Evaluation of Systematic and Random Error in the Measurement of Equilibrium Solubility and Diffusion Coefficient for Liquids in Polymers

National Research Council Canada - National Science Library

Shuely, Wendel

2001-01-01

A standardized thermogravimetric analyzer (TGA) desorption method for measuring the equilibrium solubility and diffusion coefficient of toxic contaminants with polymers was further developed and evaluated...

[Electroencephalogram Feature Selection Based on Correlation Coefficient Analysis].

Science.gov (United States)

Zhou, Jinzhi; Tang, Xiaofang

2015-08-01

In order to improve the accuracy of classification with small amount of motor imagery training data on the development of brain-computer interface (BCD systems, we proposed an analyzing method to automatically select the characteristic parameters based on correlation coefficient analysis. Throughout the five sample data of dataset IV a from 2005 BCI Competition, we utilized short-time Fourier transform (STFT) and correlation coefficient calculation to reduce the number of primitive electroencephalogram dimension, then introduced feature extraction based on common spatial pattern (CSP) and classified by linear discriminant analysis (LDA). Simulation results showed that the average rate of classification accuracy could be improved by using correlation coefficient feature selection method than those without using this algorithm. Comparing with support vector machine (SVM) optimization features algorithm, the correlation coefficient analysis can lead better selection parameters to improve the accuracy of classification.

Determination of the partition coefficient between dissolved organic carbon and seawater using differential equilibrium kinetics.

Science.gov (United States)

Kim, Du Yung; Kwon, Jung-Hwan

2018-05-04

Because the freely dissolved fraction of highly hydrophobic organic chemicals is bioavailable, knowing the partition coefficient between dissolved organic carbon and water (K DOCw ) is crucial to estimate the freely dissolved fraction from the total concentration. A kinetic method was developed to obtain K DOCw that required a shorter experimental time than equilibrium methods. The equilibrium partition coefficients of four polychlorinated biphenyls (PCBs) (2,4,4'-trichlorobiphenyl (PCB 28), 2,2',3,5'-tetrachlorobiphenyl (PCB 44), 2,2',4,5,5'-pentachlorobiphenyl (PCB 101), and 2,2',4,4',5,5'-hexachlorobiphenyl (PCB 153)) between dissolved organic carbon and seawater (K DOCsw ) were determined using seawater samples from the Korean coast. The log K DOCsw values of PCB 28 were measured by equilibrating PCB 28, the least hydrophobic congener, with seawater samples, and the values ranged from 6.60 to 7.20. For the more hydrophobic PCBs (PCB 44, PCB 101, and PCB 153), kinetic experiments were conducted to determine the sorption rate constants (k 2 ) and their log K DOCsw values were obtained by comparing their k 2 with that of PCB 28. The calculated log K DOCsw values were 6.57-7.35 for PCB 44, 6.23-7.44 for PCB 101, and 6.35-7.73 for PCB 153. The validity of the proposed method was further confirmed using three less hydrophobic polycyclic aromatic hydrocarbons. This kinetic method shortened the experimental time to obtain the K DOCsw values of the more hydrophobic PCBs, which did not reach phase equilibrium. Copyright © 2018 Elsevier Ltd. All rights reserved.

Effects of soil water saturation on sampling equilibrium and kinetics of selected polycyclic aromatic hydrocarbons.

Science.gov (United States)

Kim, Pil-Gon; Roh, Ji-Yeon; Hong, Yongseok; Kwon, Jung-Hwan

2017-10-01

Passive sampling can be applied for measuring the freely dissolved concentration of hydrophobic organic chemicals (HOCs) in soil pore water. When using passive samplers under field conditions, however, there are factors that might affect passive sampling equilibrium and kinetics, such as soil water saturation. To determine the effects of soil water saturation on passive sampling, the equilibrium and kinetics of passive sampling were evaluated by observing changes in the distribution coefficient between sampler and soil (K sampler/soil ) and the uptake rate constant (k u ) at various soil water saturations. Polydimethylsiloxane (PDMS) passive samplers were deployed into artificial soils spiked with seven selected polycyclic aromatic hydrocarbons (PAHs). In dry soil (0% water saturation), both K sampler/soil and k u values were much lower than those in wet soils likely due to the contribution of adsorption of PAHs onto soil mineral surfaces and the conformational changes in soil organic matter. For high molecular weight PAHs (chrysene, benzo[a]pyrene, and dibenzo[a,h]anthracene), both K sampler/soil and k u values increased with increasing soil water saturation, whereas they decreased with increasing soil water saturation for low molecular weight PAHs (phenanthrene, anthracene, fluoranthene, and pyrene). Changes in the sorption capacity of soil organic matter with soil water content would be the main cause of the changes in passive sampling equilibrium. Henry's law constant could explain the different behaviors in uptake kinetics of the selected PAHs. The results of this study would be helpful when passive samplers are deployed under various soil water saturations. Copyright © 2017 Elsevier Ltd. All rights reserved.

Determination of Diffusion Coefficients and Activation Energy of Selected Organic Liquids using Reversed-Flow Gas Chromatographic Technique

International Nuclear Information System (INIS)

Khalisanni Khalid; Rashid Atta Khan; Sharifuddin Mohd Zain

2012-01-01

Evaporation of vaporize organic liquid has ecological consequences when the compounds are introduced into both freshwater and marine environments through industrial effluents, or introduced directly into the air from industrial unit processes such as bioreactors and cooling towers. In such cases, a rapid and simple method are needed to measure physicochemical properties of the organic liquids. The Reversed-Flow Gas Chromatography (RF-GC) sampling technique is an easy, fast and accurate procedure. It was used to measure the diffusion coefficients of vapors from liquid into a carrier gas and at the same time to determine the rate coefficients for the evaporation of the respective liquid. The mathematical expression describing the elution curves of the samples peaks was derived and used to calculate the respective parameters for the selected liquid pollutants selected such as methanol, ethanol, 1-propanol, 1-butanol, n-pentane, n-hexane, n-heptane and n-hexadecane, evaporating into the carrier gas of nitrogen. The values of diffusion coefficients found were compared with those calculated theoretically or reported in the literature. The values of evaporation rate were used to determine the activation energy of respective samples using Arrhenius equation. An interesting finding of this work is by using an alternative mathematical analysis based on equilibrium at the liquid-gas interphase, the comparison leads to profound agreement between theoretical values of diffusion coefficients and experimental evidence. (author)

The Prediction of the Expected Current Selection Coefficient of Single Nucleotide Polymorphism Associated with Holstein Milk Yield, Fat and Protein Contents

Directory of Open Access Journals (Sweden)

Young-Sup Lee

2016-01-01

Full Text Available Milk-related traits (milk yield, fat and protein have been crucial to selection of Holstein. It is essential to find the current selection trends of Holstein. Despite this, uncovering the current trends of selection have been ignored in previous studies. We suggest a new formula to detect the current selection trends based on single nucleotide polymorphisms (SNP. This suggestion is based on the best linear unbiased prediction (BLUP and the Fisher’s fundamental theorem of natural selection both of which are trait-dependent. Fisher’s theorem links the additive genetic variance to the selection coefficient. For Holstein milk production traits, we estimated the additive genetic variance using SNP effect from BLUP and selection coefficients based on genetic variance to search highly selective SNPs. Through these processes, we identified significantly selective SNPs. The number of genes containing highly selective SNPs with p-value <0.01 (nearly top 1% SNPs in all traits and p-value <0.001 (nearly top 0.1% in any traits was 14. They are phosphodiesterase 4B (PDE4B, serine/threonine kinase 40 (STK40, collagen, type XI, alpha 1 (COL11A1, ephrin-A1 (EFNA1, netrin 4 (NTN4, neuron specific gene family member 1 (NSG1, estrogen receptor 1 (ESR1, neurexin 3 (NRXN3, spectrin, beta, non-erythrocytic 1 (SPTBN1, ADP-ribosylation factor interacting protein 1 (ARFIP1, mutL homolog 1 (MLH1, transmembrane channel-like 7 (TMC7, carboxypeptidase X, member 2 (CPXM2 and ADAM metallopeptidase domain 12 (ADAM12. These genes may be important for future artificial selection trends. Also, we found that the SNP effect predicted from BLUP was the key factor to determine the expected current selection coefficient of SNP. Under Hardy-Weinberg equilibrium of SNP markers in current generation, the selection coefficient is equivalent to 2*SNP effect.

