy of adsorbed phase species is described by the triple-layer site-binding model. The mathematical algorithm incorporated into GMIN is based upon a constrained minimization of the Gibbs free energy. This algorithm is numerically stable and reliably converges to a free energy minimum. The data base for GMIN contains all standard chemical potentials and Pitzer ion-interaction parameters necessary to model the system Na-K-Ca-Mg-H-Cl-SO{sub 4}-CO{sub 2}-B(OH){sub 4}-H{sub 2}0 at 25{degrees}C.
Computable General Equilibrium Model Fiscal Year 2013 Capability Development Report - April 2014
Energy Technology Data Exchange (ETDEWEB)
Edwards, Brian Keith [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). National Infrastructure Simulation and Analysis Center (NISAC); Rivera, Michael K. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). National Infrastructure Simulation and Analysis Center (NISAC); Boero, Riccardo [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). National Infrastructure Simulation and Analysis Center (NISAC)
2014-04-01
This report documents progress made on continued developments of the National Infrastructure Simulation and Analysis Center (NISAC) Computable General Equilibrium Model (NCGEM), developed in fiscal year 2012. In fiscal year 2013, NISAC the treatment of the labor market and tests performed with the model to examine the properties of the solutions computed by the model. To examine these, developers conducted a series of 20 simulations for 20 U.S. States. Each of these simulations compared an economic baseline simulation with an alternative simulation that assumed a 20-percent reduction in overall factor productivity in the manufacturing industries of each State. Differences in the simulation results between the baseline and alternative simulations capture the economic impact of the reduction in factor productivity. While not every State is affected in precisely the same way, the reduction in manufacturing industry productivity negatively affects the manufacturing industries in each State to an extent proportional to the reduction in overall factor productivity. Moreover, overall economic activity decreases when manufacturing sector productivity is reduced. Developers ran two additional simulations: (1) a version of the model for the State of Michigan, with manufacturing divided into two sub-industries (automobile and other vehicle manufacturing as one sub-industry and the rest of manufacturing as the other subindustry); and (2) a version of the model for the United States, divided into 30 industries. NISAC conducted these simulations to illustrate the flexibility of industry definitions in NCGEM and to examine the simulation properties of in more detail.
Equilibrium-eulerian les model for turbulent poly-dispersed particle-laden flow
Icardi, Matteo
2013-04-01
An efficient Eulerian method for poly-dispersed particles in turbulent flows is implemented, verified and validated for a channel flow. The approach couples a mixture model with a quadrature-based moment method for the particle size distribution in a LES framework, augmented by an approximate deconvolution method to reconstructs the unfiltered velocity. The particle velocity conditioned on particle size is calculated with an equilibrium model, valid for low Stokes numbers. A population balance equation is solved with the direct quadrature method of moments, that efficiently represents the continuous particle size distribution. In this first study particulate processes are not considered and the capability of the model to properly describe particle transport is investigated for a turbulent channel flow. First, single-phase LES are validated through comparison with DNS. Then predictions for the two-phase system, with particles characterised by Stokes numbers ranging from 0.2 to 5, are compared with Lagrangian DNS in terms of particle velocity and accumulation at the walls. Since this phenomenon (turbophoresis) is driven by turbulent fluctuations and depends strongly on the particle Stokes number, the approximation of the particle size distribution, the choice of the sub-grid scale model and the use of an approximate deconvolution method are important to obtain good results. Our method can be considered as a fast and efficient alternative to classical Lagrangian methods or Eulerian multi-fluid models in which poly-dispersity is usually neglected.
Model uncertainties of local-thermodynamic-equilibrium K-shell spectroscopy
Nagayama, T.; Bailey, J. E.; Mancini, R. C.; Iglesias, C. A.; Hansen, S. B.; Blancard, C.; Chung, H. K.; Colgan, J.; Cosse, Ph.; Faussurier, G.; Florido, R.; Fontes, C. J.; Gilleron, F.; Golovkin, I. E.; Kilcrease, D. P.; Loisel, G.; MacFarlane, J. J.; Pain, J.-C.; Rochau, G. A.; Sherrill, M. E.; Lee, R. W.
2016-09-01
Local-thermodynamic-equilibrium (LTE) K-shell spectroscopy is a common tool to diagnose electron density, ne, and electron temperature, Te, of high-energy-density (HED) plasmas. Knowing the accuracy of such diagnostics is important to provide quantitative conclusions of many HED-plasma research efforts. For example, Fe opacities were recently measured at multiple conditions at the Sandia National Laboratories Z machine (Bailey et al., 2015), showing significant disagreement with modeled opacities. Since the plasma conditions were measured using K-shell spectroscopy of tracer Mg (Nagayama et al., 2014), one concern is the accuracy of the inferred Fe conditions. In this article, we investigate the K-shell spectroscopy model uncertainties by analyzing the Mg spectra computed with 11 different models at the same conditions. We find that the inferred conditions differ by ±20-30% in ne and ±2-4% in Te depending on the choice of spectral model. Also, we find that half of the Te uncertainty comes from ne uncertainty. To refine the accuracy of the K-shell spectroscopy, it is important to scrutinize and experimentally validate line-shape theory. We investigate the impact of the inferred ne and Te model uncertainty on the Fe opacity measurements. Its impact is small and does not explain the reported discrepancies.
Kundin, J.; Raabe, D.; Emmerich, H.
2011-10-01
If alloys undergo an incoherent martensitic transformation, then plastic accommodation and relaxation accompany the transformation. To capture these mechanisms we develop an improved 3D microelastic-plastic phase-field model. It is based on the classical concepts of phase-field modeling of microelastic problems (Chen, L.Q., Wang Y., Khachaturyan, A.G., 1992. Philos. Mag. Lett. 65, 15-23). In addition to these it takes into account the incoherent formation of accommodation dislocations in the austenitic matrix, as well as their inheritance into the martensitic plates based on the crystallography of the martensitic transformation. We apply this new phase-field approach to the butterfly-type martensitic transformation in a Fe-30 wt%Ni alloy in direct comparison to recent experimental data (Sato, H., Zaefferer, S., 2009. Acta Mater. 57, 1931-1937). It is shown that the therein proposed mechanisms of plastic accommodation during the transformation can indeed explain the experimentally observed morphology of the martensitic plates as well as the orientation between martensitic plates and the austenitic matrix. The developed phase-field model constitutes a general simulations approach for different kinds of phase transformation phenomena that inherently include dislocation based accommodation processes. The approach does not only predict the final equilibrium topology, misfit, size, crystallography, and aspect ratio of martensite-austenite ensembles resulting from a transformation, but it also resolves the associated dislocation dynamics and the distribution, and the size of the crystals itself.
de Oliveira, Mário J
2017-01-01
This textbook provides an exposition of equilibrium thermodynamics and its applications to several areas of physics with particular attention to phase transitions and critical phenomena. The applications include several areas of condensed matter physics and include also a chapter on thermochemistry. Phase transitions and critical phenomena are treated according to the modern development of the field, based on the ideas of universality and on the Widom scaling theory. For each topic, a mean-field or Landau theory is presented to describe qualitatively the phase transitions. These theories include the van der Waals theory of the liquid-vapor transition, the Hildebrand-Heitler theory of regular mixtures, the Griffiths-Landau theory for multicritical points in multicomponent systems, the Bragg-Williams theory of order-disorder in alloys, the Weiss theory of ferromagnetism, the Néel theory of antiferromagnetism, the Devonshire theory for ferroelectrics and Landau-de Gennes theory of liquid crystals. This new edit...
Oliveira, Mário J
2013-01-01
This textbook provides an exposition of equilibrium thermodynamics and its applications to several areas of physics with particular attention to phase transitions and critical phenomena. The applications include several areas of condensed matter physics and include also a chapter on thermochemistry. Phase transitions and critical phenomena are treated according to the modern development of the field, based on the ideas of universality and on the Widom scaling theory. For each topic, a mean-field or Landau theory is presented to describe qualitatively the phase transitions. These theories include the van der Waals theory of the liquid-vapor transition, the Hildebrand-Heitler theory of regular mixtures, the Griffiths-Landau theory for multicritical points in multicomponent systems, the Bragg-Williams theory of order-disorder in alloys, the Weiss theory of ferromagnetism, the Néel theory of antiferromagnetism, the Devonshire theory for ferroelectrics and Landau-de Gennes theory of liquid crystals. This textbo...
Vellela, Melissa; Qian, Hong
2009-10-06
Schlögl's model is the canonical example of a chemical reaction system that exhibits bistability. Because the biological examples of bistability and switching behaviour are increasingly numerous, this paper presents an integrated deterministic, stochastic and thermodynamic analysis of the model. After a brief review of the deterministic and stochastic modelling frameworks, the concepts of chemical and mathematical detailed balances are discussed and non-equilibrium conditions are shown to be necessary for bistability. Thermodynamic quantities such as the flux, chemical potential and entropy production rate are defined and compared across the two models. In the bistable region, the stochastic model exhibits an exchange of the global stability between the two stable states under changes in the pump parameters and volume size. The stochastic entropy production rate shows a sharp transition that mirrors this exchange. A new hybrid model that includes continuous diffusion and discrete jumps is suggested to deal with the multiscale dynamics of the bistable system. Accurate approximations of the exponentially small eigenvalue associated with the time scale of this switching and the full time-dependent solution are calculated using Matlab. A breakdown of previously known asymptotic approximations on small volume scales is observed through comparison with these and Monte Carlo results. Finally, in the appendix section is an illustration of how the diffusion approximation of the chemical master equation can fail to represent correctly the mesoscopically interesting steady-state behaviour of the system.
Cerminara, Matteo; Esposti Ongaro, Tomaso; Carlo Berselli, Luigi
2014-05-01
We have developed a compressible multiphase flow model to simulate the three-dimensional dynamics of turbulent volcanic ash plumes. The model describes the eruptive mixture as a polydisperse fluid, composed of different types of gases and particles, treated as interpenetrating Eulerian phases. Solid phases represent the discrete ash classes into which the total granulometric spectrum is discretized, and can differ by size and density. The model is designed to quickly and accurately resolve important physical phenomena in the dynamics of volcanic ash plumes. In particular, it can simulate turbulent mixing (driving atmospheric entrainment and controlling the heat transfer), thermal expansion (controlling the plume buoyancy), the interaction between solid particles and volcanic gas (including kinetic non-equilibrium effects) and the effects of compressibility (over-pressured eruptions and infrasonic measurements). The model is based on the turbulent dispersed multiphase flow theory for dilute flows (volume concentration <0.001, implying that averaged inter-particle distance is larger than 10 diameters) where particle collisions are neglected. Moreover, in order to speed up the code without losing accuracy, we make the hypothesis of fine particles (Stokes number <0.2 , i.e., volcanic ash particles finer then a millimeter), so that we are able to consider non-equilibrium effects only at the first order. We adopt LES formalism (which is preferable in transient regimes) for compressible flows to model the non-linear coupling between turbulent scales and the effect of sub-grid turbulence on the large-scale dynamics. A three-dimensional numerical code has been developed basing on the OpenFOAM computational framework, a CFD open source parallel software package. Numerical benchmarks demonstrate that the model is able to capture important non-equilibrium phenomena in gas-particle mixtures, such as particle clustering and ejection from large-eddy turbulent structures, as well
Iliev, I. T.; Shapiro, P. R.; Raga, A. C.
1998-12-01
The postcollapse structure of objects which form by gravitational condensation out of the expanding cosmological background universe is a key element in the theory of galaxy formation. Towards this end, we have reconsidered the outcome of the nonlinear growth of a uniform, spherical density perturbation in an unperturbed background universe - the cosmological ``top-hat'' problem. We adopt the usual assumption that the collapse to infinite density at a finite time predicted by the top-hat solution is interrupted by a rapid virialization caused by the growth of small-scale inhomogeneities in the initial perturbation. We replace the standard description of the postcollapse object as a uniform sphere in virial equilibrium by a more self-consistent one as a truncated, nonsingular, isothermal sphere in virial and hydrostatic equilibrium, including for the first time a proper treatment of the finite-pressure boundary condition on the sphere. The results differ significantly from both the uniform sphere and the singular isothermal sphere approximations for the postcollapse objects. These results will have a significant effect on a wide range of applications of the Press-Schechter and other semi-analytical models to cosmology. The truncated isothermal sphere solution presented here predicts the virial temperature and integrated mass distribution of the X-ray clusters formed in the CDM model as found by detailed, 3D, numerical gas and N-body dynamical simulations remarkably well. This solution allows us to derive analytically the numerically-calibrated mass-temperature and radius-temperature scaling laws for X-ray clusters which were derived empirically by Evrard, Metzler and Navarro from simulation results for the CDM model.
Cement-aggregate compatibility and structure property relationships including modelling
Energy Technology Data Exchange (ETDEWEB)
Jennings, H.M.; Xi, Y.
1993-07-15
The role of aggregate, and its interface with cement paste, is discussed with a view toward establishing models that relate structure to properties. Both short (nm) and long (mm) range structure must be considered. The short range structure of the interface depends not only on the physical distribution of the various phases, but also on moisture content and reactivity of aggregate. Changes that occur on drying, i.e. shrinkage, may alter the structure which, in turn, feeds back to alter further drying and shrinkage. The interaction is dynamic, even without further hydration of cement paste, and the dynamic characteristic must be considered in order to fully understand and model its contribution to properties. Microstructure and properties are two subjects which have been pursued somewhat separately. This review discusses both disciplines with a view toward finding common research goals in the future. Finally, comment is made on possible chemical reactions which may occur between aggregate and cement paste.
Including lateral interactions into microkinetic models of catalytic reactions
DEFF Research Database (Denmark)
Hellman, Anders; Honkala, Johanna Karoliina
2007-01-01
In many catalytic reactions lateral interactions between adsorbates are believed to have a strong influence on the reaction rates. We apply a microkinetic model to explore the effect of lateral interactions and how to efficiently take them into account in a simple catalytic reaction. Three differ...... different approximations are investigated: site, mean-field, and quasichemical approximations. The obtained results are compared to accurate Monte Carlo numbers. In the end, we apply the approximations to a real catalytic reaction, namely, ammonia synthesis....
Thermal equilibrium solution to new model of bipolar hybrid quantum hydrodynamics
Di Michele, Federica; Mei, Ming; Rubino, Bruno; Sampalmieri, Rosella
2017-08-01
In this paper we study the hybrid quantum hydrodynamic model for nano-sized bipolar semiconductor devices in thermal equilibrium. By introducing a hybrid version of the Bhom potential, we derive a bipolar hybrid quantum hydrodynamic model, which is able to account for quantum effects in a localized region of the device for both electrons and holes. Coupled with Poisson equation for the electric potential, the steady-state system is regionally degenerate in its ellipticity, due to the quantum effect only in part of the device. This regional degeneracy of ellipticity makes the study more challenging. The main purpose of the paper is to investigate the existence and uniqueness of the weak solutions to this new type of equations. We first establish the uniform boundedness of the smooth solutions to the modified bipolar quantum hydrodynamic model by the variational method, then we use the compactness technique to prove the existence of weak solutions to the original hybrid system by taking hybrid limit. In particular, we account for two different kinds of hybrid behaviour. We perform the first hybrid limit when both electrons and holes behave quantum in a given region of the device, and the second one when only one carrier exhibits hybrid behaviour, whereas the other one is presented classically in the whole domain. The semi-classical limit results are also obtained. Finally, the theoretical results are tested numerically on a simple toy model.
Testing the recent charge-on-spring type polarizable water models. II. Vapor-liquid equilibrium
Kiss, Péter T.; Baranyai, András
2012-11-01
We studied the vapor-liquid coexistence region of seven molecular models of water. All models use the charge-on-spring (COS) method to express polarization. The studied models were the COS/G2, COS/G3 [H. Yu and W. F. van Gunsteren, J. Chem. Phys. 121, 9549 (2004), 10.1063/1.1805516], the SWM4-DP [G. Lamoureux, A. D. MacKerell, Jr., and B. Roux, J. Chem. Phys. 119, 5185 (2003), 10.1063/1.1598191], the SWM4-NDP [G. Lamoureux, E. Harder, I. V. Vorobyov, B. Roux, and A. D. MacKerell, Jr., Chem. Phys. Lett. 418, 245 (2006), 10.1016/j.cplett.2005.10.135], and three versions of our model, the BKd1, BKd2, and BKd3. The BKd1 is the original Gaussian model [P. T. Kiss, M. Darvas, A. Baranyai, and P. Jedlovszky, J. Chem. Phys. 136, 114706 (2012), 10.1063/1.3692602] with constant polarization and with a simple exponential repulsion. The BKd2 applies field-dependent polarizability [A. Baranyai and P. T. Kiss, J. Chem. Phys. 135, 234110 (2011), 10.1063/1.3670962], while the BKd3 model has variable size to approximate the temperature-density (T-ρ) curve of water [P. T. Kiss and A. Baranyai, J. Chem. Phys. 137, 194102 (2012), 10.1063/1.4767063]. We calculated the second virial coefficient, the heat of vaporization, equilibrium vapor pressure, the vapor-liquid coexistence curve, and the surface tension in terms of the temperature. We determined and compared the critical temperatures, densities, and pressures of the models. We concluded that the high temperature slope of the (T-ρ) curve accurately predicts the critical temperature. We found that Gaussian charge distributions have clear advantages over the point charges describing the critical region. It is impossible to describe the vapor-liquid coexistence properties consistently with nonpolarizable models, even if their critical temperature is correct.
Testing the recent charge-on-spring type polarizable water models. II. Vapor-liquid equilibrium.