Estimating nonlinear selection gradients using quadratic regression coefficients: double or nothing?

Science.gov (United States)

Stinchcombe, John R; Agrawal, Aneil F; Hohenlohe, Paul A; Arnold, Stevan J; Blows, Mark W

2008-09-01

The use of regression analysis has been instrumental in allowing evolutionary biologists to estimate the strength and mode of natural selection. Although directional and correlational selection gradients are equal to their corresponding regression coefficients, quadratic regression coefficients must be doubled to estimate stabilizing/disruptive selection gradients. Based on a sample of 33 papers published in Evolution between 2002 and 2007, at least 78% of papers have not doubled quadratic regression coefficients, leading to an appreciable underestimate of the strength of stabilizing and disruptive selection. Proper treatment of quadratic regression coefficients is necessary for estimation of fitness surfaces and contour plots, canonical analysis of the gamma matrix, and modeling the evolution of populations on an adaptive landscape.

Theoretical treatment of equilibrium data and evaluation of diffusion coefficients in extraction of uranium

Energy Technology Data Exchange (ETDEWEB)

Manohar, Smitha; Theyyunni, T K [Process Engineering and Systems Development Division, Bhabha Atomic Research Centre, Mumbai (India); Ragunathan, T S [Department of Chemical Engineering, Indian Inst. of Tech., Mumbai (India)

1994-06-01

A meaningful approach to the calculation of the performance of solvent extraction contactors in the PUREX process requires a good understanding of the equilibrium distribution of the important constituents, namely uranyl nitrate and nitric acid. Published literature refers to the empirical correlation of the distribution data, generally in the form of polynomials. Attempts are made to describe the distribution data in a form which is specially convenient for numerical computations along with its theoretical significance. Attempts are also made to derive suitable equations which would aid in estimation of diffusion coefficients in the uranyl nitrate-nitric acid-TBP/diluent system. (author). 2 tabs.

Equilibrium and nonequilibrium attractors for a discrete, selection-migration model

Science.gov (United States)

James F. Selgrade; James H. Roberds

2003-01-01

This study presents a discrete-time model for the effects of selection and immigration on the demographic and genetic compositions of a population. Under biologically reasonable conditions, it is shown that the model always has an equilibrium. Although equilibria for similar models without migration must have real eigenvalues, for this selection-migration model we...

PAINeT: An object-oriented software package for simulations of flow-field, transport coefficients and flux terms in non-equilibrium gas mixture flows

Science.gov (United States)

Istomin, V. A.

2018-05-01

The software package Planet Atmosphere Investigator of Non-equilibrium Thermodynamics (PAINeT) has been devel-oped for studying the non-equilibrium effects associated with electronic excitation, chemical reactions and ionization. These studies are necessary for modeling process in shock tubes, in high enthalpy flows, in nozzles or jet engines, in combustion and explosion processes, in modern plasma-chemical and laser technologies. The advantages and possibilities of the package implementation are stated. Within the framework of the package implementation, based on kinetic theory approximations (one-temperature and state-to-state approaches), calculations are carried out, and the limits of applicability of a simplified description of shock-heated air flows and any other mixtures chosen by the user are given. Using kinetic theory algorithms, a numerical calculation of the heat fluxes and relaxation terms can be performed, which is necessary for further comparison of engineering simulation with experi-mental data. The influence of state-to-state distributions over electronic energy levels on the coefficients of thermal conductivity, diffusion, heat fluxes and diffusion velocities of the components of various gas mixtures behind shock waves is studied. Using the software package the accuracy of different approximations of the kinetic theory of gases is estimated. As an example state-resolved atomic ionized mixture of N/N+/O/O+/e- is considered. It is shown that state-resolved diffusion coefficients of neutral and ionized species vary from level to level. Comparing results of engineering applications with those given by PAINeT, recommendations for adequate models selection are proposed.

Transport Coefficients of Fluids

CERN Document Server

Eu, Byung Chan

2006-01-01

Until recently the formal statistical mechanical approach offered no practicable method for computing the transport coefficients of liquids, and so most practitioners had to resort to empirical fitting formulas. This has now changed, as demonstrated in this innovative monograph. The author presents and applies new methods based on statistical mechanics for calculating the transport coefficients of simple and complex liquids over wide ranges of density and temperature. These molecular theories enable the transport coefficients to be calculated in terms of equilibrium thermodynamic properties, and the results are shown to account satisfactorily for experimental observations, including even the non-Newtonian behavior of fluids far from equilibrium.

Field determination and QSPR prediction of equilibrium-status soil/vegetation partition coefficient of PCDD/Fs.

Science.gov (United States)

Li, Li; Wang, Qiang; Qiu, Xinghua; Dong, Yian; Jia, Shenglan; Hu, Jianxin

2014-07-15

Characterizing pseudo equilibrium-status soil/vegetation partition coefficient KSV, the quotient of respective concentrations in soil and vegetation of a certain substance at remote background areas, is essential in ecological risk assessment, however few previous attempts have been made for field determination and developing validated and reproducible structure-based estimates. In this study, KSV was calculated based on measurements of seventeen 2,3,7,8-substituted PCDD/F congeners in soil and moss (Dicranum angustum), and rouzi grass (Thylacospermum caespitosum) of two background sites, Ny-Ålesund of the Arctic and Zhangmu-Nyalam region of the Tibet Plateau, respectively. By both fugacity modeling and stepwise regression of field data, the air-water partition coefficient (KAW) and aqueous solubility (SW) were identified as the influential physicochemical properties. Furthermore, validated quantitative structure-property relationship (QSPR) model was developed to extrapolate the KSV prediction to all 210 PCDD/F congeners. Molecular polarizability, molecular size and molecular energy demonstrated leading effects on KSV. Copyright © 2014 Elsevier B.V. All rights reserved.

Selection gradients, the opportunity for selection, and the coefficient of determination.

Science.gov (United States)

Moorad, Jacob A; Wade, Michael J

2013-03-01

Abstract We derive the relationship between R(2) (the coefficient of determination), selection gradients, and the opportunity for selection for univariate and multivariate cases. Our main result is to show that the portion of the opportunity for selection that is caused by variation for any trait is equal to the product of its selection gradient and its selection differential. This relationship is a corollary of the first and second fundamental theorems of natural selection, and it permits one to investigate the portions of the total opportunity for selection that are involved in directional selection, stabilizing (and diversifying) selection, and correlational selection, which is important to morphological integration. It also allows one to determine the fraction of fitness variation not explained by variation in measured phenotypes and therefore attributable to random (or, at least, unknown) influences. We apply our methods to a human data set to show how sex-specific mating success as a component of fitness variance can be decoupled from that owing to prereproductive mortality. By quantifying linear sources of sexual selection and quadratic sources of sexual selection, we illustrate that the former is stronger in males, while the latter is stronger in females.

Transport Coefficients from Large Deviation Functions

Directory of Open Access Journals (Sweden)

Chloe Ya Gao

2017-10-01

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

Transport Coefficients from Large Deviation Functions

Science.gov (United States)

Gao, Chloe; Limmer, David

2017-10-01

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

Selectivity coefficients of ion-selective magnesium electrodes used for simultaneous determination of magnesium and calcium ions.

Science.gov (United States)

Maj-Zurawska, Magdalena; Lewenstam, Andrzej

2011-12-15

Membrane ion-selective magnesium electrodes are commonly used to determine ionized magnesium concentration in blood serum and intracellular fluid by potentiometric clinical analyzers. The selectivity of these electrodes against calcium ion is typically insufficient to avoid calcium interference in blood serum analysis. For this reason the selectivity coefficient for calcium ion has to be studied to make possible any mathematical corrections for calcium ion influence. Existing methods relate to the thermodynamic concept of ISE response which suggest a single constant value of the selectivity coefficient and slope that are stable over the concentration ranges of calcium and magnesium ions in the samples. Unfortunately, this rarely happens, and we rather observe dependences on solution and membrane composition, readout time, matrices (anticoagulant, vial coats) that justify usage of apparent selectivities and slopes. To get the practical insight into the response of magnesium ion-selective electrodes a novel method for estimating the selectivity coefficients and the slope of the electrode characteristics is proposed. This method is an effective starting point for selecting electrodes and designing transient signal software in a potentiometric clinical analyzer. The method allows obtaining the ionized magnesium concentration in blood serum with minimal possible error by addressing the assessed targets, i.e. apparent selectivity and slope. The method is based on computer simulation and on the Nicolsky-Eisenman equation. Usually only a few iterations are needed to obtain stable congruent results. The method presented is particularly useful in conditions where is not possible to obtain calibration curve, which is typical for clinical analyzer where at most three point calibration is performed. Copyright © 2011 Elsevier B.V. All rights reserved.

Ion-exchange equilibrium of Fe3+-Cl- and UO22+-Cl- systems in a porous anion exchanger

International Nuclear Information System (INIS)

Takeda, Kunihiko; Kawakami, Fumiaki; Sasaki, Mitsunaga

1985-01-01

The ion-exchange equilibrium behavior of complex ions was investigatided in the systems of UO 2 2+ - Cl - and Fe 3+ - Cl - using an anion exchanger. It was performed by examining the dependency of adsorption distribution and selectivity of complexes on the micro structure of ion-exchangers, and temperature-dependency of selectivity. Changes in micropore structure of the ion-exchanger were found to have a significant effect on selectivity; the coefficient of selectivity and the average valence of the adsorbed species increased as the discrete pore ratio used as the index for pore structure decreased. In this study, equilibrium reactions were regarded as a sort of addition reaction for a easier analysis. This analysis based on the concept of addition chemical potential suggested that decreases in the discrete pore ratio were advantageous for the adsorption of complex ion species with higher valence, and average valence of the adsorbed species within the exchanger was shifted to the higher side. For this reason, it is assumed that the coefficient of selectivity became larger with a decrease in the discrete pore ratio. There is also a marked change in the coefficient of selectivity with temperature, and this becomes greater the higher the temperature. The ΔH of the present system accompanying the complex forming reaction is estimated to be 7 to 8 kcal/mol, and this value suggests that the temperature effect of the complex forming reaction contributes greatly to the change in selectivity with temperature. (author)

Equilibrium Strategy Based Recycling Facility Site Selection towards Mitigating Coal Gangue Contamination

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Jiuping Xu

2017-02-01

Full Text Available Environmental pollution caused by coal gangue has been a significant challenge for sustainable development; thus, many coal gangue reduction approaches have been proposed in recent years. In particular, coal gangue facility (CGF construction has been considered as an efficient method for the control and recycling of coal gangue. Meanwhile, the identification and selection of suitable CGF sites is a fundamental task for the government. Therefore, based on the equilibrium strategy, a site selection approach under a fuzzy environment is developed to mitigate coal gangue contamination, which integrates a geographical information system (GIS technique and a bi-level model to identify candidate CGF sites and to select the most suitable one. In this situation, the GIS technique used to identify potential feasible sites is able to integrate a great deal of geographical data tofitwithpracticalcircumstances;thebi-levelmodelusedtoscreentheappropriatesitecanreasonably dealwiththeconflictsbetweenthelocalauthorityandthecolliery. Moreover,aKarush–Kuhn–Tucker (KKT condition-based approach is used to find an optimal solution, and a case study is given to demonstrate the effectiveness of the proposed method. The results across different scenarios show that appropriate site selection can achieve coal gangue reduction targets and that a suitable excess stack level can realize an environmental-economic equilibrium. Finally, some propositions and management recommendations are given.

Computation of Phase Equilibrium and Phase Envelopes

DEFF Research Database (Denmark)

Ritschel, Tobias Kasper Skovborg; Jørgensen, John Bagterp

formulate the involved equations in terms of the fugacity coefficients. We present expressions for the first-order derivatives. Such derivatives are necessary in computationally efficient gradient-based methods for solving the vapor-liquid equilibrium equations and for computing phase envelopes. Finally, we......In this technical report, we describe the computation of phase equilibrium and phase envelopes based on expressions for the fugacity coefficients. We derive those expressions from the residual Gibbs energy. We consider 1) ideal gases and liquids modeled with correlations from the DIPPR database...... and 2) nonideal gases and liquids modeled with cubic equations of state. Next, we derive the equilibrium conditions for an isothermal-isobaric (constant temperature, constant pressure) vapor-liquid equilibrium process (PT flash), and we present a method for the computation of phase envelopes. We...

Existence of nash equilibrium in competitive nonlinear pricing games with adverse selection

OpenAIRE

Monteiro, P. K.

2003-01-01

We show that for a large class of competitive nonlinear pricing games with adverse selection, the property of better-reply security is naturally satisfied - thus, resolving via a result due to Reny (1999) the issue of existence of Nash equilibrium for a large class of competitive nonlinear pricing games.

Equilibrium and non-equilibrium extraction separation of rare earth metals in presence of diethylenetriaminepentaacetic acid in aqueous phase

International Nuclear Information System (INIS)

Azis, Abdul; Teramoto, Masaaki; Matsuyama, Hideto.