Kiss, Péter T; Baranyai, András
2012-11-21
We studied the vapor-liquid coexistence region of seven molecular models of water. All models use the charge-on-spring (COS) method to express polarization. The studied models were the COS∕G2, COS∕G3 [H. Yu and W. F. van Gunsteren, J. Chem. Phys. 121, 9549 (2004)], the SWM4-DP [G. Lamoureux, A. D. MacKerell, Jr., and B. Roux, J. Chem. Phys. 119, 5185 (2003)], the SWM4-NDP [G. Lamoureux, E. Harder, I. V. Vorobyov, B. Roux, and A. D. MacKerell, Jr., Chem. Phys. Lett. 418, 245 (2006)], and three versions of our model, the BKd1, BKd2, and BKd3. The BKd1 is the original Gaussian model [P. T. Kiss, M. Darvas, A. Baranyai, and P. Jedlovszky, J. Chem. Phys. 136, 114706 (2012)] with constant polarization and with a simple exponential repulsion. The BKd2 applies field-dependent polarizability [A. Baranyai and P. T. Kiss, J. Chem. Phys. 135, 234110 (2011)], while the BKd3 model has variable size to approximate the temperature-density (T-ρ) curve of water [P. T. Kiss and A. Baranyai, J. Chem. Phys. 137, 194102 (2012)]. We calculated the second virial coefficient, the heat of vaporization, equilibrium vapor pressure, the vapor-liquid coexistence curve, and the surface tension in terms of the temperature. We determined and compared the critical temperatures, densities, and pressures of the models. We concluded that the high temperature slope of the (T-ρ) curve accurately predicts the critical temperature. We found that Gaussian charge distributions have clear advantages over the point charges describing the critical region. It is impossible to describe the vapor-liquid coexistence properties consistently with nonpolarizable models, even if their critical temperature is correct.
Energy Technology Data Exchange (ETDEWEB)
Xiao, Ye; Huang, Zaixing, E-mail: huangzx@nuaa.edu.cn [State Key Laboratory of Mechanics and Control of Mechanical Structures, Nanjing University of Aeronautics and Astronautics, Nanjing (China)
2015-11-15
The equilibrium configuration equations of DNA chain with elastic rod model are derived in detail by the variation of the free energy functional, which depends on the curvature, torsion, twisting angle and its derivative with respect to the arc-length of central axis curve of rod. With the different shapes of rod, we obtain the equilibrium equations of DNA with circular and noncircular cross sections, which provide an approach to describe the physical behaviors of A-, B-, Z-DNA. The results show that the elastic rod model with circular cross section can accurately characterize the equilibrium configurations of A-, B-DNA, while the model with elliptical cross sections is more suitable for Z-DNA.
Yohan, D.; Gerald, D.; Magali, G.; Michel, Q.
2008-12-01
The general problem of transport and reaction in multiphase porous media has been a subject of extensive studies during the last decades. For example, biologically mediated porous media have seen a long history of research from the environmental engineering point of view. Biofilms (aggregate of microorganisms coated in a polymer matrix generated by bacteria) have been particularly examined within the context of bioremediation in the subsurface zone. Five types of models may be used to describe these kinds of physical system: 1) one-equation local mass equilibrium models when the assumption of local mass equilibrium is valid 2) two equations models when the assumption of local mass equilibrium is not valid 3) one equation non-equilibrium models 4) mixed models coupling equations solved at two different scales 5) one equation time-asymptotic models. In this presentation, we use the method of volume averaging with closure to extend the time- asymptotic model at the Darcy scale to the reactive case. Closure problems are solved for simple unit cells, and the macro-scale model is validated against pore-scale simulations.
Comparison of Joint Modeling Approaches Including Eulerian Sliding Interfaces
Energy Technology Data Exchange (ETDEWEB)
Lomov, I; Antoun, T; Vorobiev, O
2009-12-16
Accurate representation of discontinuities such as joints and faults is a key ingredient for high fidelity modeling of shock propagation in geologic media. The following study was done to improve treatment of discontinuities (joints) in the Eulerian hydrocode GEODYN (Lomov and Liu 2005). Lagrangian methods with conforming meshes and explicit inclusion of joints in the geologic model are well suited for such an analysis. Unfortunately, current meshing tools are unable to automatically generate adequate hexahedral meshes for large numbers of irregular polyhedra. Another concern is that joint stiffness in such explicit computations requires significantly reduced time steps, with negative implications for both the efficiency and quality of the numerical solution. An alternative approach is to use non-conforming meshes and embed joint information into regular computational elements. However, once slip displacement on the joints become comparable to the zone size, Lagrangian (even non-conforming) meshes could suffer from tangling and decreased time step problems. The use of non-conforming meshes in an Eulerian solver may alleviate these difficulties and provide a viable numerical approach for modeling the effects of faults on the dynamic response of geologic materials. We studied shock propagation in jointed/faulted media using a Lagrangian and two Eulerian approaches. To investigate the accuracy of this joint treatment the GEODYN calculations have been compared with results from the Lagrangian code GEODYN-L which uses an explicit treatment of joints via common plane contact. We explore two approaches to joint treatment in the code, one for joints with finite thickness and the other for tight joints. In all cases the sliding interfaces are tracked explicitly without homogenization or blending the joint and block response into an average response. In general, rock joints will introduce an increase in normal compliance in addition to a reduction in shear strength. In the
Neighboring extremal optimal control design including model mismatch errors
Energy Technology Data Exchange (ETDEWEB)
Kim, T.J. [Sandia National Labs., Albuquerque, NM (United States); Hull, D.G. [Texas Univ., Austin, TX (United States). Dept. of Aerospace Engineering and Engineering Mechanics
1994-11-01
The mismatch control technique that is used to simplify model equations of motion in order to determine analytic optimal control laws is extended using neighboring extremal theory. The first variation optimal control equations are linearized about the extremal path to account for perturbations in the initial state and the final constraint manifold. A numerical example demonstrates that the tuning procedure inherent in the mismatch control method increases the performance of the controls to the level of a numerically-determined piecewise-linear controller.
Double pendulum model for tennis stroke including a collision process
Youn, Sun-Hyun
2015-01-01
By means of adding a collision process between the ball and racket in double pendulum model, we analyzed the tennis stroke. It is possible that the speed of the rebound ball does not simply depend on the angular velocity of the racket, and higher angular velocity sometimes gives lower ball speed. We numerically showed that the proper time lagged racket rotation increases the speed of the rebound ball by 20%. We also showed that the elbow should move in order to add the angular velocity of the racket.
A corresponding-states analysis of the liquid-vapor equilibrium properties of common water models
Fugel, Malte; Weiss, Volker C.
2017-02-01
Many atomistic potential models have been proposed to reproduce the properties of real water and to capture as many of its anomalies as possible. The large number of different models indicates that this task is by no means an easy one. Some models are reasonably successful for various properties, while others are designed to account for only a very few specific features of water accurately. Among the most popular models are SPC/E, TIP4P, TIP4P/2005, TIP4P/Ice, and TIP5P-E. Here, we report the equilibrium properties of the liquid-vapor coexistence, such as the densities of the liquid phase and the vapor phase, the interfacial tension between them, and the vapor pressure at saturation. From these data, the critical parameters are determined and subsequently used to cast the liquid-vapor coexistence properties into a corresponding-states form following Guggenheim's suggestions. Doing so reveals that the three TIP4P-based models display the same corresponding-states behavior and that the SPC/E model behaves quite similarly. Only the TIP5P-E model shows clear deviations from the corresponding-states properties of the other models. A comparison with data for real water shows that the reduced surface tension is well described, while the reduced coexistence curve is too wide. The models underestimate the critical compressibility factor and overestimate Guggenheim's ratio as well as the reduced boiling temperature (Guldberg's ratio). As demonstrated by the collapse of the data for the TIP4P-based models, these deviations are inherent to the specific model and cannot be corrected by a simple reparametrization. For comparison, the results for two recent polarizable models, HBP and BK3, are shown, and both models are seen to perform well in terms of absolute numbers and in a corresponding-states framework. The kind of analysis applied here can therefore be used as a guideline in the design of more accurate and yet simple multi-purpose models of water.
A corresponding-states analysis of the liquid-vapor equilibrium properties of common water models.
Fugel, Malte; Weiss, Volker C
2017-02-14
Many atomistic potential models have been proposed to reproduce the properties of real water and to capture as many of its anomalies as possible. The large number of different models indicates that this task is by no means an easy one. Some models are reasonably successful for various properties, while others are designed to account for only a very few specific features of water accurately. Among the most popular models are SPC/E, TIP4P, TIP4P/2005, TIP4P/Ice, and TIP5P-E. Here, we report the equilibrium properties of the liquid-vapor coexistence, such as the densities of the liquid phase and the vapor phase, the interfacial tension between them, and the vapor pressure at saturation. From these data, the critical parameters are determined and subsequently used to cast the liquid-vapor coexistence properties into a corresponding-states form following Guggenheim's suggestions. Doing so reveals that the three TIP4P-based models display the same corresponding-states behavior and that the SPC/E model behaves quite similarly. Only the TIP5P-E model shows clear deviations from the corresponding-states properties of the other models. A comparison with data for real water shows that the reduced surface tension is well described, while the reduced coexistence curve is too wide. The models underestimate the critical compressibility factor and overestimate Guggenheim's ratio as well as the reduced boiling temperature (Guldberg's ratio). As demonstrated by the collapse of the data for the TIP4P-based models, these deviations are inherent to the specific model and cannot be corrected by a simple reparametrization. For comparison, the results for two recent polarizable models, HBP and BK3, are shown, and both models are seen to perform well in terms of absolute numbers and in a corresponding-states framework. The kind of analysis applied here can therefore be used as a guideline in the design of more accurate and yet simple multi-purpose models of water.
Energy Technology Data Exchange (ETDEWEB)
Zhang, Fan [ORNL; Yeh, Gour-Tsyh [University of Central Florida, Orlando; Parker, Jack C [ORNL; Brooks, Scott C [ORNL; Pace, Molly [ORNL; Kim, Young Jin [ORNL; Jardine, Philip M [ORNL; Watson, David B [ORNL
2007-01-01
This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing NE equilibrium reactions and a set of reactive transport equations of M-NE kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions.
Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C.; Brooks, Scott C.; Pace, Molly N.; Kim, Young-Jin; Jardine, Philip M.; Watson, David B.
2007-06-01
This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing NE equilibrium reactions and a set of reactive transport equations of M- NE kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions.
Modelling of Dual-Junction Solar Cells including Tunnel Junction
Directory of Open Access Journals (Sweden)
Abdelaziz Amine
2013-01-01
Full Text Available Monolithically stacked multijunction solar cells based on III–V semiconductors materials are the state-of-art of approach for high efficiency photovoltaic energy conversion, in particular for space applications. The individual subcells of the multi-junction structure are interconnected via tunnel diodes which must be optically transparent and connect the component cells with a minimum electrical resistance. The quality of these diodes determines the output performance of the solar cell. The purpose of this work is to contribute to the investigation of the tunnel electrical resistance of such a multi-junction cell through the analysis of the current-voltage (J-V characteristics under illumination. Our approach is based on an equivalent circuit model of a diode for each subcell. We examine the effect of tunnel resistance on the performance of a multi-junction cell using minimization of the least squares technique.
Human sperm chromatin stabilization: a proposed model including zinc bridges.
Björndahl, Lars; Kvist, Ulrik
2010-01-01
The primary focus of this review is to challenge the current concepts on sperm chromatin stability. The observations (i) that zinc depletion at ejaculation allows a rapid and total sperm chromatin decondensation without the addition of exogenous disulfide cleaving agents and (ii) that the human sperm chromatin contains one zinc for every protamine for every turn of the DNA helix suggest an alternative model for sperm chromatin structure may be plausible. An alternative model is therefore proposed, that the human spermatozoon could at ejaculation have a rapidly reversible zinc dependent chromatin stability: Zn(2+) stabilizes the structure and prevents the formation of excess disulfide bridges by a single mechanism, the formation of zinc bridges with protamine thiols of cysteine and potentially imidazole groups of histidine. Extraction of zinc enables two biologically totally different outcomes: immediate decondensation if chromatin fibers are concomitantly induced to repel (e.g. by phosphorylation in the ooplasm); otherwise freed thiols become committed into disulfide bridges creating a superstabilized chromatin. Spermatozoa in the zinc rich prostatic fluid (normally the first expelled ejaculate fraction) represent the physiological situation. Extraction of chromatin zinc can be accomplished by the seminal vesicular fluid. Collection of the ejaculate in one single container causes abnormal contact between spermatozoa and seminal vesicular fluid affecting the sperm chromatin stability. There are men in infertile couples with low content of sperm chromatin zinc due to loss of zinc during ejaculation and liquefaction. Tests for sperm DNA integrity may give false negative results due to decreased access for the assay to the DNA in superstabilized chromatin.
Global model including multistep ionizations in helium plasmas
Oh, Seung-Ju; Lee, Hyo-Chang; Chung, Chin-Wook
2016-12-01
Particle and power balance equations including stepwise ionizations are derived and solved in helium plasmas. In the balance equations, two metastable states (21S1 in singlet and 23S1 triplet) are considered and the followings are obtained. The plasma density linearly increases and the electron temperature is relatively in a constant value against the absorbed power. It is also found that the contribution to multi-step ionization with respect to the single-step ionization is in the range of 8%-23%, as the gas pressure increases from 10 mTorr to 100 mTorr. Compared to the results in the argon plasma, there is little variation in the collisional energy loss per electron-ion pair created (ɛc) with absorbed power and gas pressure due to the small collision cross section and higher inelastic collision threshold energy.
State-to-state modeling of non equilibrium low-temperature atomic plasmas
Bultel, Arnaud; Morel, Vincent; Annaloro, Julien; Druguet, Marie-Claude
2017-03-01
The most relevant approach leading to a thorough understanding of the behavior of non equilibrium atomic plasmas is to elaborate state-to-state models in which the mass conservation equation is applied directly to atoms or ions on their excited states. The present communication reports the elaboration of such models and the results obtained. Two situations close to each other are considered. First, the plasmas produced behind shock fronts obtained in ground test facilities (shock tubes) or during planetary atmospheric entries of spacecrafts are discussed. We focused our attention on the nitrogen case for which a complete implementation of the CoRaM-N2 collisional-radiative model has been performed in a steady one-dimensional computation code based on the Rankine-Hugoniot assumptions. Second, the plasmas produced by the interaction between an ultra short laser pulse and a tungsten sample are discussed in the framework of the elaboration of the Laser-Induced Breakdown Spectroscopy (LIBS) technique. In the present case, tungsten has been chosen in the purpose of validating an in situ experimental method able to provide the elemental composition of the divertor wall of a tokamak like WEST or ITER undergoing high energetic deuterium and tritium nuclei fluxes.
Fluids with competing interactions. II. Validating a free energy model for equilibrium cluster size
Bollinger, Jonathan A.; Truskett, Thomas M.
2016-08-01
Using computer simulations, we validate a simple free energy model that can be analytically solved to predict the equilibrium size of self-limiting clusters of particles in the fluid state governed by a combination of short-range attractive and long-range repulsive pair potentials. The model is a semi-empirical adaptation and extension of the canonical free energy-based result due to Groenewold and Kegel [J. Phys. Chem. B 105, 11702-11709 (2001)], where we use new computer simulation data to systematically improve the cluster-size scalings with respect to the strengths of the competing interactions driving aggregation. We find that one can adapt a classical nucleation like theory for small energetically frustrated aggregates provided one appropriately accounts for a size-dependent, microscopic energy penalty of interface formation, which requires new scaling arguments. This framework is verified in part by considering the extensive scaling of intracluster bonding, where we uncover a superlinear scaling regime distinct from (and located between) the known regimes for small and large aggregates. We validate our model based on comparisons against approximately 100 different simulated systems comprising compact spherical aggregates with characteristic (terminal) sizes between six and sixty monomers, which correspond to wide ranges in experimentally controllable parameters.
Equilibrium model and algorithm of urban transit assignment based on augmented network
Institute of Scientific and Technical Information of China (English)
无
2009-01-01
The passenger flow assignment problem for the urban transit network is relatively complicated due to the complexity of the network structure and many factors influencing the passengers’ route and line choices. In the past three decades, many models have been proposed to solve the passenger flow assignment problem. However, the common-line problem remains challenging in transit flow assignment. In this paper, the characteristics of the urban transit network is analysed and a new technique of augmented network is proposed to represent the urban transit system. The purpose is to eliminate the complex common-line problem when modeling transit passenger flow assignment. Through this augmentation technique, the urban transit system can be represented by an augmented network-it then behaves like a simple network and can be used as a generalized network for traffic assignment or network analysis. This paper presents a user equilibrium model for the urban transit assignment problem based on such a technique. A numerical example is also provided to illustrate the approach.
The Use of VMD Data/Model to Test Different Thermodynamic Models for Vapour-Liquid Equilibrium
DEFF Research Database (Denmark)
Abildskov, Jens; Azquierdo-Gil, M.A.; Jonsson, Gunnar Eigil
2004-01-01
Vacuum membrane distillation (VMD) has been studied as a separation process to remove volatile organic compounds from aqueous streams. A vapour pressure difference across a microporous hydrophobic membrane is the driving force for the mass transport through the membrane pores (this transport take...... values; membrane type: PTFE/PP/PVDF; feed flow rate; feed temperature. A comparison is made between different thermodynamic models for calculating the vapour-liquid equilibrium at the membrane/pore interface. (C) 2004 Elsevier B.V. All rights reserved....