1995-01-01

Equilibrium and non-equilibrium extraction separations of rare earth metals were carried out in the presence of chelating agent in the aqueous phase. The separation systems of the rare earth metal mixtures used were Y/Dy, Y/Ho, Y/Er and Y/Tm, and the chelating agent and the extractant were diethylenetriaminepentaacetic acid (DTPA) and bis (2,4,4-trimethylpentyl) phosphinic acid (CYANEXR 272), respectively. For Y/Dy and Y/Ho systems, higher selectivities were obtained in equilibrium separation compared with those in non-equilibrium separation. On the other hand, the selectivities in non-equilibrium separation were higher for Y/Er and Y/Tm systems. In the separation condition suitable to each system, the addition of DTPA to the aqueous phase was found to be very effective for obtaining higher selectivities. The distribution ratios of the rare earth metals and the selectivities in the equilibrium separations obtained experimentally were thoroughly analyzed by considering various equilibria such as the extraction equilibrium and the complex formation equilibrium between rare earth metals and DTPA in the aqueous phase. Moreover, the extraction rates and the selectivities in the non-equilibrium separations were also analyzed by the extraction model considering the dissociation reactions of the rare earth metal-DTPA complexes in the aqueous stagnant layer. Based on these analyses, we presented an index which is useful for selecting the optimum operation mode. Using this index, we can predict that the selectivities under equilibrium conditions are higher than those under non-equilibrium conditions for Y/Dy and Y/Ho systems, while for Y/Er and Y/Tm systems, higher selectivities are obtained under non-equilibrium conditions. The experimental results were in agreement with predictions by this index. Further, the selectivities in various systems including other chelating agents and extractants were discussed based on this index. (J.P.N.)

The adsorption coefficient (KOC) of chlorpyrifos in clay soil

International Nuclear Information System (INIS)

Halimah Muhamad; Nashriyah Mat; Tan Yew Ai; Ismail Sahid

2005-01-01

The purpose of this study was to determine the adsorption coefficient (KOC) of chlorpyrifos in clay soil by measuring the Freundlich adsorption coefficient (Kads(f)) and desorption coefficient (1/n value) of chlorpyrifos. It was found that the Freundlich adsorption coefficient (Kads(f)) and the linear regression (r2) of the Freundlich adsorption isotherm for chlorpyrifos in the clay soil were 52.6 L/kg and 0.5244, respectively. Adsorption equilibrium time was achieved within 24 hours for clay soil. This adsorption equilibrium time was used to determine the effect of concentration on adsorption. The adsorption coefficient (KOC) of clay soil was found to be 2783 L/kg with an initial concentration solution of 1 μg/g, soil-solution ratio (1:5) at 300 C when the equilibrium between the soil matrix and solution was 24 hours. The Kdes decreased over four repetitions of the desorption process. The chlorpyrifos residues may be strongly adsorbed onto the surface of clay. (Author)

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.

Studies on the matched potential method for determining the selectivity coefficients of ion-selective electrodes based on neutral ionophores: experimental and theoretical verification.

Science.gov (United States)

Tohda, K; Dragoe, D; Shibata, M; Umezawa, Y

2001-06-01

A theory is presented that describes the matched potential method (MPM) for the determination of the potentiometric selectivity coefficients (KA,Bpot) of ion-selective electrodes for two ions with any charge. This MPM theory is based on electrical diffuse layers on both the membrane and the aqueous side of the interface, and is therefore independent of the Nicolsky-Eisenman equation. Instead, the Poisson equation is used and a Boltzmann distribution is assumed with respect to all charged species, including primary, interfering and background electrolyte ions located at the diffuse double layers. In this model, the MPM-selectivity coefficients of ions with equal charge (ZA = ZB) are expressed as the ratio of the concentrations of the primary and interfering ions in aqueous solutions at which the same amounts of the primary and interfering ions permselectively extracted into the membrane surface. For ions with unequal charge (ZA not equal to ZB), the selectivity coefficients are expressed as a function not only of the amounts of the primary and interfering ions permeated into the membrane surface, but also of the primary ion concentration in the initial reference solution and the delta EMF value. Using the measured complexation stability constants and single ion distribution coefficients for the relevant systems, the corresponding MPM selectivity coefficients can be calculated from the developed MPM theory. It was found that this MPM theory is capable of accurately and precisely predicting the MPM selectivity coefficients for a series of ion-selective electrodes (ISEs) with representative ionophore systems, which are generally in complete agreement with independently determined MPM selectivity values from the potentiometric measurements. These results also conclude that the assumption for the Boltzmann distribution was in fact valid in the theory. The recent critical papers on MPM have pointed out that because the MPM selectivity coefficients are highly concentration

Mathematical models and equilibrium in irreversible microeconomics

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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.

Reaction Equilibrium of the ω-Transamination of (S)-Phenylethylamine

DEFF Research Database (Denmark)

Voges, Matthias; Abu, Rohana; Deslauriers, Maria Gundersen

2017-01-01

This work focuses on the thermodynamic equilibrium of the ω-transaminase-catalyzed reaction of (S)-phenylethylamine with cyclohexanone to acetophenone and cyclohexylamine in aqueous solution. For this purpose, the equilibrium concentrations of the reaction were experimentally investigated under...... varying reaction conditions. It was observed that the temperature (30 and 37 °C), the pH (between pH 7 and pH 9), as well as the initial reactant concentrations (between 5 and 50 mmol·kg-1) influenced the equilibrium position of the reaction. The position of the reaction equilibrium was moderately shifted...... position to the reactant side. In order to explain these effects, the activity coefficients of the reacting agents were calculated and the activity-based thermodynamic equilibrium constant Kth of the reaction was determined. For this purpose, the activity coefficients of the reacting agents were modeled...

Transport coefficients in high-temperature ionized air flows with electronic excitation

Science.gov (United States)

Istomin, V. A.; Oblapenko, G. P.

2018-01-01

Transport coefficients are studied in high-temperature ionized air mixtures using the modified Chapman-Enskog method. The 11-component mixture N2/N2+/N /N+/O2/O2+/O /O+/N O /N O+/e- , taking into account the rotational and vibrational degrees of freedom of molecules and electronic degrees of freedom of both atomic and molecular species, is considered. Using the PAINeT software package, developed by the authors of the paper, in wide temperature range calculations of the thermal conductivity, thermal diffusion, diffusion, and shear viscosity coefficients for an equilibrium ionized air mixture and non-equilibrium flow conditions for mixture compositions, characteristic of those in shock tube experiments and re-entry conditions, are performed. For the equilibrium air case, the computed transport coefficients are compared to those obtained using simplified kinetic theory algorithms. It is shown that neglecting electronic excitation leads to a significant underestimation of the thermal conductivity coefficient at temperatures higher than 25 000 K. For non-equilibrium test cases, it is shown that the thermal diffusion coefficients of neutral species and the self-diffusion coefficients of all species are strongly affected by the mixture composition, while the thermal conductivity coefficient is most strongly influenced by the degree of ionization of the flow. Neglecting electronic excitation causes noticeable underestimation of the thermal conductivity coefficient at temperatures higher than 20 000 K.

An equilibrium for frustrated quantum spin systems in the stochastic state selection method

International Nuclear Information System (INIS)

Munehisa, Tomo; Munehisa, Yasuko

2007-01-01

We develop a new method to calculate eigenvalues in frustrated quantum spin models. It is based on the stochastic state selection (SSS) method, which is an unconventional Monte Carlo technique that we have investigated in recent years. We observe that a kind of equilibrium is realized under some conditions when we repeatedly operate a Hamiltonian and a random choice operator, which is defined by stochastic variables in the SSS method, to a trial state. In this equilibrium, which we call the SSS equilibrium, we can evaluate the lowest eigenvalue of the Hamiltonian using the statistical average of the normalization factor of the generated state. The SSS equilibrium itself has already been observed in unfrustrated models. Our study in this paper shows that we can also see the equilibrium in frustrated models, with some restriction on values of a parameter introduced in the SSS method. As a concrete example, we employ the spin-1/2 frustrated J 1 -J 2 Heisenberg model on the square lattice. We present numerical results on the 20-, 32-, and 36-site systems, which demonstrate that statistical averages of the normalization factors reproduce the known exact eigenvalue to good precision. Finally, we apply the method to the 40-site system. Then we obtain the value of the lowest energy eigenvalue with an error of less than 0.2%

Review on cation exchange selectivity coefficients for MX-80 bentonite

International Nuclear Information System (INIS)

Domenech, C.; Arcos, D.; Duro, L.; Sellin, P.