Modelization of a water tank including a PCM module
Energy Technology Data Exchange (ETDEWEB)
Ibanez, Manuel [Dept. de Medi Ambient i Ciencies del Sol, Universitat de Lleida, Rovira Roure 191, 25198 Lleida (Spain); Cabeza, Luisa F.; Sole, Cristian; Roca, Joan; Nogues, Miquel [Dept. d' Informatica i Eng. Industrial, Universitat de Lleida, Jaume II 69, 25001 Lleida (Spain)
2006-08-15
The reduction of CO{sub 2} emissions is a key component for today's governments. Therefore, implementation of more and more systems with renewable energies is necessary. Solar systems for single family houses or residential buildings need a big water tank that many times is not easy to locate. This paper studies the modelization of a new technology where PCM modules are implemented in domestic hot water tanks to reduce their size without reducing the energy stored. A new TRNSYS component, based in the already existing TYPE 60, was developed, called TYPE 60PCM. After tuning the new component with experimental results, two more experiences were developed to validate the simulation of a water tank with two cylindrical PCM modules using type 60PCM, the cooldown and reheating experiments. Concordance between experimental and simulated data was very good. Since the new TRNSYS component was developed to simulate full solar systems, comparison of experimental results from a pilot plant solar system with simulations were performed, and they confirmed that the type 60PCM is a powerful tool to evaluate the performance of PCM modules in water tanks. (author)
Sun, Yang; Ji, Zhen; Liang, Xuehua; Li, Guobo; Yang, Shengyong; Wei, Song; Zhao, Yingyong; Hu, Xiaoyun; Fan, Jun
2012-02-01
Rhaponticin (RHA) possesses a variety of pharmacological activities including potent antitumor, antitumor-promoting, antithrombotic, antioxidant and vasorelaxant effects. In the solvation effect, RHA exhibited bathochromic shift in emission spectra with the increasing solvent polarity. The binding between RHA and HSA was investigated by molecular spectroscopy combining with modeling and equilibrium dialysis. Fluorescence data showed that the quenching of HSA by RHA was result of forming the complex of RHA-HSA. According to Stern-Volmer equation, the binding parameters between RHA and HSA were determined. The enthalpy change (Δ H) and entropy change (Δ S) were calculated to be -2.75 kJ mol -1 and 1.58 J mol -1 K -1, indicating that the hydrogen bonds and hydrophobic interactions played a dominant role in the binding. The conformational investigation revealed the α-helical structure was decreased and the polypeptides of HSA were slightly folded upon the addition of RHA. The effect of common ions on the binding between RHA and HSA was also investigated. Furthermore, the result of warfarin displacement site indicated that RHA could bind to the site I of HSA, which was in agreement with the molecular modeling. When excitation wavelength was set at 260 or 355 nm, RHA exhibited a fluorescence peak at 390 nm, based on which, a simple and rapid fluorimetric method was developed and validated to determine RHA in the equilibrium dialysis. Calibration curves of RHA were linear over the concentration range of 1.1-15.0 μM with the detection limits of 0.03 μM. Examination of protein binding ability showed that RHA with 8.0 μM concentrations in HSA achieved the percent of bound 82.3 ± 2.5%.
Mathematical Model of Two Phase Flow in Natural Draft Wet-Cooling Tower Including Flue Gas Injection
Directory of Open Access Journals (Sweden)
Hyhlík Tomáš
2016-01-01
Full Text Available The previously developed model of natural draft wet-cooling tower flow, heat and mass transfer is extended to be able to take into account the flow of supersaturated moist air. The two phase flow model is based on void fraction of gas phase which is included in the governing equations. Homogeneous equilibrium model, where the two phases are well mixed and have the same velocity, is used. The effect of flue gas injection is included into the developed mathematical model by using source terms in governing equations and by using momentum flux coefficient and kinetic energy flux coefficient. Heat and mass transfer in the fill zone is described by the system of ordinary differential equations, where the mass transfer is represented by measured fill Merkel number and heat transfer is calculated using prescribed Lewis factor.
Fan, Zhengfeng; Liu, Jie
2016-10-01
We present an ion-electron non-equilibrium model, in which the hot-spot ion temperature is higher than its electron temperature so that the hot-spot nuclear reactions are enhanced while energy leaks are considerably reduced. Theoretical analysis shows that the ignition region would be significantly enlarged in the hot-spot rhoR-T space as compared with the commonly used equilibrium model. Simulations show that shocks could be utilized to create and maintain non-equilibrium conditions within the hot spot, and the hot-spot rhoR requirement is remarkably reduced for achieving self-heating. In NIF high-foot implosions, it is observed that the x-ray enhancement factors are less than unity, which is not self-consistent and is caused by assuming Te =Ti. And from this non-consistency, we could infer that ion-electron non-equilibrium exists in the high-foot implosions and the ion temperature could be 9% larger than the equilibrium temperature.
Venetsanos, A G; Bartzis, J G; Würtz, J; Papailiou, D D
2003-04-25
A two-dimensional shallow layer model has been developed to predict dense gas dispersion, under realistic conditions, including complex features such as two-phase releases, obstacles and inclined ground. The model attempts to predict the time and space evolution of the cloud formed after a release of a two-phase pollutant into the atmosphere. The air-pollutant mixture is assumed ideal. The cloud evolution is described mathematically through the Cartesian, two-dimensional, shallow layer conservation equations for mixture mass, mixture momentum in two horizontal directions, total pollutant mass fraction (vapor and liquid) and mixture internal energy. Liquid mass fraction is obtained assuming phase equilibrium. Account is taken in the conservation equations for liquid slip and eventual liquid rainout through the ground. Entrainment of ambient air is modeled via an entrainment velocity model, which takes into account the effects of ground friction, ground heat transfer and relative motion between cloud and surrounding atmosphere. The model additionally accounts for thin obstacles effects in three ways. First a stepwise description of the obstacle is generated, following the grid cell faces, taking into account the corresponding area blockage. Then obstacle drag on the passing cloud is modeled by adding flow resistance terms in the momentum equations. Finally the effect of extra vorticity generation and entrainment enhancement behind obstacles is modeled by adding locally into the entrainment formula without obstacles, a characteristic velocity scale defined from the obstacle pressure drop and the local cloud height.The present model predictions have been compared against theoretical results for constant volume and constant flux gravity currents. It was found that deviations of the predicted cloud footprint area change with time from the theoretical were acceptably small, if one models the frictional forces between cloud and ambient air, neglecting the Richardson
GEM-E3: A computable general equilibrium model applied for Switzerland
Energy Technology Data Exchange (ETDEWEB)
Bahn, O. [Paul Scherrer Inst., CH-5232 Villigen PSI (Switzerland); Frei, C. [Ecole Polytechnique Federale de Lausanne (EPFL) and Paul Scherrer Inst. (Switzerland)
2000-01-01
The objectives of the European Research Project GEM-E3-ELITE, funded by the European Commission and coordinated by the Centre for European Economic Research (Germany), were to further develop the general equilibrium model GEM-E3 (Capros et al., 1995, 1997) and to conduct policy analysis through case studies. GEM-E3 is an applied general equilibrium model that analyses the macro-economy and its interaction with the energy system and the environment through the balancing of energy supply and demand, atmospheric emissions and pollution control, together with the fulfillment of overall equilibrium conditions. PSI's research objectives within GEM-E3-ELITE were to implement and apply GEM-E3 for Switzerland. The first objective required in particular the development of a Swiss database for each of GEM-E3 modules (economic module and environmental module). For the second objective, strategies to reduce CO{sub 2} emissions were evaluated for Switzerland. In order to develop the economic, PSI collaborated with the Laboratory of Applied Economics (LEA) of the University of Geneva and the Laboratory of Energy Systems (LASEN) of the Federal Institute of Technology in Lausanne (EPFL). The Swiss Federal Statistical Office (SFSO) and the Institute for Business Cycle Research (KOF) of the Swiss Federal Institute of Technology (ETH Zurich) contributed also data. The Swiss environmental database consists mainly of an Energy Balance Table and of an Emission Coefficients Table. Both were designed using national and international official statistics. The Emission Coefficients Table is furthermore based on know-how of the PSI GaBE Project. Using GEM-E3 Switzerland, two strategies to reduce the Swiss CO{sub 2} emissions were evaluated: a carbon tax ('tax only' strategy), and the combination of a carbon tax with the buying of CO{sub 2} emission permits ('permits and tax' strategy). In the first strategy, Switzerland would impose the necessary carbon tax to achieve
Shogin, Dmitry; Amund Amundsen, Per
2016-10-01
We test the physical relevance of the full and the truncated versions of the Israel–Stewart (IS) theory of irreversible thermodynamics in a cosmological setting. Using a dynamical systems method, we determine the asymptotic future of plane symmetric Bianchi type I spacetimes with a viscous mathematical fluid, keeping track of the magnitude of the relative dissipative fluxes, which determines the applicability of the IS theory. We consider the situations where the dissipative mechanisms of shear and bulk viscosity are involved separately and simultaneously. It is demonstrated that the only case in the given model when the fluid asymptotically approaches local thermal equilibrium, and the underlying assumptions of the IS theory are therefore not violated, is that of a dissipative fluid with vanishing bulk viscosity. The truncated IS equations for shear viscosity are found to produce solutions which manifest pathological dynamical features and, in addition, to be strongly sensitive to the choice of initial conditions. Since these features are observed already in the case of an oversimplified mathematical fluid model, we have no reason to assume that the truncation of the IS transport equations will produce relevant results for physically more realistic fluids. The possible role of bulk and shear viscosity in cosmological evolution is also discussed.
Equilibrium model prediction for the scatter in the star-forming main sequence
Mitra, Sourav; Davé, Romeel; Simha, Vimal; Finlator, Kristian
2017-01-01
The analytic `equilibrium model' for galaxy evolution using a mass balance equation is able to reproduce mean observed galaxy scaling relations between stellar mass, halo mass, star formation rate (SFR), and metallicity across the majority of cosmic time with a small number of parameters related to feedback. Here, we aim to test this data-constrained model to quantify deviations from the mean relation between stellar mass and SFR, i.e. the star-forming galaxy main sequence (MS). We implement fluctuation in halo accretion rates parametrized from merger-based simulations, and quantify the intrinsic scatter introduced into the MS under the assumption that fluctuations in star formation follow baryonic inflow fluctuations. We predict the 1σ MS scatter to be ˜0.2-0.25 dex over the stellar mass range 108-1011 M⊙ and a redshift range 0.5 ≲ z ≲ 3 for SFRs averaged over 100 Myr. The scatter increases modestly at z ≳ 3, as well as by averaging over shorter time-scales. The contribution from merger-induced star formation is generally small, around 5 per cent today and 10-15 per cent during the peak epoch of cosmic star formation. These results are generally consistent with available observations, suggesting that deviations from the MS primarily reflect stochasticity in the inflow rate owing to halo mergers.
Electrical characteristics of TIG arcs in argon from non-equilibrium modelling and experiment
Baeva, Margarita; Uhrlandt, Dirk; Siewert, Erwan
2016-09-01
Electric arcs are widely used in industrial processes so that a thorough understanding of the arc characteristics is highly important to industrial research and development. TIG welding arcs operated with pointed electrodes made of tungsten, doped with cerium oxide, have been studied in order to analyze in detail the electric field and the arc voltage. Newly developed non-equilibrium model of the arc is based on a complete diffusion treatment of particle fluxes, a generalized form of Ohm's law, and boundary conditions accounting for the space-charge sheaths within the magneto-hydrodynamic approach. Experiments have been carried out for electric currents in the range 5-200 A. The electric arc has been initiated between a WC20 cathode and a water-cooled copper plate placed 0.8 mm from each other. The arc length has been continuously increased by 0.1 mm up to 15 mm and the arc voltage has been simultaneously recorded. Modelling and experimental results will be presented and discussed.
Equilibrium Reconstructions with V3FIT and Current Evolution Modeling for 3-D Stellarator Plasmas
Schmitt, J. C.; Cianciosa, M.; Geiger, J.; Lazerson, S.
2016-10-01
V3FIT is a powerful equilibrium reconstruction tool for magnetic confinement fusion experiments which are inherently 3-D in nature (i.e. stellarators) or have 3-D components (tokamaks with 3-D shaping, reversed field pinches with helical states, etc). Here, we present details of the diagnostic modeling, constraints and the user interface for reconstructions of W7-X plasmas. For typical discharges during the OP1.1 run campaign of W7-X, the net toroidal current and current density profile do not reach steady-state. When modeling the current evolution in 3-D plasmas, both poloidal and toroidal currents are linked with both poloidal and toroidal fluxes. In contrast, in toroidally axisymmetric plasmas, the poloidal flux is linked only with the toroidal current and the toroidal current is linked only with the poloidal flux. Compared to an equivalently-sized axisymmetric configuration, the current diffusion in 3-D plasmas is enhanced, leading to a faster relaxation of the current profile to its steady-state. Implications for the time-evolution of the current and rotational transform profiles in stellarator plasmas are discussed. This work is supported by DoE Grant DE-SC00014529.
Analysis of strategic and deterrence equilibrium by modeling with a Van der Waals gas
Angaroni, Fabrizio
2016-01-01
In this paper we are going to propose a physical model that can represent a simple deterrence equilibrium situation, it is on based theory of unitary rational actors. This theory takes in account that a state is composed of a large number of people and a detailed study of the dynamics of any individual it is impossible. This situation, in Physics, is similar for gases, which are composed by a huge number of molecules and the study dynamics for one is impossible. Then a common approach, in this case, is the thermodynamics one. We only look to the macroscopic properties of the gas such as pressure, temperature and volume. Then in this sense thermodynamics could help to use theory of unitary rational actors also considering some non-rational factors. Firstly we are going to see how this model represents the Mutual assured destruction (MAD) theory if the influence of internal (economical, political,due to non state actors) instability and o conventional military forces are not taken in account. Secondly we are go...
Valence-bond non-equilibrium solvation model for a twisting monomethine cyanine
McConnell, Sean; McKenzie, Ross H.; Olsen, Seth
2015-02-01
We propose and analyze a two-state valence-bond model of non-equilibrium solvation effects on the excited-state twisting reaction of monomethine cyanines. Suppression of this reaction is thought responsible for environment-dependent fluorescence yield enhancement in these dyes. Fluorescence is quenched because twisting is accompanied via the formation of dark twisted intramolecular charge-transfer (TICT) states. For monomethine cyanines, where the ground state is a superposition of structures with different bond and charge localizations, there are two possible twisting pathways with different charge localizations in the excited state. For parameters corresponding to symmetric monomethines, the model predicts two low-energy twisting channels on the excited-state surface, which leads to a manifold of TICT states. For typical monomethines, twisting on the excited state surface will occur with a small barrier or no barrier. Changes in the solvation configuration can differentially stabilize TICT states in channels corresponding to different bonds, and that the position of a conical intersection between adiabatic states moves in response to solvation to stabilize either one channel or the other. There is a conical intersection seam that grows along the bottom of the excited-state potential with increasing solvent polarity. For monomethine cyanines with modest-sized terminal groups in moderately polar solution, the bottom of the excited-state potential surface is completely spanned by a conical intersection seam.
Chirenti, Cecilia; Yoshida, Shin'ichirou
2013-01-01
Newly born neutron stars can present differential rotation, even if later it should be suppressed by viscosity or a sufficiently strong magnetic field. And in this early stage of its life, a neutron star is expected to have a strong emission of gravitational waves, which could be influenced by the differential rotation. We present here a new formalism for modelling differentially rotating neutron stars: working on the slow rotation approximation and assuming a small degree of differential rotation, we show that it is possible to separate variables in the Einstein field equations. The dragging of inertial frames is determined by solving three decoupled ODEs. After we establish our equilibrium model, we explore the influence of the differential rotation on the f and r-modes of oscillation of the neutron star in the Cowling approximation, and we also analyze an effect of the differential rotation on the emission of gravitational radiation from the f-modes. We see that the gravitational radiation from the f-modes...
Equilibrium model prediction for the scatter in the star-forming main sequence
Mitra, Sourav; Davé, Romeel; Simha, Vimal; Finlator, Kristian
2016-10-01
The analytic "equilibrium model" for galaxy evolution using a mass balance equation is able to reproduce mean observed galaxy scaling relations between stellar mass, halo mass, star formation rate (SFR) and metallicity across the majority of cosmic time with a small number of parameters related to feedback. Here we aim to test this data-constrained model to quantify deviations from the mean relation between stellar mass and SFR, i.e. the star-forming galaxy main sequence (MS). We implement fluctuation in halo accretion rates parameterised from merger-based simulations, and quantify the intrinsic scatter introduced into the MS under the assumption that fluctuations in star formation follow baryonic inflow fluctuations. We predict the 1-σ MS scatter to be ˜0.2 - 0.25 dex over the stellar mass range 108M⊙ to 1011M⊙ and a redshift range 0.5⪉ z⪉ 3 for SFRs averaged over 100 Myr. The scatter increases modestly at z⪆ 3, as well as by averaging over shorter timescales. The contribution from merger-induced star formation is generally small, around 5% today and 10 - 15% during the peak epoch of cosmic star formation. These results are generally consistent with available observations, suggesting that deviations from the MS primarily reflect stochasticity in the inflow rate owing to halo mergers.
Awalina; Harimawan, A.; Haryani, G. S.; Setiadi, T.
2017-05-01
The Biosorption of cadmium (II) ions on dried biomass of Aphanothece sp.which previously grown in a photobioreactor system with atmospheric carbon dioxide fed input, was studied in a batch system with respect to initial pH, biomass concentration, contact time, and temperature. The biomass exhibited the highest cadmium (II) uptake capacity at 30ºC, initial pH of 8.0±0.2 in 60 minute and initial cadmium (II) ion concentration of 7.76 mg/L. Maximum biosorption capacities were 16.47 mg/g, 54.95 mg/g and 119.05 mg/g at range of initial cadmium (II) 0.96-3.63 mg/L, 1.99-8.10 mg/L and 6.48-54.38 mg/L, respectively. Uptake kinetics follows the pseudo-second order model while equilibrium is best described by Langmuir isotherm model. Isotherms have been used to determine thermodynamic parameter process (free energy change, enthalpy change and entropy change). FTIR analysis of microalgae biomass revealed the presence of amino acids, carboxyl, hydroxyl, sulfhydryl and carbonyl groups, which are responsible for biosorption of metal ions. During repeated sorption/desorption cycles, the ratio of Cd (II) desorption to biosorption decreased from 81% (at first cycle) to only 27% (at the third cycle). Nevertheless, due to its higher biosorption capability than other adsorbent, Aphanothece sp appears to be a good biosorbent for removing metal Cd (II) ions from aqueous phase.
Energy Technology Data Exchange (ETDEWEB)
Luigi, A.; Saputelli, B.; Carlas, M.; Canache, P.; Lopez, E. [DPVS Exploracion y Produccion (Venezuela)
1998-12-31
This study was designed to determine the activation energy ranges and frequency factor ranges in chemical reactions in heavy oils of the Orinoco Belt in Venezuela, in order to account for the kinetics of physical changes that occur in the morphology of gas-oil dispersion. A non-equilibrium reaction model was used to model foamy oil behaviour observed at SDZ-182 horizontal well in the Zuata field. Results showed that activation energy for the first reaction ranged from 0 to 0.01 BTU/lb-mol and frequency factor from 0.001 to 1000 l/day. For the second reaction the activation energy was 50x10{sub 3} BTU/lb-mol and the frequency factor 2.75x10{sub 1}2 l/day. The second reaction was highly sensitive to the modifications in activation energy and frequency factor. However, both the activation energy and frequency factor were independent of variations for the first reaction. In the case of the activation energy, the results showed that the high sensitivity of this parameter reflected the impact that temperature has on the representation of foamy oil behaviour. 8 refs., 2 tabs., 6 figs.
Equilibrium theory : A salient approach
Schalk, S.
1999-01-01
Whereas the neoclassical models in General Equilibrium Theory focus on the existence of separate commodities, this thesis regards 'bundles of trade' as the unit objects of exchange. Apart from commodities and commodity bundles in the neoclassical sense, the term `bundle of trade' includes, for
Brignole, Esteban Alberto
2013-01-01
Traditionally, the teaching of phase equilibria emphasizes the relationships between the thermodynamic variables of each phase in equilibrium rather than its engineering applications. This book changes the focus from the use of thermodynamics relationships to compute phase equilibria to the design and control of the phase conditions that a process needs. Phase Equilibrium Engineering presents a systematic study and application of phase equilibrium tools to the development of chemical processes. The thermodynamic modeling of mixtures for process development, synthesis, simulation, design and
Biesheuvel, P.M.; Veen, van der M.; Norde, W.
2005-01-01
The equilibrium adsorption of polyelectrolytes with multiple types of ionizable groups is described using a modified Poisson-Boltzmann equation including charge regulation of both the polymer and the interface. A one-dimensional mean-field model is used in which the electrostatic potential is
Biesheuvel, PM; van der Veen, M; Norde, W
2005-01-01
The equilibrium adsorption of polyelectrolytes with multiple types of ionizable groups is described using a modified Poisson-Boltzrnann equation including charge regulation of both the polymer and the interface. A one-dimensional mean-field model is used in which the electrostatic potential is
Non-Markovian Persistence at the PC point of a 1d non-equilibrium kinetic Ising model
Menyhard, N; Menyhard, Nora; Odor, Geza
1997-01-01
One-dimensional non-equilibrium kinetic Ising models evolving under the competing effect of spin flips at zero temperature and nearest neighbour spin exchanges exhibiting a parity-conserving (PC) phase transition on the level of kinks are investigated here numerically from the point of view of the underlying spin system. The dynamical persistency exponent $\\Theta$ and the exponent $lambda$ characterising the two-time autocorrelation function of the total magnetization under non-equilibrium conditions are reported. It is found that the PC transition has strong effect: the process becomes non-Markovian and the above exponents exhibit drastic changes as compared to the Glauber-Ising case.
Westerterp, K.R.; Kuczynski, M.
1987-01-01
The theoretical background for a novel, countercurrent gas—solid—solid trickle flow reactor for equilibrium gas reactions is presented. A one-dimensional, steady-state reactor model is developed. The influence of the various process parameters on the reactor performance is discussed. The physical
Zhou, Y.; Ji, Y.
2013-01-01
Precipitation is an important operation in biopharmaceutical purification yet the mechanism of protein precipitation in multi-component solutions is not well understood. Existing models lack fundamental understanding of the process. In this paper, a new model describing how the protein solubility changes in the protein precipitation is proposed and is based on the phase equilibrium of the light liquid phase and dense solid phase. The model structure is generic and robust. It adequately reflec...
Directory of Open Access Journals (Sweden)
Ana Mehl
2011-01-01
Full Text Available Phase behavior of systems composed by supercritical carbon dioxide and ethanol is of great interest, especially in the processes involving supercritical extraction in which ethanol is used as a cosolvent. The development of an apparatus, which is able to perform the measurements of vapor-liquid equilibrium (VLE at high pressure using a combination of the visual and the acoustic methods, was successful and was proven to be suited for determining the isothermal VLE data of this system. The acoustic method, based on the variation of the amplitude of an ultra-sound signal passing through a mixture during a phase transition, was applied to investigate the phase equilibria of the system carbon dioxide + ethanol at temperatures ranging from 298.2 K to 323.2 K and pressures from 3.0 MPa to 9.0 MPa. The VLE data were correlated with Peng-Robinson equation of state combined with two different mixing rules and the SAFT equations of state as well. The compositions calculated with the models are in good agreement with the experimental data for the isotherms evaluated.
THERIAK_D: An add-on to implement equilibrium computations in geodynamic models
Duesterhoeft, Erik; Capitani, Christian
2013-11-01
This study presents the theory, applicability, and merits of the new THERIAK_D add-on for the open source Theriak/Domino software package. The add-on works as an interface between Theriak and user-generated scripts, providing the opportunity to process phase equilibrium computation parameters in a programming environment (e.g., C or MATLAB®). THERIAK_D supports a wide range of features such as calculating the solid rock density or testing the stability of mineral phases along any pressure-temperature (P-T) path and P-T grid. To demonstrate applicability, an example is given in which the solid rock density of a 2-D-temperature-pressure field is calculated, portraying a simplified subduction zone. Consequently, the add-on effectively combines thermodynamics and geodynamic modeling. The carefully documented examples could be easily adapted for a broad range of applications. THERIAK_D is free, and the program, user manual, and source codes may be downloaded from http://www.min.uni-kiel.de/˜ed/theriakd/.
Directory of Open Access Journals (Sweden)
Guohua Fang
2016-09-01
Full Text Available To alleviate increasingly serious water pollution and shortages in developing countries, various kinds of policies have been implemented by local governments. It is vital to quantify and evaluate the performance and potential economic impacts of these policies. This study develops a Computable General Equilibrium (CGE model to simulate the regional economic and environmental effects of discharge fees. Firstly, water resources and water environment factors are separated from the input and output sources of the National Economic Production Department. Secondly, an extended Social Accounting Matrix (SAM of Jiangsu province is developed to simulate various scenarios. By changing values of the discharge fees (increased by 50%, 100% and 150%, three scenarios are simulated to examine their influence on the overall economy and each industry. The simulation results show that an increased fee will have a negative impact on Gross Domestic Product (GDP. However, waste water may be effectively controlled. Also, this study demonstrates that along with the economic costs, the increase of the discharge fee will lead to the upgrading of industrial structures from a situation of heavy pollution to one of light pollution which is beneficial to the sustainable development of the economy and the protection of the environment.
A non-equilibrium ionization model of the Local Bubble (I)
de Avillez, Miguel A
2012-01-01
Aims. We present the first high-resolution non-equilibrium ionization simulation of the joint evolution of the Local Bubble (LB) and Loop I superbubbles in the turbulent supernova-driven interstellar medium (ISM). The time variation and spatial distribution of the Li-like ions Civ, Nv, and Ovi inside the LB are studied in detail. Methods. This work uses the parallel adaptive mesh refinement code EAF-PAMR coupled to the newly developed atomic and molecular plasma emission module E(A+M)PEC, featuring the time-dependent calculation of the ionization structure of H through Fe, using the latest revision of solar abundances. The finest AMR resolution is 1 pc within a grid that covers a representative patch of the Galactic disk (with an area of 1 kpc^2 in the midplane) and halo (extending up to 10 kpc above and below the midplane). Results. The evolution age of the LB is derived by the match between the simulated and observed absorption features of the Li-like ions Civ, Nv, and Ovi . The modeled LB current evolution...
Prediction of shear bands in sand based on granular flow model and two-phase equilibrium
Institute of Scientific and Technical Information of China (English)
张义同; 齐德瑄; 杜如虚; 任述光
2008-01-01
In contrast to the traditional interpretation of shear bands in sand as a bifurcation problem in continuum mechanics,shear bands in sand are considered as high-strain phase(plastic phase) of sand and the materials outside the bands are still in low-strain phase(elastic phase),namely,the two phases of sand can coexist under certain condition.As a one-dimensional example,the results show that,for materials with strain-softening behavior,the two-phase solution is a stable branch of solutions,but the method to find two-phase solutions is very different from the one for bifurcation analysis.The theory of multi-phase equilibrium and the slow plastic flow model are applied to predict the formation and patterns of shear bands in sand specimens,discontinuity of deformation gradient and stress across interfaces between shear bands and other regions is considered,the continuity of displacements and traction across interfaces is imposed,and the Maxwell relation is satisfied.The governing equations are deduced.The critical stress for the formation of a shear band,both the stresses and strains inside the band and outside the band,and the inclination angle of the band can all be predicted.The predicted results are consistent with experimental measurements.
Equilibrium segregation patterns and alloying in Cu/Ni nanoparticles: Experiments versus modeling
Hennes, M.; Buchwald, J.; Ross, U.; Lotnyk, A.; Mayr, S. G.
2015-06-01
We analyze the segregation behavior of bimetallic nanoparticles (NPs) with moderate miscibility gap by applying a combined experimental/simulation approach to Cu/Ni as a model system. Using a hybrid molecular dynamics/Metropolis Monte Carlo algorithm (MD/MMC) based on the embedded atom method (EAM), we derive the equilibrium distribution of atomic species in the clusters for varying concentrations and particle structures. To cross-check the predictive power of our approach, we compare these results with modified EAM (MEAM) and density functional theory based ab initio calculations. This permits to identify possible shortcomings of the EAM when used to describe bimetallic NPs. Additionally, we isolate vibrational entropy contributions to the free energy of the NPs and special focus is put on the possibility of entropic stabilization of segregated versus solid solution NPs. Finally, we complement our simulations by experimental results, which are obtained by studying the behavior of plasma gas condensation synthesized Ni@Cu core-shell (CS) particles upon annealing.
Non-equilibrium relaxation in a two-dimensional stochastic lattice Lotka-Volterra model
Chen, Sheng; Täuber, Uwe C.
We employ Monte Carlo simulations to study a stochastic Lotka-Volterra model on a two-dimensional square lattice with periodic boundary conditions. There are stable states when the predators and prey coexist. If the local prey carrying capacity is finite, there emerges an extinction threshold for the predator population at a critical value of the predation rate. We investigate the non-equilibrium relaxation of the predator density in the vicinity of this critical point. The expected power law dependence between the relaxation time and predation rate is observed (critical slowing down). The numerically determined associated critical exponents are in accord with the directed percolation universality class. Following a sudden predation rate change to its critical value, one observes critical aging for the predator density autocorrelation function with a universal scaling exponent. This aging scaling signature of the absorbing state phase transition emerges at significantly earlier times than stationary critical power laws, and could thus serve as an advanced indicator of the population's proximity to its extinction threshold. This research is supported by the U. S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering under Award DE-FG02-09ER46613.
Non-equilibrium relaxation in a stochastic lattice Lotka-Volterra model
Chen, Sheng; Täuber, Uwe C.
2016-04-01
We employ Monte Carlo simulations to study a stochastic Lotka-Volterra model on a two-dimensional square lattice with periodic boundary conditions. If the (local) prey carrying capacity is finite, there exists an extinction threshold for the predator population that separates a stable active two-species coexistence phase from an inactive state wherein only prey survive. Holding all other rates fixed, we investigate the non-equilibrium relaxation of the predator density in the vicinity of the critical predation rate. As expected, we observe critical slowing-down, i.e., a power law dependence of the relaxation time on the predation rate, and algebraic decay of the predator density at the extinction critical point. The numerically determined critical exponents are in accord with the established values of the directed percolation universality class. Following a sudden predation rate change to its critical value, one finds critical aging for the predator density autocorrelation function that is also governed by universal scaling exponents. This aging scaling signature of the active-to-absorbing state phase transition emerges at significantly earlier times than the stationary critical power laws, and could thus serve as an advanced indicator of the (predator) population’s proximity to its extinction threshold.
Non-equilibrium relaxation in a stochastic lattice Lotka-Volterra model.
Chen, Sheng; Täuber, Uwe C
2016-04-19
We employ Monte Carlo simulations to study a stochastic Lotka-Volterra model on a two-dimensional square lattice with periodic boundary conditions. If the (local) prey carrying capacity is finite, there exists an extinction threshold for the predator population that separates a stable active two-species coexistence phase from an inactive state wherein only prey survive. Holding all other rates fixed, we investigate the non-equilibrium relaxation of the predator density in the vicinity of the critical predation rate. As expected, we observe critical slowing-down, i.e., a power law dependence of the relaxation time on the predation rate, and algebraic decay of the predator density at the extinction critical point. The numerically determined critical exponents are in accord with the established values of the directed percolation universality class. Following a sudden predation rate change to its critical value, one finds critical aging for the predator density autocorrelation function that is also governed by universal scaling exponents. This aging scaling signature of the active-to-absorbing state phase transition emerges at significantly earlier times than the stationary critical power laws, and could thus serve as an advanced indicator of the (predator) population's proximity to its extinction threshold.
Directory of Open Access Journals (Sweden)
M. Venkata Ramanan
2008-09-01
Full Text Available Cashew nut shell, a waste product obtained during deshelling of cashew kernels, had in the past been deemed unfit as a fuel for gasification owing to its high occluded oil content. The oil, a source of natural phenol, oozes upon gasification, thereby clogging the gasifier throat, downstream equipment and associated utilities with oil, resulting in ineffective gasification and premature failure of utilities due to its corrosive characteristics. To overcome this drawback, the cashew shells were de-oiled by charring in closed chambers and were subsequently gasified in an autothermal downdraft gasifier. Equilibrium modeling was carried out to predict the producer gas composition under varying performance influencing parameters, viz., equivalence ratio (ER, reaction temperature (RT and moisture content (MC. The results were compared with the experimental output and are presented in this paper. The model is quite satisfactory with the experimental outcome at the ER applicable to gasification systems, i.e., 0.15 to 0.30. The results show that the mole fraction of (i H2, CO and CH4 decreases while (N2 + H2O and CO2 increases with ER, (ii H2 and CO increases while CH4, (N2 + H2O and CO2 decreases with reaction temperature, (iii H2, CH4, CO2 and (N2 + H2O increases while CO decreases with moisture content. However at an equivalence ratio less than 0.15, the model predicts an unrealistic composition and is observed to be non valid below this ER.
Modelled glacier equilibrium line altitudes during the mid-Holocene in the southern mid-latitudes
Bravo, C.; Rojas, M.; Anderson, B. M.; Mackintosh, A. N.; Sagredo, E.; Moreno, P. I.
2015-11-01
Glacier behaviour during the mid-Holocene (MH, 6000 years BP) in the Southern Hemisphere provides observational data to constrain our understanding of the origin and propagation of palaeoclimate signals. In this study we examine the climatic forcing of glacier response in the MH by evaluating modelled glacier equilibrium line altitudes (ELAs) and climatic conditions during the MH compared with pre-industrial time (PI, year 1750). We focus on the middle latitudes of the Southern Hemisphere, specifically Patagonia and the South Island of New Zealand. Climate conditions for the MH were obtained from PMIP2 model simulations, which in turn were used to force a simple glacier mass balance model to simulate changes in ELA. In Patagonia, the models simulate colder conditions during the MH in austral summer (-0.2 °C), autumn (-0.5 °C), and winter (-0.4), and warmer temperatures (0.2 °C) during spring. In the Southern Alps the models show colder MH conditions in autumn (-0.7 °C) and winter (-0.4 °C), warmer conditions in spring (0.3 °C), and no significant change in summer temperature. Precipitation does not show significant changes but exhibits a seasonal shift, with less precipitation from April to September and more precipitation from October to April during the MH in both regions. The mass balance model simulates a climatic ELA that is 15-33 m lower during the MH compared with PI conditions. We suggest that the main causes of this difference are driven mainly by colder temperatures associated with the MH simulation. Differences in temperature have a dual effect on glacier mass balance: (i) less energy is available for ablation during summer and early autumn and (ii) lower temperatures cause more precipitation to fall as snow rather than rain in late autumn and winter, resulting in more accumulation and higher surface albedo. For these reasons, we postulate that the modelled ELA changes, although small, may help to explain larger glacier extents observed by 6000
INTERIOR MODELS OF SATURN: INCLUDING THE UNCERTAINTIES IN SHAPE AND ROTATION
Energy Technology Data Exchange (ETDEWEB)
Helled, Ravit [Department of Geophysics, Atmospheric and Planetary Sciences, Tel-Aviv University, Tel-Aviv (Israel); Guillot, Tristan [Universite de Nice-Sophia Antipolis, Observatoire de la Cote d' Azur, CNRS UMR 7293, BP 4229, F-06304 Nice (France)
2013-04-20
The accurate determination of Saturn's gravitational coefficients by Cassini could provide tighter constraints on Saturn's internal structure. Also, occultation measurements provide important information on the planetary shape which is often not considered in structure models. In this paper we explore how wind velocities and internal rotation affect the planetary shape and the constraints on Saturn's interior. We show that within the geodetic approach the derived physical shape is insensitive to the assumed deep rotation. Saturn's re-derived equatorial and polar radii at 100 mbar are found to be 54,445 {+-} 10 km and 60,365 {+-} 10 km, respectively. To determine Saturn's interior, we use one-dimensional three-layer hydrostatic structure models and present two approaches to include the constraints on the shape. These approaches, however, result in only small differences in Saturn's derived composition. The uncertainty in Saturn's rotation period is more significant: with Voyager's 10{sup h}39{sup m} period, the derived mass of heavy elements in the envelope is 0-7 M{sub Circled-Plus }. With a rotation period of 10{sup h}32{sup m}, this value becomes <4 M{sub Circled-Plus }, below the minimum mass inferred from spectroscopic measurements. Saturn's core mass is found to depend strongly on the pressure at which helium phase separation occurs, and is estimated to be 5-20 M{sub Circled-Plus }. Lower core masses are possible if the separation occurs deeper than 4 Mbar. We suggest that the analysis of Cassini's radio occultation measurements is crucial to test shape models and could lead to constraints on Saturn's rotation profile and departures from hydrostatic equilibrium.
Shapiro, Paul R.; Iliev, Ilian T.; Raga, Alejandro C.