2005-01-01

Full text of publication follows: Bentonite is considered as engineered barrier in the near field of a nuclear waste repository due to its low permeability, what impedes groundwater flow to the nuclear waste, and its high retention capacity (sorption) of radionuclides in the eventuality of groundwater intrusion. One of the main retention processes occurring at the bentonite surface is ion exchange. This process may exert a strong control on the mobility of major pore water cations. Changes in major cation concentration, especially calcium, can affect the dissolution-precipitation of calcite, which in turn controls one of the key parameters in the system: pH. The cation exchange process is usually described according to the Gaines-Thomas convention: Ca 2+ + 2 NaX = CaX 2 + 2 Na + , K Ca = (N Ca x a 2 Na + )/(N 2 Na x a Ca 2+ ) where K Ca is the selectivity coefficient for the Ca by Na exchange, ai is the activity of cation 'i' in solution and NJ the equivalent fractional occupancy of cation 'J' in bentonite. Parameters such as solid to liquid (S:L) ratio and dry density of the solid have an important influence on the value of selectivity coefficients (K ex ). Although in most geochemical modelling works, K ex values are directly taken from experiments conducted at low S:L ratios and low dry densities, the expected conditions in a deep geological nuclear waste repository are higher S:L and higher bentonite density (1.6 g.cm -3 in the SKB design to obtain a fully water saturated density of around 2.0 g.cm -3 ). Experiments focused at obtaining selectivity coefficients under the conditions of interest face the difficulty of achieving a proper extraction and analyses of pore water without disturbing the system by the sampling method itself. In this work we have conducted a complete analyses of published data on MX-80 bentonite cationic exchange in order to assess the effect of the S:L ratio and dry density on the value of the selectivity coefficients determined so far

Adaptive Topographies and Equilibrium Selection in an Evolutionary Game

Science.gov (United States)

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

2015-01-01

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

Feature Genes Selection Using Supervised Locally Linear Embedding and Correlation Coefficient for Microarray Classification.

Science.gov (United States)

Xu, Jiucheng; Mu, Huiyu; Wang, Yun; Huang, Fangzhou

2018-01-01

The selection of feature genes with high recognition ability from the gene expression profiles has gained great significance in biology. However, most of the existing methods have a high time complexity and poor classification performance. Motivated by this, an effective feature selection method, called supervised locally linear embedding and Spearman's rank correlation coefficient (SLLE-SC 2 ), is proposed which is based on the concept of locally linear embedding and correlation coefficient algorithms. Supervised locally linear embedding takes into account class label information and improves the classification performance. Furthermore, Spearman's rank correlation coefficient is used to remove the coexpression genes. The experiment results obtained on four public tumor microarray datasets illustrate that our method is valid and feasible.

Relativistic phenomenological equations and transformation laws of relative coefficients

Directory of Open Access Journals (Sweden)

Patrizia Rogolino

2017-06-01

Full Text Available The aim of this paper is to derive the phenomenological equations in the context of special relativistic non-equilibrium thermodynamics with internal variables. In particular, after introducing some results developed in our previous paper, by means of classical non-equilibrium thermodynamic procedure and under suitable assumptions on the entropy density production, the phenomenological equations and transformation laws of phenomenological coefficients are derived. Finally, some symmetries of aforementioned coefficients are obtained.

Confirmation of selected milk and meat radionuclide-transfer coefficients

International Nuclear Information System (INIS)

Ward, G.M.; Johnson, J.E.

1983-01-01

The elements selected for study of their transfer coefficients to eggs, poultry meat, milk and beef were Mo, Tc, Te, and Ba. The radionuclides used in the study were the gamma-emitting radionuclides 99 Mo, /sup 123m/Te and 133 Ba. 133 Ba was selected because 140 Ba- 140 La is produced infrequently and availability was uncertain. 133 Ba has a great advantage for our type of experiment because of its longer physical half-life. 99 Tc is a pure beta-emitter and was used in the first three animal experiments because we could not obtain the gamma-emitting /sup 95m/Tc. A supply of this nuclide was recently obtained, however, for the second cow experiment

Transport Coefficients from Large Deviation Functions

OpenAIRE

Gao, Chloe Ya; Limmer, David T.

2017-01-01

We describe a method for computing transport coefficients from the direct evaluation of large deviation functions. This method is general, relying on only equilibrium fluctuations, and is statistically efficient, employing trajectory based importance sampling. Equilibrium fluctuations of molecular currents are characterized by their large deviation functions, which are scaled cumulant generating functions analogous to the free energies. A diffusion Monte Carlo algorithm is used to evaluate th...

Dynamics analysis of SIR epidemic model with correlation coefficients and clustering coefficient in networks.

Science.gov (United States)

Zhang, Juping; Yang, Chan; Jin, Zhen; Li, Jia

2018-07-14

In this paper, the correlation coefficients between nodes in states are used as dynamic variables, and we construct SIR epidemic dynamic models with correlation coefficients by using the pair approximation method in static networks and dynamic networks, respectively. Considering the clustering coefficient of the network, we analytically investigate the existence and the local asymptotic stability of each equilibrium of these models and derive threshold values for the prevalence of diseases. Additionally, we obtain two equivalent epidemic thresholds in dynamic networks, which are compared with the results of the mean field equations. Copyright © 2018 Elsevier Ltd. All rights reserved.

How far are transmission measurements of pre-equilibrium stopping influenced by impact parameter selection?

International Nuclear Information System (INIS)

Semrad, D.; Bergsmann, M.; Bauer, P.; Diez-Muino, R.; Arnau, S.A.

2000-01-01

A slow ion that impinges on a target will need to travel a certain distance within the target - called pre-equilibrium length - in order to reach charge equilibrium. In this transient region, projectiles may suffer energy loss different from the mean value. For gas targets, most of the relevant cross-sections and energy transfers can be determined separately by experiment. This allows one to relate these data to the stopping cross-section and to simulate the passage of ions through gas by Monte-Carlo techniques. For solid targets matter is worse, but a universal formalism how pre-equilibrium processes may be determined from transmission data is well documented by Sigmund [14-15]. In transmission experiments usually only these projectiles are analyzed that have missed the central region of the target atoms. It is, however, a matter of fact that projectiles passing closer to the nucleus are more likely to lose energy. In the case of thin targets these projectiles are deflected out of the detector acceptance leading to a reduction of the measured average energy loss. Hence, stopping data may be influenced by so-called impact parameter selection (IPS) according to the layout of the experiment. This IPS clearly acts also in the regime of pre-equilibrium stopping. Using Monte-Carlo simulation we studied to which extent in a typical transmission experiment energy loss is influenced by pre-equilibrium stopping and by IPS, respectively. For feasibility, instead of a solid target, we follow the trajectories through a dense gas target. We find that in an actual experiment with small detector opening angle the formalism to describe pre-equilibrium stopping has to include IPS