1999-07-01
The post-collapse structure of objects that form by gravitational condensation out of the expanding cosmological background universe is a key element in the theory of galaxy formation. Towards this end, we have reconsidered the outcome of the non-linear growth of a uniform, spherical density perturbation in an unperturbed background universe - the cosmological `top-hat' problem. We adopt the usual assumption that the collapse to infinite density at a finite time predicted by the top-hat solution is interrupted by a rapid virialization caused by the growth of small-scale inhomogeneities in the initial perturbation. We replace the standard description of the post-collapse object as a uniform sphere in virial equilibrium by a more self-consistent one as a truncated, non-singular, isothermal sphere in virial and hydrostatic equilibrium, including for the first time a proper treatment of the finite-pressure boundary condition on the sphere. The results differ significantly from both the uniform sphere and the singular isothermal sphere approximations for the post-collapse objects. The virial temperature that results is more than twice the previously used `standard value' of the post-collapse uniform sphere approximation, but 1.4 times smaller than that of the singular, truncated isothermal sphere approximation. The truncation radius is 0.554 times the radius of the top-hat at maximum expansion, and the ratio of the truncation radius to the core radius is 29.4, yielding a central density that is 514 times greater than at the surface and 1.8x10^4 times greater than that of the unperturbed background density at the epoch of infinite collapse predicted by the top-hat solution. For the top-hat fractional overdensity delta_L predicted by extrapolating the linear solution into the non-linear regime, the standard top-hat model assumes that virialization is instantaneous at delta_Ldelta_c=1.686 i.e. the epoch at which the non-linear top-hat reaches infinite density. The surface
Fuller, Robert G., Ed.; And Others
This is part of a series of 42 Calculus Based Physics (CBP) modules totaling about 1,000 pages. The modules include study guides, practice tests, and mastery tests for a full-year individualized course in calculus-based physics based on the Personalized System of Instruction (PSI). The units are not intended to be used without outside materials;…
Pusateri, Elise N.; Morris, Heidi E.; Nelson, Eric; Ji, Wei
2016-10-01
Atmospheric electromagnetic pulse (EMP) events are important physical phenomena that occur through both man-made and natural processes. Radiation-induced currents and voltages in EMP can couple with electrical systems, such as those found in satellites, and cause significant damage. Due to the disruptive nature of EMP, it is important to accurately predict EMP evolution and propagation with computational models. CHAP-LA (Compton High Altitude Pulse-Los Alamos) is a state-of-the-art EMP code that solves Maxwell's equations for gamma source-induced electromagnetic fields in the atmosphere. In EMP, low-energy, conduction electrons constitute a conduction current that limits the EMP by opposing the Compton current. CHAP-LA calculates the conduction current using an equilibrium ohmic model. The equilibrium model works well at low altitudes, where the electron energy equilibration time is short compared to the rise time or duration of the EMP. At high altitudes, the equilibration time increases beyond the EMP rise time and the predicted equilibrium ionization rate becomes very large. The ohmic model predicts an unphysically large production of conduction electrons which prematurely and abruptly shorts the EMP in the simulation code. An electron swarm model, which implicitly accounts for the time evolution of the conduction electron energy distribution, can be used to overcome the limitations exhibited by the equilibrium ohmic model. We have developed and validated an electron swarm model previously in Pusateri et al. (2015). Here we demonstrate EMP damping behavior caused by the ohmic model at high altitudes and show improvements on high-altitude, upward EMP modeling obtained by integrating a swarm model into CHAP-LA.
Equilibrium modeling of mono and binary sorption of Cu(II and Zn(II onto chitosan gel beads
Directory of Open Access Journals (Sweden)
Nastaj Józef
2016-12-01
Full Text Available The objective of the work are in-depth experimental studies of Cu(II and Zn(II ion removal on chitosan gel beads from both one- and two-component water solutions at the temperature of 303 K. The optimal process conditions such as: pH value, dose of sorbent and contact time were determined. Based on the optimal process conditions, equilibrium and kinetic studies were carried out. The maximum sorption capacities equaled: 191.25 mg/g and 142.88 mg/g for Cu(II and Zn(II ions respectively, when the sorbent dose was 10 g/L and the pH of a solution was 5.0 for both heavy metal ions. One-component sorption equilibrium data were successfully presented for six of the most useful three-parameter equilibrium models: Langmuir-Freundlich, Redlich-Peterson, Sips, Koble-Corrigan, Hill and Toth. Extended forms of Langmuir-Freundlich, Koble-Corrigan and Sips models were also well fitted to the two-component equilibrium data obtained for different ratios of concentrations of Cu(II and Zn(II ions (1:1, 1:2, 2:1. Experimental sorption data were described by two kinetic models of the pseudo-first and pseudo-second order. Furthermore, an attempt to explain the mechanisms of the divalent metal ion sorption process on chitosan gel beads was undertaken.
General Equilibrium in a Nutshell: An Explicit Function Example.
Yunker, James A.
1998-01-01
Describes a general equilibrium model that fills the gap between the general function models described in price-theory textbooks and the numerical practice of general equilibrium analysis used in contemporary policy assessment. This model uses explicit mathematical forms but general parameter values. Includes graphs and statistical tables. (MJP)
Johnson, R. J.; Ohara, N.
2014-12-01
Snow models in the field of hydrologic engineering have barely incorporated the long-term effect of the inter-annual snow storage such as glaciers because the time scale of glacier dynamics is much longer than those of river flow and seasonal snowmelt. This study proposes an appropriate treatment for inland glaciers as systems in dynamic equilibrium that stay constant under a static climate condition. It is supposed that the snow/ice vertical movement from high elevation areas to valleys (lower elevation areas) by means of wind re-distribution, avalanches, and glaciation, may be considered as an equilibrator of the glacier system because it stimulates snow/ice ablation. The implicit physically-based modeling of such a dynamic equilibrium snow system is introduced and discussed for the long-term snow simulation at a regional scale. The developed model has been coupled with the Weather Research and Forecasting (WRF) model to compute the snow surface energy balance.
Duc, Linh Do; Horák, Vladimír; Kulish, Vladimir; Lukáč, Tomáš
2017-01-01
Carbon dioxide is widely used as the power gas in the gas guns community due to its ease of handling, storability at room temperature, and high vapor pressure depending only upon temperature, but not a tank size, as long as some liquid carbon dioxide remains in the tank. This high vapor pressure can be used as the pressurant, making it what is referred to as a self-pressurising propellant. However, as a two-phase substance, carbon dioxide does have its drawbacks: (1) vaporization of liquefied CO2 inside a tank when shooting rapidly or a lot causes the tank to get cool, resulting in pressure fluctuations that makes the gun's performance and accuracy worse, (2) solid carbon dioxide that is also known as dry ice can appear on the output valve of the tank while shooting and it can cause damage or slow the gun's performance down, if it works its way into some control components, including the barrel of the gun. Hence, it is crucial to obtain a scientific understanding of carbon dioxide behavior and further the discharge characteristics of a wide range of pressure-tank configurations. For the purpose of satisfying this goal, a comprehensive discharge mathematical model for carbon dioxide tank dynamics is required. In this paper, the possibility to develop an advanced non-equilibrium model of depressurization in two-phase fluids is discussed.
Directory of Open Access Journals (Sweden)
Gian Paolo Beretta
2008-08-01
Full Text Available A rate equation for a discrete probability distribution is discussed as a route to describe smooth relaxation towards the maximum entropy distribution compatible at all times with one or more linear constraints. The resulting dynamics follows the path of steepest entropy ascent compatible with the constraints. The rate equation is consistent with the Onsager theorem of reciprocity and the fluctuation-dissipation theorem. The mathematical formalism was originally developed to obtain a quantum theoretical unification of mechanics and thermodinamics. It is presented here in a general, non-quantal formulation as a part of an effort to develop tools for the phenomenological treatment of non-equilibrium problems with applications in engineering, biology, sociology, and economics. The rate equation is also extended to include the case of assigned time-dependences of the constraints and the entropy, such as for modeling non-equilibrium energy and entropy exchanges.
Beretta, Gian P.
2008-09-01
A rate equation for a discrete probability distribution is discussed as a route to describe smooth relaxation towards the maximum entropy distribution compatible at all times with one or more linear constraints. The resulting dynamics follows the path of steepest entropy ascent compatible with the constraints. The rate equation is consistent with the Onsager theorem of reciprocity and the fluctuation-dissipation theorem. The mathematical formalism was originally developed to obtain a quantum theoretical unification of mechanics and thermodinamics. It is presented here in a general, non-quantal formulation as a part of an effort to develop tools for the phenomenological treatment of non-equilibrium problems with applications in engineering, biology, sociology, and economics. The rate equation is also extended to include the case of assigned time-dependences of the constraints and the entropy, such as for modeling non-equilibrium energy and entropy exchanges.
Neelin, J David; Peters, Ole; Lin, Johnny W-B; Hales, Katrina; Holloway, Christopher E
2008-07-28
Convective quasi-equilibrium (QE) has for several decades stood as a key postulate for parametrization of the impacts of moist convection at small scales upon the large-scale flow. Departures from QE have motivated stochastic convective parametrization, which in its early stages may be viewed as a sensitivity study. Introducing plausible stochastic terms to modify the existing convective parametrizations can have substantial impact, but, as for so many aspects of convective parametrization, the results are sensitive to details of the assumed processes. We present observational results aimed at helping to constrain convection schemes, with implications for each of conventional, stochastic or 'superparametrization' schemes. The original vision of QE due to Arakawa fares well as a leading approximation, but with a number of updates. Some, like the imperfect connection between the boundary layer and the free troposphere, and the importance of free-tropospheric moisture to buoyancy, are quantitatively important but lie within the framework of ensemble-average convection slaved to the large scale. Observations of critical phenomena associated with a continuous phase transition for precipitation as a function of water vapour and temperature suggest a more substantial revision. While the system's attraction to the critical point is predicted by QE, several fundamental properties of the transition, including high precipitation variance in the critical region, need to be added to the theory. Long-range correlations imply that this variance does not reduce quickly under spatial averaging; scaling associated with this spatial averaging has potential implications for superparametrization. Long tails of the distribution of water vapour create relatively frequent excursions above criticality with associated strong precipitation events.
Global asymptotic stability of positive equilibrium in a 3-species cooperating model with time delay
Institute of Scientific and Technical Information of China (English)
WANG Chang-you
2007-01-01
The asymptotic behavior of the time-dependent solution for a 3-species cooperating model was investigated with the effects of both diffusion and time delay taken into consideration. We proved the global asymptotic stability of a positive steady-state solution to the model problem by using coupled upper and lower solutions for a more general reaction-diffusion system that gives a common framework for 3-species cooperating model problems. The result of global asymptotic stability implies that the model system coexistence is permanent. Some global asymptotic stability results for 2-species cooperating reaction-diffusion systems are included in the discussion, and some known results are extended.
Neuweiler, I.; Dentz, M.; Erdal, D.
2012-04-01
Infiltration into dry strongly heterogeneous media, such as fractured rocks, can often not be modelled by a standard Richards equation with homogeneous parameters, as the averaged water content is not in equilibrium with the averaged pressure. Often, double continua approaches are used for such cases. We describe infiltration into strongly heterogeneous media by a Richards model for the mobile domain, that is characterized by a memory kernel that encodes the local mass transfer dynamics as well as the geometry of the immobile zone. This approach is based on the assumption that capillary flow can be approximated as diffusion. We demonstrate that this approximation is in many cases justified. Comparison of the model predictions to the results of numerical simulations of infiltration into vertically layered media shows that the non-local approach describes well non-equilibrium effects due to mass transfer between high and low conductivity zones.
DEFF Research Database (Denmark)
Hosokawa, Yoshifumi; Yamada, Kazuo; Johannesson, Björn
2011-01-01
In this study, a coupled multi-species transport and chemical equilibrium model has been established. The model is capable of predicting time dependent variation of pore solution and solid-phase composition in concrete. Multi-species transport approaches, based on the Poisson–Nernst–Planck (PNP......) theory alone, not involving chemical processes, have no real practical interest since the chemical action is very dominant for cement based materials. Coupled mass transport and chemical equilibrium models can be used to calculate the variation in pore solution and solid-phase composition when using...... by using the PHREEQC program. The coupling between the transport part and chemical part of the problem is tackled by using a sequential operator splitting technique and the calculation results are verified by comparing the elemental spacial distribution in concrete measured by the electron probe...
Grodzka, P.; Facemire, B.
1977-01-01
Three investigations conducted aboard Skylab IV and Apollo-Soyuz involved phenomena that are of interest to the biochemistry community. The formaldehyde clock reaction and the equilibrium shift reaction experiments conducted aboard Apollo Soyuz demonstrate the effect of low-g foams or air/liquid dispersions on reaction rate and chemical equilibrium. The electrodeposition reaction experiment conducted aboard Skylab IV demonstrate the effect of a low-g environment on an electrochemical displacement reaction. The implications of the three space experiments for various applications are considered.
Numerical modeling of two-phase high speed jet with non-equilibrium solid phase crystallization
Molchanov, A. M.; Yanyshev, D. S.; Bykov, L. V.
2016-11-01
The main purpose of the paper is to demonstrate that the Euler approach is fully applicable to the multiphase flows with discrete phase undergoing phase transitions. It is carried out using the example of a jet flow with aluminium oxide particles non-equilibrium crystallization. The jet is strongly underexpanded. The non-equilibrium molecular effects are being taken into account. The obtained results of the simulations are in good agreement with the works of the other authors. The developed Euler approach proved itself to be the most robust in flows with complex flow geometry.
Energy Technology Data Exchange (ETDEWEB)
Vilar, Vitor J.P. [Laboratory of Separation and Reaction Engineering (LSRE), Departamento de Engenharia Quimica, Faculdade de Engenharia da Universidade do Porto, Rua Dr. Roberto Frias, 4200-465 Porto (Portugal); Botelho, Cidalia M.S. [Laboratory of Separation and Reaction Engineering (LSRE), Departamento de Engenharia Quimica, Faculdade de Engenharia da Universidade do Porto, Rua Dr. Roberto Frias, 4200-465 Porto (Portugal); Boaventura, Rui A.R. [Laboratory of Separation and Reaction Engineering (LSRE), Departamento de Engenharia Quimica, Faculdade de Engenharia da Universidade do Porto, Rua Dr. Roberto Frias, 4200-465 Porto (Portugal)]. E-mail: bventura@fe.up.pt
2007-05-08
Pb(II) biosorption onto algae Gelidium, algal waste from agar extraction industry and a composite material was studied. Discrete and continuous site distribution models were used to describe the biosorption equilibrium at different pH (5.3, 4 and 3), considering competition among Pb(II) ions and protons. The affinity distribution function of Pb(II) on the active sites was calculated by the Sips distribution. The Langmuir equilibrium constant was compared with the apparent affinity calculated by the discrete model, showing higher affinity for lead ions at higher pH values. Kinetic experiments were conducted at initial Pb(II) concentrations of 29-104 mg l{sup -1} and data fitted to pseudo-first Lagergren and second-order models. The adsorptive behaviour of biosorbent particles was modelled using a batch mass transfer kinetic model, which successfully predicts Pb(II) concentration profiles at different initial lead concentration and pH, and provides significant insights on the biosorbents performance. Average values of homogeneous diffusivity, D {sub h}, are 3.6 x 10{sup -8}; 6.1 x 10{sup -8} and 2.4 x 10{sup -8} cm{sup 2} s{sup -1}, respectively, for Gelidium, algal waste and composite material. The concentration of lead inside biosorbent particles follows a parabolic profile that becomes linear near equilibrium.
Vilar, Vítor J P; Botelho, Cidália M S; Boaventura, Rui A R
2007-05-08
Pb(II) biosorption onto algae Gelidium, algal waste from agar extraction industry and a composite material was studied. Discrete and continuous site distribution models were used to describe the biosorption equilibrium at different pH (5.3, 4 and 3), considering competition among Pb(II) ions and protons. The affinity distribution function of Pb(II) on the active sites was calculated by the Sips distribution. The Langmuir equilibrium constant was compared with the apparent affinity calculated by the discrete model, showing higher affinity for lead ions at higher pH values. Kinetic experiments were conducted at initial Pb(II) concentrations of 29-104 mgl(-1) and data fitted to pseudo-first Lagergren and second-order models. The adsorptive behaviour of biosorbent particles was modelled using a batch mass transfer kinetic model, which successfully predicts Pb(II) concentration profiles at different initial lead concentration and pH, and provides significant insights on the biosorbents performance. Average values of homogeneous diffusivity, D(h), are 3.6 x 10(-8); 6.1 x 10(-8) and 2.4 x 10(-8)cm(2)s(-1), respectively, for Gelidium, algal waste and composite material. The concentration of lead inside biosorbent particles follows a parabolic profile that becomes linear near equilibrium.
Ai, Cheng; Zhou, Jian; Zhang, Heng; Zhao, Xinbao; Pei, Yanling; Li, Shusuo; Gong, Shengkai
2016-01-01
The non-equilibrium solidification behaviors of five Ni-Al-Ta ternary model single crystal alloys with different Al contents were investigated by experimental analysis and theoretical calculation (by JMatPro) in this study. These model alloys respectively represented the γ' phase with various volume fractions (100%, 75%, 50%, 25% and 0%) at 900 °C. It was found that with decreasing Al content, liquidus temperature of experimental alloys first decreased and then increased. Meanwhile, the solidification range showed a continued downward trend. In addition, with decreasing Al content, the primary phases of non-equilibrium solidified model alloys gradually transformed from γ' phase to γ phase, and the area fraction of which first decreased and then increased. Moreover, the interdendritic/intercellular precipitation of model alloys changed from β phase (for 100% γ') to (γ+γ')Eutectic (for 75% γ'), (γ+γ')Eutectic+γ' (for 50% γ' and 25% γ') and none interdendritic precipitation (for 0% γ'), and the last stage non-equilibrium solidification sequence of model alloys was determined by the nominal Al content and different microsegregation behaviors of Al element.
Kachalov, V. V.; Molchanov, D. A.; Sokotushchenko, V. N.; Zaichenko, V. M.
2016-11-01
At the present time, a considerable part of the largest dry gas reservoirs in Russia are found in the stage of declining production, therefore active exploitation of gas-condensate fields will begin in the coming decades. There is a significant discrepancy between the project and the actual value of condensate recovery factor while producing reservoir of this type, which is caused by insufficient knowledge about non-equilibrium filtration mechanisms of gas-condensate mixtures in reservoir conditions. A system of differential equations to describe filtration process of two-phase multicomponent mixture for one-, two- and three-dimensional cases is presented in this work. The solution of the described system was made by finite-element method in the software package FlexPDE. Comparative distributions of velocities, pressures, saturations and phase compositions of three-component mixture along the reservoir model and in time in both cases of equilibrium and non-equilibrium filtration processes were obtained. Calculation results have shown that system deviation from the thermodynamic equilibrium increases gas phase flow rate and reduces liquid phase flow rate during filtration process of gas-condensate mixture.