Moral Hazard, Adverse Selection and the Optimal Consumption-Leisure Choice under Equilibrium Price Dispersion

Directory of Open Access Journals (Sweden)

Sergey Malakhov

2017-09-01

Full Text Available The analysis of the optimal consumption-leisure choice under equilibrium price dispersion discovers the methodological difference between problems of moral hazard and adverse selection. While the phenomenon of moral hazard represents the individual behavioral reaction on the marginal rate of substitution of leisure for consumption proposed by the insurance policy, the adverse selection can take place on any imperfect market under equilibrium price dispersion and it looks like a market phenomenon of a natural selection between consumers with different income and different propensity to search. The analysis of health insurance where the propensity to search takes the form of the propensity to seek healthcare demonstrates that moral hazard takes place when the insurance policy proposes a suboptimal consumption-leisure choice and the increase in consumption of medical services with the reduction of leisure time represents not an unlimited demand for “free goods” but the simple process of the consumption-leisure optimization. The path of consumerism with consumer-directed plans can solve partly the problem of moral hazard because in order to eliminate moral hazard this trend should come to the re-sale of medical services under health vouchers like it takes place in the life settlement.

Evaluation of diffusion coefficients in multicomponent mixtures by means of the fluctuation theory

DEFF Research Database (Denmark)

Shapiro, Alexander

2003-01-01

We derive general expressions for diffusion coefficients in multicomponent non-ideal gas or liquid mixtures. The derivation is based on the general statistical theory of fluctuations around an equilibrium state. The matrix of diffusion coefficients is expressed in terms of the equilibrium...... characteristics. We demonstrate on several examples that the developed theory is in agreement with the established experimental facts and dependencies for the diffusion coefficients. (C) 2002 Elsevier Science B.V. All rights reserved....

Kubo Formulas for Second-Order Hydrodynamic Coefficients

International Nuclear Information System (INIS)

Moore, Guy D.; Sohrabi, Kiyoumars A.

2011-01-01

At second order in gradients, conformal relativistic hydrodynamics depends on the viscosity η and on five additional ''second-order'' hydrodynamical coefficients τ Π , κ, λ 1 , λ 2 , and λ 3 . We derive Kubo relations for these coefficients, relating them to equilibrium, fully retarded three-point correlation functions of the stress tensor. We show that the coefficient λ 3 can be evaluated directly by Euclidean means and does not in general vanish.

EquilTheTA: Thermodynamic and transport properties of complex equilibrium plasmas

International Nuclear Information System (INIS)

Colonna, G.; D'Angola, A.

2012-01-01

EquilTheTA (EQUILibrium for plasma THErmodynamics and Transport Applications) is a web-based software which calculates chemical equilibrium product concentrations from any set of reactants and determines thermodynamic and transport properties for the product mixture in wide temperature and pressure ranges. The program calculates chemical equilibrium by using a hierarchical approach, thermodynamic properties and transport coefficients starting from recent and accurate databases of atomic and molecular energy levels and collision integrals. In the calculations, Debye length and cut-off are consistently updated and virial corrections (up to third order) can be considered. Transport coefficients are calculated by using high order approximations of the Chapman-Enskog method.

On the use temperature parameterized rate coefficients in the estimation of non-equilibrium reaction rates

Science.gov (United States)

Shizgal, Bernie D.; Chikhaoui, Aziz

2006-06-01

The present paper considers a detailed analysis of the nonequilibrium effects for a model reactive system with the Chapman-Eskog (CE) solution of the Boltzmann equation as well as an explicit time dependent solution. The elastic cross sections employed are a hard sphere cross section and the Maxwell molecule cross section. Reactive cross sections which model reactions with and without activation energy are used. A detailed comparison is carried out with these solutions of the Boltzmann equation and the approximation introduced by Cukrowski and coworkers [J. Chem. Phys. 97 (1992) 9086; Chem. Phys. 89 (1992) 159; Physica A 188 (1992) 344; Chem. Phys. Lett. A 297 (1998) 402; Physica A 275 (2000) 134; Chem. Phys. Lett. 341 (2001) 585; Acta Phys. Polonica B 334 (2003) 3607.] based on the temperature of the reactive particles. We show that the Cukrowski approximation has limited applicability for the large class of reactive systems studied in this paper. The explicit time dependent solutions of the Boltzmann equation demonstrate that the CE approach is valid only for very slow reactions for which the corrections to the equilibrium rate coefficient are very small.

Varying Coefficient Panel Data Model in the Presence of Endogenous Selectivity and Fixed Effects

OpenAIRE

Malikov, Emir; Kumbhakar, Subal C.; Sun, Yiguo

2013-01-01

This paper considers a flexible panel data sample selection model in which (i) the outcome equation is permitted to take a semiparametric, varying coefficient form to capture potential parameter heterogeneity in the relationship of interest, (ii) both the outcome and (parametric) selection equations contain unobserved fixed effects and (iii) selection is generalized to a polychotomous case. We propose a two-stage estimator. Given consistent parameter estimates from the selection equation obta...

Thermodynamics of ion exchange equilibrium for some uni ...

African Journals Online (AJOL)

The study on thermodynamics of ion exchange equilibrium for uni-univalent Cl-/I-, Cl-/Br-, and uni-divalent Cl-/SO42-, Cl-/C2O42- reaction systems was carried out using ion exchange resin Indion FF-IP. The equilibrium constant K was calculated by taking into account the activity coefficient of ions both in solution as well as ...

Measurement of activity coefficients of mixtures by head-space gas chromatography: general procedure.

Science.gov (United States)

Luis, Patricia; Wouters, Christine; Van der Bruggen, Bart; Sandler, Stanley I

2013-08-09

Head-space gas chromatography (HS-GC) is an applicable method to perform vapor-liquid equilibrium measurements and determine activity coefficients. However, the reproducibility of the data may be conditioned by the experimental procedure concerning to the automated pressure-balanced system. The study developed in this work shows that a minimum volume of liquid in the vial is necessary to ensure the reliability of the activity coefficients since it may become a parameter that influences the magnitude of the peak areas: the helium introduced during the pressurization step may produce significant variations of the results when too small volume of liquid is selected. The minimum volume required should thus be evaluated prior to obtain experimentally the concentration in the vapor phase and the activity coefficients. In this work, the mixture acetonitrile-toluene is taken as example, requiring a sample volume of more than 5mL (about more than 25% of the vial volume). The vapor-liquid equilibrium and activity coefficients of mixtures at different concentrations (0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9 molar fraction) and four temperatures (35, 45, 55 and 70°C) have been determined. Relative standard deviations (RSD) lower than 5% have been obtained, indicating the good reproducibility of the method when a sample volume larger than 5mL is used. Finally, a general procedure to measure activity coefficients by means of pressure-balanced head-space gas chromatography is proposed. Copyright © 2013 Elsevier B.V. All rights reserved.

Equilibrium problems for Raney densities

Science.gov (United States)

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

2015-07-01

The Raney numbers are a class of combinatorial numbers generalising the Fuss-Catalan numbers. They are indexed by a pair of positive real numbers (p, r) with p > 1 and 0 0 and similarly use both methods to identify the equilibrium problem for (p, r) = (θ/q + 1, 1/q), θ > 0 and q \\in Z+ . The Wiener-Hopf method is used to extend the latter to parameters (p, r) = (θ/q + 1, m + 1/q) for m a non-negative integer, and also to identify the equilibrium problem for a family of densities with moments given by certain binomial coefficients.

Extraction of benzene and cyclohexane using [BMIM][N(CN)2] and their equilibrium modeling

Science.gov (United States)

Ismail, Marhaina; Bustam, M. Azmi; Man, Zakaria

2017-12-01

The separation of aromatic compound from aliphatic mixture is one of the essential industrial processes for an economically green process. In order to determine the separation efficiency of ionic liquid (IL) as a solvent in the separation, the ternary diagram of liquid-liquid extraction (LLE) 1-butyl-3-methylimidazolium dicyanamide [BMIM][N(CN)2] with benzene and cyclohexane was studied at T=298.15 K and atmospheric pressure. The solute distribution coefficient and solvent selectivity derived from the equilibrium data were used to evaluate if the selected ionic liquid can be considered as potential solvent for the separation of benzene from cyclohexane. The experimental tie line data was correlated using non-random two liquid model (NRTL) and Margules model. It was found that the solute distribution coefficient is (0.4430-0.0776) and selectivity of [BMIM][N(CN)2] for benzene is (53.6-13.9). The ternary diagram showed that the selected IL can perform the separation of benzene and cyclohexane as it has extractive capacity and selectivity. Therefore, [BMIM][N(CN)2] can be considered as a potential extracting solvent for the LLE of benzene and cyclohexane.

Stochastic approach to equilibrium and nonequilibrium thermodynamics.

Science.gov (United States)

Tomé, Tânia; de Oliveira, Mário J

2015-04-01

We develop the stochastic approach to thermodynamics based on stochastic dynamics, which can be discrete (master equation) and continuous (Fokker-Planck equation), and on two assumptions concerning entropy. The first is the definition of entropy itself and the second the definition of entropy production rate, which is non-negative and vanishes in thermodynamic equilibrium. Based on these assumptions, we study interacting systems with many degrees of freedom in equilibrium or out of thermodynamic equilibrium and how the macroscopic laws are derived from the stochastic dynamics. These studies include the quasiequilibrium processes; the convexity of the equilibrium surface; the monotonic time behavior of thermodynamic potentials, including entropy; the bilinear form of the entropy production rate; the Onsager coefficients and reciprocal relations; and the nonequilibrium steady states of chemical reactions.

Non-equilibrium reaction rates in chemical kinetic equations

Science.gov (United States)

Gorbachev, Yuriy

2018-05-01

Within the recently proposed asymptotic method for solving the Boltzmann equation for chemically reacting gas mixture, the chemical kinetic equations has been derived. Corresponding one-temperature non-equilibrium reaction rates are expressed in terms of specific heat capacities of the species participate in the chemical reactions, bracket integrals connected with the internal energy transfer in inelastic non-reactive collisions and energy transfer coefficients. Reactions of dissociation/recombination of homonuclear and heteronuclear diatomic molecules are considered. It is shown that all reaction rates are the complex functions of the species densities, similarly to the unimolecular reaction rates. For determining the rate coefficients it is recommended to tabulate corresponding bracket integrals, additionally to the equilibrium rate constants. Correlation of the obtained results with the irreversible thermodynamics is established.

Structural isotopic effect of the α/β-phase transition in the vanadium hydride and its influence on the equilibrium coefficient of separation of hydrogen isotopes in the gas-solid system

International Nuclear Information System (INIS)

Magomedbekov, Eh.P.; Bochkarev, A.V.

1999-01-01

Equilibrium coefficient of hydrogen isotope separation (α H-D ) in the system of vanadium hydride VH n (solid, n ∼ 0.7)-H 2 (g) is measured by the counterbalancing method in a circulation facility and by the method of laser desorption at 298, 373, and 437 K. It is shown that the combination of highly anharmonic potential in the lattice octahedral sites and in significant difference in the energy of hydrogen atom coordination for tetra- and octahedral sites is the reason for unusual behaviour of the hydrogen isotope separation coefficient and the difference in crystal structures of vanadium hydride and deuteride [ru

Phase coexistence in thin liquid films stabilized by colloidal particles: equilibrium and non-equilibrium properties

International Nuclear Information System (INIS)

Blawzdziewicz, J.; Wajnryb, E.

2005-01-01

Phase equilibria between regions of different thickness in thin liquid films stabilized by colloidal particles are investigated using a quasi-two-dimensional thermodynamic formalism. Appropriate equilibrium conditions for the film tension, normal pressure, and chemical potential of the particles in the film are formulated, and it is shown that the relaxation of these parameters occurs consecutively on three distinct time scales. Film stratification is described quantitatively for a hard-sphere suspension using a Monte-Carlo method to evaluate thermodynamic equations of state. Coexisting phases are determined for systems in constrained- and full-equilibrium states that correspond to different stages of film relaxation. We also evaluated the effective viscosity coefficients for two-dimensional compressional and shear flows of a film and the self and collective mobility coefficients of the stabilizing particles. The hydrodynamic calculations were performed using a multiple-reflection representation of Stokes flow between two free surfaces. In this approach, the particle-laden film is equivalent to a periodic system of spheres with a unit cell that is much smaller in the transverse direction than in the lateral direction. (author)

Wavelength selection for portable noninvasive blood component measurement system based on spectral difference coefficient and dynamic spectrum

Science.gov (United States)

Feng, Ximeng; Li, Gang; Yu, Haixia; Wang, Shaohui; Yi, Xiaoqing; Lin, Ling

2018-03-01

Noninvasive blood component analysis by spectroscopy has been a hotspot in biomedical engineering in recent years. Dynamic spectrum provides an excellent idea for noninvasive blood component measurement, but studies have been limited to the application of broadband light sources and high-resolution spectroscopy instruments. In order to remove redundant information, a more effective wavelength selection method has been presented in this paper. In contrast to many common wavelength selection methods, this method is based on sensing mechanism which has a clear mechanism and can effectively avoid the noise from acquisition system. The spectral difference coefficient was theoretically proved to have a guiding significance for wavelength selection. After theoretical analysis, the multi-band spectral difference coefficient-wavelength selection method combining with the dynamic spectrum was proposed. An experimental analysis based on clinical trial data from 200 volunteers has been conducted to illustrate the effectiveness of this method. The extreme learning machine was used to develop the calibration models between the dynamic spectrum data and hemoglobin concentration. The experiment result shows that the prediction precision of hemoglobin concentration using multi-band spectral difference coefficient-wavelength selection method is higher compared with other methods.

Mental Equilibrium and Rational Emotions

OpenAIRE

Eyal Winter; Ignacio Garcia-Jurado; Jose Mendez-Naya; Luciano Mendez-Naya

2009-01-01

We introduce emotions into an equilibrium notion. In a mental equilibrium each player "selects" an emotional state which determines the player's preferences over the outcomes of the game. These preferences typically differ from the players' material preferences. The emotional states interact to play a Nash equilibrium and in addition each player's emotional state must be a best response (with respect to material preferences) to the emotional states of the others. We discuss the concept behind...