Lindgren, Kristian; Olbrich, Eckehard
2017-08-01
We study the approach towards equilibrium in a dynamic Ising model, the Q2R cellular automaton, with microscopic reversibility and conserved energy for an infinite one-dimensional system. Starting from a low-entropy state with positive magnetisation, we investigate how the system approaches equilibrium characteristics given by statistical mechanics. We show that the magnetisation converges to zero exponentially. The reversibility of the dynamics implies that the entropy density of the microstates is conserved in the time evolution. Still, it appears as if equilibrium, with a higher entropy density is approached. In order to understand this process, we solve the dynamics by formally proving how the information-theoretic characteristics of the microstates develop over time. With this approach we can show that an estimate of the entropy density based on finite length statistics within microstates converges to the equilibrium entropy density. The process behind this apparent entropy increase is a dissipation of correlation information over increasing distances. It is shown that the average information-theoretic correlation length increases linearly in time, being equivalent to a corresponding increase in excess entropy.
Comparison of Vibrational Relaxation Modeling for Strongly Non-Equilibrium Flows
2014-01-01
145 .98 4396 V. Summary and Conclusions The form of two vibrational relaxation models that are commonly used in DSMC and CFD simula- tions have been...Technical Paper 3. DATES COVERED (From - To) Dec 2013 – Jan 2014 4. TITLE AND SUBTITLE Comparison of Vibrational Relaxation Modeling for Strongly Non...including experimental gas measurement techniques , shock layer vibration-dissociation coupling, and vibrational energy freezing in strong expansions
Measurements and non-local thermodynamic equilibrium modeling of mid-Z plasma emission
Energy Technology Data Exchange (ETDEWEB)
Jacquet, L., E-mail: laurent.jacquet@cea.fr; Primout, M.; Kaiser, P.; Clouët, J. F.; Girard, F.; Villette, B.; Reverdin, C.; Oudot, G. [CEA, DAM, DIF, F-91297 Arpajon (France)
2015-12-15
The x-ray yields from laser-irradiated thin foils of iron, copper, zinc, and germanium have been measured in the soft and multi-keV x-ray ranges at the OMEGA laser at the Laboratory for Laser Energetics. The incident laser power had a pre-pulse to enhance the x-ray emission of a 1 ns flat-top main pulse. The experimental results have been compared with post-shot simulations performed with the two-dimensional radiation-hydrodynamics code FCI2. A new non-local thermodynamic equilibrium model, NOO-RAD, have been incorporated into FCI2. In this approach, the plasma ionization state is in-line calculated by the atomic physics NOHEL package. In the soft x-ray bands, both simulations using RADIOM [M. Busquet, Phys. Fluids B 5, 4191 (1993)] and NOO-RAD clearly over-predict the powers and energies measured by a broad-band spectrometer. In one case (the iron foil), the discrepancy between the measured and simulated x-ray output is nevertheless significantly reduced when NOO-RAD is used in the simulations. In the multi-keV x-ray bands, the simulations display a strong sensitivity to the coupling between the electron thermal conductivity and the NLTE models, and for some particular combinations of these, provide a close match to the measured emission. The comparison between the measured and simulated H-like to He-like line-intensity ratios deduced from high-resolution spectra indicates higher experimental electron temperatures were achieved, compared to the simulated ones. Measurements of the plasma conditions have been achieved using the Thomson-scattering diagnostic. The electron temperatures are found to range from 3 to 5 keV at the end of the laser pulse and are greater than predicted by the simulations. The measured flow velocities are in reasonable agreement with the calculated ones. This last finding gives us confidence in our numerical predictions for the plasma parameters, which are over that time mainly determined by hydrodynamics, such as the mass densities and
DEFF Research Database (Denmark)
Awan, Javeed; Thomsen, Kaj; Coquelet, Christophe;
2010-01-01
In this work, vapor−liquid equilibrium (VLE) measurements of propyl mercaptan (PM) in pure water were performed at three different temperatures, (303, 323, and 365) K, with a pressure variation from (1 to 8) MPa. The total system pressure was maintained by CH4. The inlet mole fraction of propyl m...
First-principles modelling of scanning tunneling microscopy using non-equilibrium Green's functions
DEFF Research Database (Denmark)
Lin, H.P.; Rauba, J.M.C.; Thygesen, Kristian Sommer
2010-01-01
a novel STM simulation scheme based on non-equilibrium Green's functions (NEGF) and Wannier functions which is both accurate and very efficient. The main novelty of the scheme compared to the Bardeen and Tersoff-Hamann approaches is that the coupling to the infinite (macroscopic) electrodes is taken...
The Equilibrium Analysis of a Closed Economy Model with Government and Money Market Sector - II
Directory of Open Access Journals (Sweden)
Catalin Angelo Ioan
2012-10-01
Full Text Available In this paper,we will continue the study of the dynamic equilibrium solutions in thepurpose of investigating the dependence limits (potential output and interest rate limit.We find alsoan interesting linearrelation between the potential output and interest rate limit
Institute of Scientific and Technical Information of China (English)
Xun ZHU
2003-01-01
The classic two-level or equivalent two-level model that includes only the statistical equilibriumof radiative and thermal processes of excitation and quenching between two vibrational energy levelsis extended by adding chemical production to the rate equations. The modifications to the non-localthermodynamic equilibrium source function and cooling rate are parameterized by φc, which characterizesthe ratio of chemical production to collisional quenching. For applications of broadband emission of O3 at9.6 μm, the non-LTE effect of chemical production on the cooling rate and limb emission is proportionalto the ratio of O to O3. For a typical [O]/[O3], the maximum enhancements of limb radiance and coolingrate are about 15%-30% and 0.03-0.05 K day-1, respectively, both occurring near the mesopause regions.This suggests that the broadband limb radiance above ～80 km is sensitive to O3 density but not sensitiveto the direct cooling rate along the line-of-sight, which makes O3 retrieval feasible but the direct coolingrate retrieval difficult by using the O3 9.6 μm band limb emission.
Energy Technology Data Exchange (ETDEWEB)
Steiner, Martin; Karcher, Klaus; Nosske, Dietmar [Bundesamt fuer Strahlenschutz, Oberschleissheim (Germany)
2012-06-15
The radiation exposure after a short-term release of radioactive substances is often calculated assuming equilibrium conditions. An example is that of the German Incident Calculation Bases for nuclear power plants with pressurized water reactors. Here, the contamination of human milk is calculated using transfer factors. Applying this equilibrium model to incident situations raises the question whether baby's radiation exposure is adequately assessed. This contribution shows that compliance with the relevant dose limits of paragraph 49 of the German Radiation Protection Ordinance is ensured for design basis accidents on the assumption that the hypothetical breastfeeding period starts at the beginning of the activity release. Comparative analyses were performed against the biokinetic models applied by ICRP for radiation protection purposes, taking the reference nuclides {sup 137}Cs, {sup 90}Sr, {sup 131}I, {sup 241}Am and long-lived plutonium isotopes as examples. (orig.)
Nagapetyan, Tigran
2011-01-01
In this work we widespread statistical physics (chemical kinetic stochastic) approach to the investigation of macrosystems, arise in economic, sociology and traffic flow theory. The main line is a definition of equilibrium of macrosystem as most probable macrostate of invariant measure of Markov dynamic (corresponds to the macrosystem). We demonstrate new dynamical interpretations for the well known static model of correspondence matrix calculation. Based on this model we propose a best response dynamics for the Beckmann's traffic flow distribution model. We prove that this "natural" dynamic under quite general conditions converges to the Nash-Wardrop's equilibrium. After that we consider two interesting demonstration examples.
Directory of Open Access Journals (Sweden)
Jelena Jovanović
2010-03-01
Full Text Available The research is oriented on improvement of environmental management system (EMS using BSC (Balanced Scorecard model that presents strategic model of measurem ents and improvement of organisational performance. The research will present approach of objectives and environmental management me trics involvement (proposed by literature review in conventional BSC in "Ad Barska plovi dba" organisation. Further we will test creation of ECO-BSC model based on business activities of non-profit organisations in order to improve envir onmental management system in parallel with other systems of management. Using this approach we may obtain 4 models of BSC that includ es elements of environmen tal management system for AD "Barska plovidba". Taking into acc ount that implementation and evaluation need long period of time in AD "Barska plovidba", the final choice will be based on 14598 (Information technology - Software product evaluation and ISO 9126 (Software engineering - Product quality using AHP method. Those standards are usually used for evaluation of quality software product and computer programs that serve in organisation as support and factors for development. So, AHP model will be bas ed on evolution criteria based on suggestion of ISO 9126 standards and types of evaluation from two evaluation teams. Members of team & will be experts in BSC and environmental management system that are not em ployed in AD "Barska Plovidba" organisation. The members of team 2 will be managers of AD "Barska Plovidba" organisation (including manage rs from environmental department. Merging results based on previously cr eated two AHP models, one can obtain the most appropriate BSC that includes elements of environmental management system. The chosen model will present at the same time suggestion for approach choice including ecological metrics in conventional BSC model for firm that has at least one ECO strategic orientation.
Chaudhuri, Sarbajit; GUPTA, Manash Ranjan
2013-01-01
This paper makes a pioneering attempt to provide a theory of determination of interest rate in the informal credit market in a less developed economy in terms of a three-sector static deterministic general equilibrium model. There are two informal sectors which obtain production loans from a monopolistic moneylender and employ labour from the informal labour market. On the other hand, the formal sector employs labour at an institutionally fixed wage rate and takes loans from the competitive f...
Yavari, Morteza
2014-02-01
The aim of this paper is to generalize the results of the Feoli's formalism (A. Feoli et al., Nucl. Phys. B 705, 577 (2005)) for DNA structures. The exact solutions of the general equilibrium shape equations for a general power model of free energy are investigated using the Feoli's formalism. The free energy of B- to Z-DNA transition is also calculated in this formalism.
Directory of Open Access Journals (Sweden)
Manuel Alejandro Cardenete
2012-01-01
Full Text Available In this study we apply a multiplier decomposition methodology of a linear general equilibrium model based on the regional social accounting matrix to the Andalusian economy. The aim of this methodology is to separate the size of the different effects in terms of energy expenditure and total emissions generated by the whole productive system to satisfy the final demand of each branch of the Andalusian economy and the direct emissions generated to produce energy for each subsystem.
Indian Academy of Sciences (India)
Deepak Swami; P K Sharma; C S P Ojha
2014-12-01
In this paper, we have studied the behaviour of reactive solute transport through stratified porous medium under the influence of multi-process nonequilibrium transport model. Various experiments were carried out in the laboratory and the experimental breakthrough curves were observed at spatially placed sampling points for stratified porous medium. Batch sorption studies were also performed to estimate the sorption parameters of the material used in stratified aquifer system. The effects of distance dependent dispersion and tailing are visible in the experimental breakthrough curves. The presence of physical and chemical non-equilibrium are observed from the pattern of breakthrough curves. Multi-process non-equilibrium model represents the combined effect of physical and chemical non-ideality in the stratified aquifer system. The results show that the incorporation of distance dependent dispersivity in multi-process non-equilibrium model provides best fit of observed data through stratified porous media. Also, the exponential distance dependent dispersivity is more suitable for large distances and at small distances, linear or constant dispersivity function can be considered for simulating reactive solute in stratified porous medium.
Energy Technology Data Exchange (ETDEWEB)
Candia, Julian; Albano, Ezequiel V.
2001-06-01
The magnetic Eden model (MEM) [N. Vandewalle and M. Ausloos, Phys. Rev. E >50, R635 (1994)] with ferromagnetic interactions between nearest-neighbor spins is studied in (d+1)-dimensional rectangular geometries for d=1,2. In the MEM, magnetic clusters are grown by adding spins at the boundaries of the clusters. The orientation of the added spins depends on both the energetic interaction with already deposited spins and the temperature, through a Boltzmann factor. A numerical Monte Carlo investigation of the MEM has been performed and the results of the simulations have been analyzed using finite-size scaling arguments. As in the case of the Ising model, the MEM in d=1 is noncritical (only exhibits an ordered phase at T=0). In d=2 the MEM exhibits an order-disorder transition of second order at a finite temperature. Such transition has been characterized in detail and the relevant critical exponents have been determined. These exponents are in agreement (within error bars) with those of the Ising model in two dimensions. Further similarities between both models have been found by evaluating the probability distribution of the order parameter, the magnetization, and the susceptibility. Results obtained by means of extensive computer simulations allow us to put forward a conjecture that establishes a nontrivial correspondence between the MEM for the irreversible growth of spins and the equilibrium Ising model. This conjecture is certainly a theoretical challenge and its confirmation will contribute to the development of a framework for the study of irreversible growth processes.
Giner, Beatriz; Bandrés, Isabel; Carmen López, M.; Lafuente, Carlos; Galindo, Amparo
2007-10-01
A study of the phase equilibrium (experimental and modeled) of mixtures formed by a cyclic ether and haloalkanes has been derived. Experimental data for the isothermal vapor liquid equilibrium of mixtures formed by tetrahydrofuran and tetrahydropyran and isomeric chlorobutanes at temperatures of 298.15, 313.15, and 328.15K are presented. Experimental results have been discussed in terms of both molecular characteristics of pure compounds and potential intermolecular interaction between them using thermodynamic information of the mixtures obtained earlier. The statistical associating fluid theory for potential of variable range (SAFT-VR) approach together with standard combining rules without adjustable parameters has been used to model the phase equilibrium. Good agreement between experiment and the prediction is found with such a model. Mean absolute deviations for pressures are of the order of 1kPa, while less than 0.013mole fraction for vapor phase compositions. In order to improve the results obtained, a new modeling has been carried out by introducing a unique transferable parameter kij, which modifies the strength of the dispersion interaction between unlike components in the mixtures, and is valid for all the studied mixtures being not temperature or pressure dependent. This parameter together with the SAFT-VR approach provides a description of the vapor-liquid equilibrium of the mixtures that is in excellent agreement with the experimental data for most cases. The absolute deviations are of the order of 0.005mole fraction for vapor phase compositions and less than 0.3kPa for pressure, excepting for mixtures containing 2-chloro-2-methylpropane which deviations for pressure are larger. Results obtained in this work in the modeling of the phase equilibrium with the SAFT-VR equation of state have been compared to the ones obtained in a previous study when the approach was used to model similar mixtures with clear differences in the thermodynamic behavior. We
Stability of equilibrium and periodic solutions of a delay equation modeling leukemia
Ion, Anca-Veronica
2010-01-01
We consider a delay differential equation that occurs in the study of chronic myelogenous leukemia. After shortly reminding some previous results concerning the stability of equilibrium solutions, we concentrate on the study of stability of periodic solutions emerged by Hopf bifurcation from a certain equilibrium point. We give the algorithm for approximating a center manifold at a typical point (in the parameter space) of Hopf bifurcation (and an unstable manifold in the vicinity of such a point, where such a manifold exists). Then we find the normal form of the equation restricted to the center manifold, by computing the first Lyapunov coefficient. The normal form allows us to establish the stability properties of the periodic solutions occurred by Hopf bifurcation.
Defining an equilibrium state in global full-f gyrokinetic models
Energy Technology Data Exchange (ETDEWEB)
Dif-Pradalier, G.; Grandgirard, V.; Sarazin, Y.; Garbet, X.; Ghendrih, Ph. [CEA Cadarache, CEA/DSM/DRFC, EURATOM Assoc, F-13108 St Paul Les Durance, (France)
2008-07-01
This paper tackles the delicate choice of the initial distribution function in full-f gyrokinetic codes such as GYSELA 5D, aiming at predicting the turbulent transport level in low collisional tokamak plasmas. It is found, both analytically and numerically, that a Maxwellian distribution function with constant profiles on magnetic flux surfaces leads to the fast generation of a large scale electric field. Such a field opposes the up-down charge separation governed by the inhomogeneity of the equilibrium magnetic field. If large enough, the shearing rate induced by the resulting poloidal E * B velocity could efficiently reduce the plasma micro-instabilities which account for the development of the turbulence. Starting in the ab initio code GYSELA 5D from an equilibrium distribution function depending on motion invariants only is shown to cure such a problem. In this case, charge separation is counter-balanced by parallel flow, and the standard fluid force balance is recovered. (authors)
Defining an equilibrium state in global full-f gyrokinetic models
Dif-Pradalier, G.; Grandgirard, V.; Sarazin, Y.; Garbet, X.; Ghendrih, Ph.
2008-02-01
This paper tackles the delicate choice of the initial distribution function in full-f gyrokinetic codes such as G YSELA 5D, aiming at predicting the turbulent transport level in low collisional tokamak plasmas. It is found, both analytically and numerically, that a Maxwellian distribution function with constant profiles on magnetic flux surfaces leads to the fast generation of a large scale electric field. Such a field opposes the up-down charge separation governed by the inhomogeneity of the equilibrium magnetic field. If large enough, the shearing rate induced by the resulting poloidal E×B velocity could efficiently reduce the plasma micro-instabilities which account for the development of the turbulence. Starting in the ab initio code G YSELA 5 D from an equilibrium distribution function depending on motion invariants only is shown to cure such a problem. In this case, charge separation is counter-balanced by parallel flow, and the standard fluid force balance is recovered.
Non-equilibrium Landauer transport model for Hawking radiation from a black hole
Nation, P. D.; Blencowe, M. P.; Nori, Franco
2012-03-01
We propose that the Hawking radiation energy and entropy flow rates from a black hole can be viewed as a one-dimensional (1D), non-equilibrium Landauer transport process. Support for this viewpoint comes from previous calculations invoking conformal symmetry in the near-horizon region, which give radiation rates that are identical to those of a single 1D quantum channel connected to a thermal reservoir at the Hawking temperature. The Landauer approach shows in a direct way the particle statistics independence of the energy and entropy fluxes of a black hole radiating into vacuum, as well as one near thermal equilibrium with its environment. As an application of the Landauer approach, we show that Hawking radiation gives a net entropy production that is 50% larger than that obtained assuming standard 3D emission into vacuum.
Measurement and Modelling of Phase Equilibrium of Oil - Water - Polar Chemicals
DEFF Research Database (Denmark)
Frost, Michael Grynnerup
. Thesechemicals belong to different families like alcohols, glycols, alkanolamines, surfactants andpolymers. They have various functions, e.g., methanol and MEG are used as gas hydrate inhibitors,surfactants are used to lower interfacial tension between crude oil and microemulsion and polymersin a polymer......-waterflooding process act primarily as thickeners. The main purpose of this work, focusing on the phase equilibrium of complex systems containingthermodynamic gas hydrate inhibitors, is to give a solid contribution in bridging the existing gaps inwhat experimental data is concerned. This was achieved not just...... with the measurement of newexperimental data, but through the development of new experimental equipment for the study ofmulti-phase equilibrium. In addition to measurement of well-defined systems, LLE have beenmeasured for North Sea oils with MEG and water. The work can be split up into two parts: Experimental: VLE...
Directory of Open Access Journals (Sweden)
Katalin Martinás
2007-02-01
Full Text Available A microeconomic, agent based framework to dynamic economics is formulated in a materialist approach. An axiomatic foundation of a non-equilibrium microeconomics is outlined. Economic activity is modelled as transformation and transport of commodities (materials owned by the agents. Rate of transformations (production intensity, and the rate of transport (trade are defined by the agents. Economic decision rules are derived from the observed economic behaviour. The non-linear equations are solved numerically for a model economy. Numerical solutions for simple model economies suggest that the some of the results of general equilibrium economics are consequences only of the equilibrium hypothesis. We show that perfect competition of selfish agents does not guarantee the stability of economic equilibrium, but cooperativity is needed, too.
Equilibrium microphase separation in the two-leaflet model of lipid membranes
Reigada, Ramon
2015-01-01
A novel two-leaflet description of lipid membranes is proposed. Within its framework, phase separation phenomena in multicomponent biological membranes are analyzed. As we show, interactions between the leaflets tend to suppress macroscopic phase segregation (i.e., complete demixing of lipids) in such systems. Instead, microphase separation characterized by formation of equilibrium nanoscale domains can take place. The phase diagram is constructed and numerical simulations revealing nanostructures of different morphology are performed.
Modeling the effect of surface forces on the equilibrium liquid profile of a capillary meniscus.
Kuchin, Igor V; Matar, Omar K; Craster, Richard V; Starov, Victor M
2014-08-28
The equilibrium profile of a capillary meniscus formed under combined action of disjoining/conjoining and capillarity pressures is investigated. Attention is focused on the shape of a transition zone between a spherical meniscus and a thin liquid film in front of the meniscus. The Poisson-Boltzmann equation is used for calculations of electrostatic contribution to the disjoining/conjoining pressure and the liquid shape inside the transition zone. Both complete and partial wetting conditions are investigated.
Smith, Richard D; Keogh-Brown, Marcus R; Barnett, Tony
2011-07-01
There is concern regarding the impact that a global infectious disease pandemic might have, especially the economic impact in the current financial climate. However, preparedness planning concentrates more upon population health and maintaining a functioning health sector than on the wider economic impact. We developed a single country Computable General Equilibrium model to estimate the economic impact of pandemic influenza (PI) and associated policies. While the context for this development was the United Kingdom, there are lessons to be drawn for application of this methodology, as well as indicative results, to other contexts. Disease scenarios were constructed from an epidemiological model which estimated case fatality rates (mild, moderate and severe) as 0.06%, 0.18% and 0.35%. A clinical attack rate of 35% was also used to produce influenza scenarios, together with preparedness policies, including antivirals and school closure, and the possible prophylactic absence of workers. U.K. cost estimates (in Sterling) are presented, together with relative percentage impacts applicable to similar large economies. Percentage/cost estimates suggest PI would reduce GDP by 0.3% (£ 3.5 bn), 0.4% (£ 5 bn) and 0.6% (£ 7.4 bn) respectively for the three disease scenarios. However, the impact of PI itself is smaller than disease mitigation policies: combining school closure with prophylactic absenteeism yields percentage/cost effects of 1.1% (£ 14.7 bn), 1.3% (£ 16.3 bn) and 1.4% (£ 18.5 bn) respectively for the three scenarios. Sensitivity analysis shows little variability with changes in disease parameters but notable changes with variations in school closure and prophylactic absenteeism. The most severe sensitivity scenario results in a 2.9% (£ 37.4 bn), 3.2% (£ 41.4 bn) and 3.7% (£ 47.5 bn) loss to GDP respectively for the three scenarios.
Shapiro, P R; Raga, A C; Shapiro, Paul R.; Iliev, Ilian; Raga, Alejandro C.
1998-01-01
The postcollapse structure of objects which form by gravitational condensation out of the expanding cosmological background universe is a key element in the theory of galaxy formation. Towards this end, we have reconsidered the outcome of the nonlinear growth of a uniform, spherical density perturbation in an unperturbed background universe - the cosmological ``top-hat'' problem. We adopt the usual assumption that the collapse to infinite density at a finite time predicted by the top-hat solution is interrupted by a rapid virialization caused by the growth of small-scale inhomogeneities in the initial perturbation. We replace the standard description of the postcollapse object as a uniform sphere in virial equilibrium by a more self-consistent one as a truncated, nonsingular, isothermal sphere in virial and hydrostatic equilibrium, including for the first time a proper treatment of the finite-pressure boundary condition on the sphere. The results differ significantly from both the uniform sphere and the singu...
A study of a hamiltonian model for martensitic phase transformations including microkinetic energy
Theil, F
1998-01-01
How can a system in a macroscopically stable state explore energetically more favorable states, which are far away from the current equilibrium state? Based on continuum mechanical considerations we derive a Boussinesq-type equation which models the dynamics of martensitic phase transformations. The solutions of the system, which we refer to as microkinetically regularized wave equation exhibit strong oscillations after short times, thermalization can be confirmed. That means that macroscopic fluctuations of the solutions decay at the benefit of microscopic fluctuations. First analytical and numerical results on the propagation of phase boundaries and thermalization effects are presented. Despite the fact that model is conservative, it exhibits the hysteretic behavior. Such a behavior is usually interpreted in macroscopic models in terms of dissipative threshold which the driving force has to overcome to ensure that the phase transformation proceeds. The threshold value depends on the amount of the transforme...
Hao, Weiqiang; Di, Bin; Yue, Bangyi; Chen, Qiang; Wu, Shun; Zhang, Peipei
2014-11-21
It is shown that the transport (TR) model may be equivalent to the equilibrium dispersive (ED) model in analytical gradient liquid chromatography when the column efficiency is not small. This result is obtained by assuming that the gradient profile is not distorted, the injection is an impulse, and the apparent axial dispersion coefficient (Da) of the ED model or the lumped kinetic coefficient (kfL) of the TR model varies with mobile phase composition. According to this equivalence, the plate height equation derived from the TR model in our previous work (Eq. (91) in Hao et al., 2013) is also suited for the ED model. This conclusion is confirmed by comparing the equation with the results obtained by Gritti and Guiochon from the ED model (Gritti and Guiochon, 2012). Copyright © 2014 Elsevier B.V. All rights reserved.
Institute of Scientific and Technical Information of China (English)
罗朝晖
2011-01-01
本文讨论用户平衡(UE)与随机用户平衡(SUE)共存的情况.首先将交通系统分成遵循UE及SUE原则的两个子系统,在考虑弹性需求及两系统用户相互影响的情况下,给出了用户平衡与随机用户平衡共存的弹性需求组合模型,并证明了模型符合UE及SUE路径选择条件的一阶条件,和推出了弹性需求函数形式,最后给出对角化及MSA组合算法.%In this article, user equilibrium (UE) and stochastic user equilibrium (SUE) coexisted in the model. First, the traffic network was divided into two subsystems which abided by SO and SUE respectively. Considering the elasticity demand and the interaction between the two subsystems, it assumed that user equilibrium and stochastic user equilibrium could coexist in the condition of elastic demand. Under these assumptions, a combinatorial model was developed. Then, the model's first-order conditions fitting UE and SUE was clearly shown. And the elastic demand function was introduced. Finally, an algorithm for the model using the diagonalization algorithm and MSA algorithm was also proposed.
Directory of Open Access Journals (Sweden)
R.A.G. Sé
2002-04-01
Full Text Available The NRTL (nonrandom, two-liquid model, expressed in mass fraction instead of mole fraction, was used to correlate liquid-liquid equilibria for aqueous two-phase polymer-salt solutions. New interaction energy parameters for this model were determined using reported data on the water + poly(ethylene glycol + salt systems, with different molecular masses for PEG and the salts potassium phosphate, sodium sulfate, sodium carbonate and magnesium sulfate. The correlation of liquid-liquid equilibrium is quite satisfactory.
2012-09-01
ATMOSPHERIC MODELS INCLUDING ENSEMBLE METHODS Scott E. Miller Lieutenant Commander, United States Navy B.S., University of South Carolina, 2000 B.S...Typical gas turbine fuel consumption curve and relationship to sea state .......51 Figure 16. DDG 58 speed reduction curves for bow seas...Day Time Group ECDIS-N Electronic Chart Display and Information System – Navy ECMWF European Center for Medium Range Weather Forecasts EFAS
Bonnet-Lebrun, Anne-Sophie
2017-03-17
Community characteristics reflect past ecological and evolutionary dynamics. Here, we investigate whether it is possible to obtain realistically shaped modelled communities - i.e., with phylogenetic trees and species abundance distributions shaped similarly to typical empirical bird and mammal communities - from neutral community models. To test the effect of gene flow, we contrasted two spatially explicit individual-based neutral models: one with protracted speciation, delayed by gene flow, and one with point mutation speciation, unaffected by gene flow. The former produced more realistic communities (shape of phylogenetic tree and species-abundance distribution), consistent with gene flow being a key process in macro-evolutionary dynamics. Earlier models struggled to capture the empirically observed branching tempo in phylogenetic trees, as measured by the gamma statistic. We show that the low gamma values typical of empirical trees can be obtained in models with protracted speciation, in pre-equilibrium communities developing from an initially abundant and widespread species. This was even more so in communities sampled incompletely, particularly if the unknown species are the youngest. Overall, our results demonstrate that the characteristics of empirical communities that we have studied can, to a large extent, be explained through a purely neutral model under pre-equilibrium conditions. This article is protected by copyright. All rights reserved.
van der Burg, W.; van Willigenburg, T.
1998-01-01
The basic idea of reflective equilibrium, as a method for theory construction and decision making in ethics, is that we should bring together a broad variety of moral and non-moral beliefs and, through a process of critical scrutiny and mutual adjustment, combine these into one coherent belief syste
van der Burg, W.; van Willigenburg, T.
1998-01-01
The basic idea of reflective equilibrium, as a method for theory construction and decision making in ethics, is that we should bring together a broad variety of moral and non-moral beliefs and, through a process of critical scrutiny and mutual adjustment, combine these into one coherent belief syste
Energy Technology Data Exchange (ETDEWEB)
Ada, Kezban [Department of Chemistry, Faculty of Arts and Sciences, Kirikkale University, 71450 Yahsihan-Kirikkale (Turkey); Ergene, Aysun, E-mail: ayergene@yahoo.com [Department of Biology, Faculty of Arts and Sciences, Kirikkale University, 71450 Yahsihan-Kirikkale (Turkey); Tan, Sema; Yalcin, Emine [Department of Biology, Faculty of Arts and Sciences, Kirikkale University, 71450 Yahsihan-Kirikkale (Turkey)
2009-06-15
Zinc oxide powders with six-sided flake-like particles were prepared by homogeneous precipitation from boiling aqueous solutions that contained excess urea and 0.075 (Z075) and 0.300 (Z300) M Zn{sup 2+}. The average sizes of the particles are 37 and 46 {mu}m, while the average sizes of the crystals are {approx}45 for Z075 and Z300 at 1000 deg. C. Equilibrium, kinetic and thermodynamic studies were carried out for the adsorption of RBBR dye from aqueous solution using both types of ZnO in the form of fine powders. The effects of pH, initial dye concentration, contact time and temperature of solution on the adsorption were studied. Langmuir, Temkin and Dubinin-Radushkevich (D-R) isotherm models were used to describe the adsorption of RBBR onto ZnO powders. The Langmuir and D-R isotherm models fit the equilibrium data better than the Temkin isotherm model. The monomolecular adsorption capacity of Z075 and Z300 was determined to be 190 and 345 mg g{sup -1} for RBBR, respectively. The Lagergren first-order, Ritchie second-order kinetic and intra-particle diffusion models were used for the adsorption of the dye onto ZnO powders. The Ritchie second-order model was suitable for describing the adsorption kinetics for the removal of RBBR from aqueous solution onto Z075 and Z300. Thermodynamic parameters, such as the Gibbs free energy ({Delta}G{sup numbersign}), enthalpy ({Delta}H{sup numbersign}), entropy ({Delta}S{sup numbersign}) and equilibrium constant of activation (K{sup numbersign}) were calculated. These parameters showed that the adsorption process of RBBR onto Z075 and Z300 was an endothermic process of a chemical nature under the studied conditions.
Ada, Kezban; Ergene, Aysun; Tan, Sema; Yalçin, Emine
2009-06-15
Zinc oxide powders with six-sided flake-like particles were prepared by homogeneous precipitation from boiling aqueous solutions that contained excess urea and 0.075 (Z075) and 0.300 (Z300)M Zn(2+). The average sizes of the particles are 37 and 46 microm, while the average sizes of the crystals are approximately 45 for Z075 and Z300 at 1000 degrees C. Equilibrium, kinetic and thermodynamic studies were carried out for the adsorption of RBBR dye from aqueous solution using both types of ZnO in the form of fine powders. The effects of pH, initial dye concentration, contact time and temperature of solution on the adsorption were studied. Langmuir, Temkin and Dubinin-Radushkevich (D-R) isotherm models were used to describe the adsorption of RBBR onto ZnO powders. The Langmuir and D-R isotherm models fit the equilibrium data better than the Temkin isotherm model. The monomolecular adsorption capacity of Z075 and Z300 was determined to be 190 and 345 mg g(-1) for RBBR, respectively. The Lagergren first-order, Ritchie second-order kinetic and intra-particle diffusion models were used for the adsorption of the dye onto ZnO powders. The Ritchie second-order model was suitable for describing the adsorption kinetics for the removal of RBBR from aqueous solution onto Z075 and Z300. Thermodynamic parameters, such as the Gibbs free energy (DeltaG(#)), enthalpy (DeltaH(#)), entropy (DeltaS(#)) and equilibrium constant of activation (K(#)) were calculated. These parameters showed that the adsorption process of RBBR onto Z075 and Z300 was an endothermic process of a chemical nature under the studied conditions.
Development of a Chemical Equilibrium Model for a Molten Core-Concrete Interaction Analysis Module
Energy Technology Data Exchange (ETDEWEB)
Seo, Jae Uk; Lee, Dae Young; Park, Chang Hwan [FNC Technology Co., Yongin (Korea, Republic of)
2016-10-15
This molten core could interact with the reactor cavity region which consists of concrete. In this process, components of molten core react with components of concrete through a lot of chemical reactions. As a result, many kinds of gas species are generated and those move up forming rising bubbles into the reactor containment atmosphere. These rising bubbles are the carrier of the many kinds of the aerosols coming from the MCCI (Molten Core Concrete Interaction) layers. To evaluate the amount of the aerosols released from the MCCI layers, the amount of the gas species generated from those layers should be calculated. The chemical equilibrium state originally implies the final state of the multiple chemical reactions; therefore, investigating the equilibrium composition of molten core can be applicable to predict the gas generation status. The most common way for finding the chemical equilibrium state is a minimization of total Gibbs free energy of the system. In this paper, the method to make good guess of initial state is suggested and chemical reaction results are compared with results of CSSI report No 164. Total mass of system and the number of atoms of each element are conserved. The tendency of calculation results is similar with results presented in CSNI Report except a few species. These differences may be caused by absence of Gibbs energy data of the species such as Fe{sub 2}SiO{sub 4}, CaFe{sub 2}O{sub 4}, U(OH){sub 3}, UO(OH), UO{sub 2}(OH), U{sub 3}O{sub 7}, La, Ce.
A general equilibrium model of guest-worker migration: the source-country perspective.
Djajic, S; Milbourne, R
1988-11-01
"This paper examines the problem of guest-worker migration from an economy populated by identical, utility-maximizing individuals with finite working lives. The decision to migrate, the rate of saving while abroad, as well as the length of a migrant's stay in the foreign country, are all viewed as part of a solution to an intertemporal optimization problem. In addition to studying the microeconomic aspects of temporary migration, the paper analyses the determinants of the equilibrium flow of migrants, the corresponding domestic wage, and the level of welfare enjoyed by a typical worker. Effects of an emigration tax are also investigated."
Directory of Open Access Journals (Sweden)
A. V. Aliev
2015-01-01
Full Text Available The paper considers the two approach-based techniques for calculating the non-stationary intra-chamber processes in solid-propellant rocket engine (SPRE. The first approach assumes that the combustion products are a mechanical mix while the other one supposes it to be the mix, which is in chemical equilibrium. To enhance reliability of solution of the intra ballistic tasks, which assume a chemical equilibrium of combustion products, the computing algorithms to calculate a structure of the combustion products are changed. The algorithm for solving a system of the nonlinear equations of chemical equilibrium, when determining the iterative amendments, uses the orthogonal QR method instead of a method of Gauss. Besides, a possibility to apply genetic algorithms in a task about a structure of combustion products is considered.It is shown that in the tasks concerning the prediction of non-stationary intra ballistic characteristics in a solid propellant rocket engine, application of models of mechanical mix and chemically equilibrium structure of combustion products leads to qualitatively and quantitatively coinciding results. The maximum difference in parameters is 5-10%, at most. In tasks concerning the starting operation of a solid sustainer engine with high-temperature products of combustion difference in results is more essential, and can reach 20% and more.A technique to calculate the intra ballistic parameters, in which flotation of combustion products is considered in the light of a spatial statement, requires using the high-performance computer facilities. For these tasks it is offered to define structure of products of combustion and its thermo-physical characteristics, using the polynoms coefficients of which should be predefined.
Energy Technology Data Exchange (ETDEWEB)
Lorenczik, Stefan; Panke, Timo [Koeln Univ. (Germany). Inst. of Energy Economics
2015-05-15
The prevalent market structures found in many resource markets consist of a high concentration on the supply side and a low demand elasticity. Market results are therefore frequently assumed to be an outcome of strategic interaction between producers. Common models to investigate the market outcomes and underlying market structures are games representing competitive markets, strategic Cournot competition and Stackelberg structures taking into account a dominant player acting first followed by one or more followers. Besides analysing a previously neglected scenario of the latter kind, we add to the literature by expanding the application of mathematical models by applying an Equilibrium Problem with Equilibrium Constraints (EPEC), which is used to model multi-leader-follower games, to a spatial market. We apply our model by investigating the prevalent market setting in the international market for metallurgical coal between 2008 and 2010, whose market structure provides arguments for a wide variety of market structures. Using different statistical measures and comparing model with actual market outcomes, we find that two previously neglected settings perform best: First, a setting in which the four largest metallurgical coal exporting firms compete against each other as Stackelberg leaders, while the remainders act as Cournot followers. Second, a setting with BHPB acting as sole Stackelberg leader.
Johnson, Ryan J.
Many snow models in the field of hydrologic engineering do not incorporate the long-term effects of the interannual snow storage such as glaciers because glacier dynamics have a much longer timescale than river flow and seasonal snowmelt. This study proposes an appropriate treatment for inland glaciers as systems in dynamic equilibrium that remain constant under a static climate condition. This new method considers the vertical movement of snow/ice from high elevation areas to valleys as the equilibrating factor of the glacier system. The vertical movement of snow/ice occurs by means of wind re-distribution, avalanches, and glaciation. This paper introduces and discusses the physically-based modeling of such a dynamic equilibrium snow system for long-term snow simulation at a regional scale. We apply the regional snow model (RegSnow) to a domain containing the entire state of Wyoming and couple the model to the Weather Research and Forecasting (WRF) model to compute the snow surface energy-balance. RegSnow predicted that 82.2% of interannual snow and ice storage in Wyoming may disappear by 2100 using temperature increases projected by CMIP5 GCMs, under the RCP4.5 emission scenario.
Clustering Pre-equilibrium Model Analysis for Nucleon-induced Alpha-particle Spectra up to 200 MeV
Directory of Open Access Journals (Sweden)
Watanabe Y.
2012-02-01
Full Text Available The clustering exciton model of Iwamoto and Harada is applied to the analysis of pre-equilibrium (N, xα energy spectra for medium-to-heavy nuclei up to 200 MeV. In this work, we calculate alpha-particle formation factors without any approximations that appear in the original model. The clustering process is also considered in both the primary and second pre-equilibrium emissions. We optimize the exciton and the clustering model parameters simultaneously by looking at the experimental (N, xN and (N, xα energy spectra. The experimental alpha-particle spectra are well reproduced with a unique set of clustering model parameters, which is independent of incident neutrons/protons. The present analysis also implies that the clustering model parameter is not so different between the medium and heavy nuclei. Our calculations reproduce experimental data generally well up to the incident energy of ~150 MeV, but underestimations are seen above this energy.
A model of open-loop control of equilibrium position and stiffness of the human elbow joint.
Kistemaker, Dinant A; Van Soest, Arthur J; Bobbert, Maarten F
2007-03-01
According to the equilibrium point theory, the control of posture and movement involves the setting of equilibrium joint positions (EP) and the independent modulation of stiffness. One model of EP control, the alpha-model, posits that stable EPs and stiffness are set open-loop, i.e. without the aid of feedback. The purpose of the present study was to explore for the elbow joint the range over which stable EPs can be set open-loop and to investigate the effect of co-contraction on intrinsic low-frequency elbow joint stiffness (K (ilf)). For this purpose, a model of the upper and lower arm was constructed, equipped with Hill-type muscles. At a constant neural input, the isometric force of the contractile element of the muscles depended on both the myofilamentary overlap and the effect of sarcomere length on the sensitivity of myofilaments to [Ca2+] (LDCS). The musculoskeletal model, for which the parameters were chosen carefully on the basis of physiological literature, captured the salient isometric properties of the muscles spanning the elbow joint. It was found that stable open-loop EPs could be achieved over the whole range of motion of the elbow joint and that K (ilf), which ranged from 18 to 42 N m.rad(-1), could be independently controlled. In the model, LDCS contributed substantially to K (ilf) (up to 25 N m.rad(-1)) and caused K (ilf) to peak at a sub-maximal level of co-contraction.
Experimental study and phase equilibrium modeling of systems containing acid gas and glycol
DEFF Research Database (Denmark)
Afzal, Waheed; Breil, Martin P.; Tsivintzelis, Ioannis
2012-01-01
In this work, we study phase equilibria of systems containing acid gases and glycols. The acid gases include carbonyl sulfide (COS), hydrogen sulfide (H2S), and carbon dioxide (CO2) while glycols include monoethylene glycol (MEG), diethylene glycol (DEG), and triethylene glycol (TEG). A brief...... literature survey on the solubility of the acid gases and hydrocarbons in glycols is presented. New experimental solubility data mainly for COS and some limited data for H2S in glycols from 276 to 333K and at elevated pressures are reported. Experimental measurements have been carried out using the “static......-synthetic” method. The reliability and repeatability of the experimental work are demonstrated. The experimental solubility data for COS and glycols, from this work, and those for H2S and CO2 from the literature are modeled using the cubic-plus-association (CPA) equation of state (EoS). CPA parameters for pure...
Wong, Kin-Yiu; Xu, Yuqing; York, Darrin M
2014-06-30
Detailed understandings of the reaction mechanisms of RNA catalysis in various environments can have profound importance for many applications, ranging from the design of new biotechnologies to the unraveling of the evolutionary origin of life. An integral step in the nucleolytic RNA catalysis is self-cleavage of RNA strands by 2'-O-transphosphorylation. Key to elucidating a reaction mechanism is determining the molecular structure and bonding characteristics of transition state. A direct and powerful probe of transition state is measuring isotope effects on biochemical reactions, particularly if we can reproduce isotope effect values from quantum calculations. This article significantly extends the scope of our previous joint experimental and theoretical work in examining isotope effects on enzymatic and nonenzymatic 2'-O-transphosphorylation reaction models that mimic reactions catalyzed by RNA enzymes (ribozymes), and protein enzymes such as ribonuclease A (RNase A). Native reactions are studied, as well as reactions with thio substitutions representing chemical modifications often used in experiments to probe mechanism. Here, we report and compare results from eight levels of electronic-structure calculations for constructing the potential energy surfaces in kinetic and equilibrium isotope effects (KIE and EIE) computations, including a "gold-standard" coupled-cluster level of theory [CCSD(T)]. In addition to the widely used Bigeleisen equation for estimating KIE and EIE values, internuclear anharmonicity and quantum tunneling effects were also computed using our recently developed ab initio path-integral method, that is, automated integration-free path-integral method. The results of this work establish an important set of benchmarks that serve to guide calculations of KIE and EIE for RNA catalysis. Copyright © 2014 Wiley Periodicals, Inc.
Directory of Open Access Journals (Sweden)
Wei-Bin Zhang
2015-08-01
Full Text Available This paper proposes a dynamic economic model of heterogeneous households to explain economic mechanisms of how the richest one per cent of the population own 50% of national wealth. We explain inequality in a purely competitive economic environment with endogenous wealth and human capital accumulation. The production technologies and economic structure follow the Uzawa two-sector model. In this study a household’s disposable income is the traditional disposable income (which is the income that a household earns each period of time after taxes and transfers in the Solow model and many empirical studies plus the value of the household’s wealth. By applying Zhang’s concept of disposable income and utility function, we describe consumers’ wealth accumulation and consumption behavior. We show how wealth accumulation, human capital accumulation, and division of labor, and time distribution interact with each other under perfect competition. We simulate the model with three groups of the people, the rich, the middle, and the poor whose shares of the population are, respectively, the 1 %, 69%, and 20%. We demonstrate the existence of an equilibrium point at which the rich 1% own more than half of the national wealth and the poor 20% less than 10% of the national wealth. The rich household works only 4 hours a day and the poor household 11 hours a day. We show how the system moves to the equilibrium from an initial state and confirm that the equilibrium point is stable. We also demonstrate how changes in the total factor productivity of the capital goods sector, the rich’s human capital utilization efficiency, the rich’s efficiency of learning through consuming, and the rich’s propensities to save, to consume, and to enjoy leisure, affect growth and inequality.
Institute of Scientific and Technical Information of China (English)
Claudio A.Faundez; Jose O.Valderrama
2009-01-01
In this study,three semipredictive activity coefficient models:Wilson,non-random-two liquid model (NRTL),and universal quasi-chemical model(UNIQUAC),have been used for modeling vapor-liquid equilibrium properties oftemary mixtures that include substances found in alcoholic distillation processes ofwine and musts.In pamcular,vapor-hqmd eqmIIbnum in temary mixtures containing water+ethanol+congener has been modeled using parameters obtained from binary and ternary mixture data.Thc congeners are substances that although present in very lOW concentrations,of the order of part per million.are important cnological parameters.The results given by these difierent models have been compared with literature data and conclusions about the accuracy ofthe models studied are drawn,recommending the best models for correlating and predicting phase equilibrium properties of this type of mixtures.
Pusateri, E. N.; Morris, H. E.; Nelson, E.; Ji, W.
2015-12-01
Electromagnetic pulse (EMP) events in the atmosphere are important physical phenomena that occur through both man-made and natural processes, such as lightning, and can be disruptive to surrounding electrical systems. Due to the disruptive nature of EMP, it is important to accurately predict EMP evolution and propagation with computational models. In EMP, low-energy conduction electrons are produced from Compton electron or photoelectron ionizations with air. These conduction electrons continue to interact with the surrounding air and alter the EMP waveform. Many EMP simulation codes use an equilibrium ohmic model for computing the conduction current. The equilibrium model works well when the equilibration time is short compared to the rise time or duration of the EMP. However, at high altitude, the conduction electron equilibration time can be comparable to or longer than the rise time or duration of the EMP. This matters, for example, when calculating the EMP propagating upward toward a satellite. In these scenarios, the equilibrium ionization rate becomes very large for even a modest electric field. The ohmic model produces an unphysically large number of conduction electrons that prematurely and abruptly short the EMP in the simulation code. An electron swarm model, which simulates the time evolution of conduction electrons, can be used to overcome the limitations exhibited by the equilibrium ohmic model. We have developed and validated an electron swarm model in an environment characterized by electric field and pressure previously in Pusateri et al. (2015). This swarm model has been integrated into CHAP-LA, a state-of-the-art EMP code developed by researchers at Los Alamos National Laboratory, which previously calculated conduction current using an ohmic model. We demonstrate the EMP damping behavior caused by the ohmic model at high altitudes and show improvements on high altitude EMP modeling obtained by employing the swarm model.
Benjamin, Stan; Sun, Shan; Grell, Georg; Green, Benjamin; Bleck, Rainer; Li, Haiqin
2017-04-01
Extreme events for subseasonal duration have been linked to multi-week processes related to onset, duration, and cessation of blocking events or, more generally, quasi-stationary waves. Results will be shown from different sets of 32-day prediction experiments (3200 runs each) over a 16-year period for earth system processes key for subseasonal prediction for different resolution, numerics, and physics using the FIM-HYCOM coupled model. The coupled atmosphere (FIM) and ocean (HYCOM) modeling system is a relatively new coupled atmosphere-ocean model developed for subseasonal to seasonal prediction (Green et al. 2017 Mon.Wea.Rev. accepted, Bleck et al 2015 Mon. Wea. Rev.). Both component models operate on a common icosahedral horizontal grid and use an adaptive hybrid vertical coordinate (sigma-isentropic in FIM and sigma-isopycnic in HYCOM). FIM-HYCOM has been used to conduct 16 years of subseasonal retrospective forecasts following the NOAA Subseasonal (SubX) NMME protocol (32-day forward integrations), run with 4 ensemble members per week. Results from this multi-year FIM-HYCOM hindcast include successful forecasts out to 14-20 days for stratospheric warming events (from archived 10 hPa fields), improved MJO predictability (Green et al. 2017) using the Grell-Freitas (2014, ACP) scale-aware cumulus scheme instead of the Simplified Arakawa-Schubert scheme, and little sensitivity to resolution for blocking frequency. Forecast skill of metrics from FIM-HYCOM including 500 hPa heights and MJO index is at least comparable to that of the operational Climate Forecast System (CFSv2) used by the National Centers for Environmental Prediction. Subseasonal skill is improved with a limited multi-model (FIM-HYCOM and CFSv2), consistent with previous seasonal multi-model ensemble results. Ongoing work will also be reported on for adding inline aerosol/chemistry treatment to the coupled FIM-HYCOM model and for advanced approaches to subgrid-scale clouds to address regional biases
Silvers, L. G.; Stevens, B. B.; Mauritsen, T.; Marco, G. A.
2015-12-01
The characteristics of clouds in General Circulation Models (GCMs) need to be constrained in a consistent manner with theory, observations, and high resolution models (HRMs). One way forward is to base improvements of parameterizations on high resolution studies which resolve more of the important dynamical motions and allow for less parameterizations. This is difficult because of the numerous differences between GCMs and HRMs, both technical and theoretical. Century long simulations at resolutions of 20-250 km on a global domain are typical of GCMs while HRMs often simulate hours at resolutions of 0.1km-5km on domains the size of a single GCM grid cell. The recently developed mode ICON provides a flexible framework which allows many of these difficulties to be overcome. This study uses the ICON model to compute SST perturbation simulations on multiple domains in a state of Radiative Convective Equilibrium (RCE) with parameterized convection. The domains used range from roughly the size of Texas to nearly half of Earth's surface area. All simulations use a doubly periodic domain with an effective distance between cell centers of 13 km and are integrated to a state of statistical stationarity. The primary analysis examines the mean characteristics of the cloud related fields and the feedback parameter of the simulations. It is shown that the simulated atmosphere of a GCM in RCE is sufficiently similar across a range of domain sizes to justify the use of RCE to study both a GCM and a HRM on the same domain with the goal of improved constraints on the parameterized clouds. The simulated atmospheres are comparable to what could be expected at midday in a typical region of Earth's tropics under calm conditions. In particular, the differences between the domains are smaller than differences which result from choosing different physics schemes. Significant convective organization is present on all domain sizes with a relatively high subsidence fraction. Notwithstanding
Thermodynamics "beyond" local equilibrium
Vilar, Jose; Rubi, Miguel
2002-03-01
Nonequilibrium thermodynamics has shown its applicability in a wide variety of different situations pertaining to fields such as physics, chemistry, biology, and engineering. As successful as it is, however, its current formulation considers only systems close to equilibrium, those satisfying the so-called local equilibrium hypothesis. Here we show that diffusion processes that occur far away from equilibrium can be viewed as at local equilibrium in a space that includes all the relevant variables in addition to the spatial coordinate. In this way, nonequilibrium thermodynamics can be used and the difficulties and ambiguities associated with the lack of a thermodynamic description disappear. We analyze explicitly the inertial effects in diffusion and outline how the main ideas can be applied to other situations. [J.M.G. Vilar and J.M. Rubi, Proc. Natl. Acad. Sci. USA 98, 11081-11084 (2001)].
Directory of Open Access Journals (Sweden)
ZDRAVKA VELKOVA
2012-01-01
Full Text Available The biosorption potential of chemically modified waste mycelium of industrial xylanase-producing strain Aspergillus awamori for Cu (II removal from aqueous solutions was evaluated. The influence of pH, contact time and initial Cu (II concentration on the removal efficiency was evaluated. Maximum biosorption capacity was reached by sodium hydroxide treated waste fungal mycelium at pH 5.0. The Langmuir adsorption equation matched very well the adsorption equilibrium data in the studied conditions. The process kinetic followed the pseudo-firs order model.
Directory of Open Access Journals (Sweden)
Afidah Abdul Rahim
2016-10-01
Full Text Available The optimal activated carbon produced from Prosopis africana seed hulls (PASH-AC was obtained using the impregnation ratio of 3.19, activation temperature of 780 °C and activation time of 63 min with surface area of 1095.56 m2/g and monolayer adsorption capacity of 498.67 mg/g. The adsorption data were also modeled using five various forms of the linearized Langmuir equations as well as Freundlich and Temkin adsorption isotherms. In comparing the legitimacy of each isotherm model, chi square (χ2 was incorporated with the correlation coefficient (R2 to justify the basis for selecting the best adsorption model. Langmuir-2 > Freundlich > Temkin isotherms was the best order that described the equilibrium adsorption data. The results revealed pseudo-second-order to be the most ideal model in describing the kinetics data.
Celen, Ipek; Buchanan, John R; Burns, Robert T; Robinson, R Bruce; Raman, D Raj
2007-04-01
Precipitation of phosphate minerals from liquid swine manure is an established means of reducing the orthophosphate (OP) concentration. This project investigated the usefulness of a chemical equilibrium model, Visual Minteq, for prescribing the amendments needed to maximize struvite precipitation from liquid swine manure and thus reduce the OP phosphorus concentration. The actual concentrations of Mg(2+), Ca(2+), K(+), OP, NH(4)(+), alkalinity and pH from a liquid swine manure system were used as inputs to the model. The model was modified to remove species with extremely low formation rates, because they would not significantly precipitate in the reaction occurring in a short retention-time process such as those envisioned for swine manure struvite-formation reactors. Using the model's output, a series of 19-L reactors were used to verify the results. Verification results demonstrated that Visual Minteq can be used to pre-determine the concentration of amendments required to maximize struvite recovery.
Modeling non local thermodynamic equilibrium plasma using the Flexible Atomic Code data
Han, Bo; Salzmann, David; Zhao, Gang
2015-01-01
We present a new code, RCF("Radiative-Collisional code based on FAC"), which is used to simulate steady-state plasmas under non local thermodynamic equilibrium condition, especially photoinization dominated plasmas. RCF takes almost all of the radiative and collisional atomic processes into rate equation to interpret the plasmas systematically. The Flexible Atomic Code (FAC) supplies all the atomic data RCF needed, which insures calculating completeness and consistency of atomic data. With four input parameters relating to the radiation source and target plasma, RCF calculates the population of levels and charge states, as well as potentially emission spectrum. In preliminary application, RCF successfully reproduces the results of a photoionization experiment with reliable atomic data. The effects of the most important atomic processes on the charge state distribution are also discussed.