Study on U-Ra equilibrium coefficient of the in-situ leaching sandstone-type uranium deposits: A case study of Qianjiadian uranium deposit

International Nuclear Information System (INIS)

Xia Yuliang; Xiu Qunye; Han Jun; Li Linqiang; Zheng Jiwei

2013-01-01

This paper investigated the U-Ra equilibrium coefficient (K-p) of mineralized sandstone and mudstone, and unmineralized sandstone and mudstone for the in-situ leaching sandstone-type uranium deposits. It is surprised that all of the mineralized sandstone and mudstone are both relatively to be partial to uranium, but all of the unmineralized sandstone and mudstone are both relatively to be partial to radium. Meanwhile the uranium in mineralized mudstone is relatively richer than that in mineralized sandstone, and the radium in unmineralized mudstone is relatively richer than that in unmineralized sandstone. It is suggested that mudstones were permeable at the uranium mineralized phase and the unmineralized mudstone and sandstone could serve as important mineralized uranium source. (authors)

Overview of models allowing calculation of activity coefficients

Energy Technology Data Exchange (ETDEWEB)

Jaussaud, C.; Sorel, C

2004-07-01

Activity coefficients must be estimated to accurately quantify the extraction equilibrium involved in spent fuel reprocessing. For these calculations, binary data are required for each electrolyte over a concentration range sometimes exceeding the maximum solubility. The activity coefficients must be extrapolated to model the behavior of binary supersaturated aqueous solution. According to the bibliography, the most suitable models are based on the local composition concept. (authors)

Instability Versus Equilibrium Propagation of Laser Beam in Plasma

OpenAIRE

Lushnikov, Pavel M.; Rose, Harvey A.

2003-01-01

We obtain, for the first time, an analytic theory of the forward stimulated Brillouin scattering instability of a spatially and temporally incoherent laser beam, that controls the transition between statistical equilibrium and non-equilibrium (unstable) self-focusing regimes of beam propagation. The stability boundary may be used as a comprehensive guide for inertial confinement fusion designs. Well into the stable regime, an analytic expression for the angular diffusion coefficient is obtain...

Ion exchange equilibrium for some uni-univalent and uni-divalent ...

African Journals Online (AJOL)

The study on thermodynamics of ion exchange equilibrium for uni-univalent Cl-/I-, Cl-/Br-, and uni-divalent Cl-/SO42-, Cl-/C2O42- reaction systems was carried out using ion exchange resin Duolite A-102 D. The equilibrium constant K was calculated by taking into account the activity coefficient of ions both in solution as well ...

Determination of equilibrium electron temperature and times using an electron swarm model with BOLSIG+ calculated collision frequencies and rate coefficients

International Nuclear Information System (INIS)

Pusateri, Elise N.; Morris, Heidi E.; Nelson, Eric M.; Ji, Wei

2015-01-01

Electromagnetic pulse (EMP) events produce low-energy conduction electrons from Compton electron or photoelectron ionizations with air. It is important to understand how conduction electrons interact with air in order to accurately predict EMP evolution and propagation. An electron swarm model can be used to monitor the time evolution of conduction electrons in an environment characterized by electric field and pressure. Here a swarm model is developed that is based on the coupled ordinary differential equations (ODEs) described by Higgins et al. (1973), hereinafter HLO. The ODEs characterize the swarm electric field, electron temperature, electron number density, and drift velocity. Important swarm parameters, the momentum transfer collision frequency, energy transfer collision frequency, and ionization rate, are calculated and compared to the previously reported fitted functions given in HLO. These swarm parameters are found using BOLSIG+, a two term Boltzmann solver developed by Hagelaar and Pitchford (2005), which utilizes updated cross sections from the LXcat website created by Pancheshnyi et al. (2012). We validate the swarm model by comparing to experimental effective ionization coefficient data in Dutton (1975) and drift velocity data in Ruiz-Vargas et al. (2010). In addition, we report on electron equilibrium temperatures and times for a uniform electric field of 1 StatV/cm for atmospheric heights from 0 to 40 km. We show that the equilibrium temperature and time are sensitive to the modifications in the collision frequencies and ionization rate based on the updated electron interaction cross sections

Condensation coefficient of water in a weak condensation state

International Nuclear Information System (INIS)

Kobayashi, Kazumichi; Watanabe, Shunsuke; Yamano, Daigo; Yano, Takeru; Fujikawa, Shigeo

2008-01-01

The condensation coefficient of water at a vapor-liquid interface is determined by combining shock tube experiments and numerical simulations of the Gaussian-BGK Boltzmann equation. The time evolution in thickness of a liquid film, which is formed on the shock tube endwall behind the shock wave reflected at the endwall, is measured with an optical interferometer consisting of the physical beam and the reference one. The reference beam is utilized to eliminate systematic noises from the physical beam. The growth rate of the film is evaluated from the measured time evolution and it is incorporated into the kinetic boundary condition for the Boltzmann equation. From a numerical simulation using the boundary condition, the condensation coefficient of water is uniquely deduced. The results show that, in a condition of weak condensation near a vapor-liquid equilibrium state, the condensation coefficient of water is almost equal to the evaporation coefficient estimated by molecular dynamics simulations near a vapor-liquid equilibrium state and it decreases as the system becomes a nonequilibrium state. The condensation coefficient of water is nearly identical with that of methanol [Mikami, S., Kobayashi, K., Ota, T., Fujikawa, S., Yano, T., Ichijo, M., 2006. Molecular gas dynamics approaches to interfacial phenomena accompanied with condensation. Exp. Therm. Fluid Sci. 30, 795-800].

Condensation coefficient of water in a weak condensation state

Science.gov (United States)

Kobayashi, Kazumichi; Watanabe, Shunsuke; Yamano, Daigo; Yano, Takeru; Fujikawa, Shigeo

2008-07-01

The condensation coefficient of water at a vapor-liquid interface is determined by combining shock tube experiments and numerical simulations of the Gaussian-BGK Boltzmann equation. The time evolution in thickness of a liquid film, which is formed on the shock tube endwall behind the shock wave reflected at the endwall, is measured with an optical interferometer consisting of the physical beam and the reference one. The reference beam is utilized to eliminate systematic noises from the physical beam. The growth rate of the film is evaluated from the measured time evolution and it is incorporated into the kinetic boundary condition for the Boltzmann equation. From a numerical simulation using the boundary condition, the condensation coefficient of water is uniquely deduced. The results show that, in a condition of weak condensation near a vapor-liquid equilibrium state, the condensation coefficient of water is almost equal to the evaporation coefficient estimated by molecular dynamics simulations near a vapor-liquid equilibrium state and it decreases as the system becomes a nonequilibrium state. The condensation coefficient of water is nearly identical with that of methanol [Mikami, S., Kobayashi, K., Ota, T., Fujikawa, S., Yano, T., Ichijo, M., 2006. Molecular gas dynamics approaches to interfacial phenomena accompanied with condensation. Exp. Therm. Fluid Sci. 30, 795-800].

Predicting the Equilibrium Deuterium-Tritium Fuel Layer Thickness Profile in an Indirect-Drive Hohlraum Capsule

International Nuclear Information System (INIS)

Sanchez, Jorge J.; Giedt, Warren H.

2004-01-01

A numerical procedure for calculating the equilibrium thickness distribution of a thin layer of deuterium and tritium on the inner surface of an indirect drive target sphere (∼2.0 mm in diameter) is described. Starting with an assumed uniform thickness layer and with specified thermal boundary conditions, the temperature distribution throughout the capsule and hohlraum (including natural convection in the hohlraum gas) is calculated. Results are used to make a first estimate of the final non-uniform thickness distribution of the layer. This thickness distribution is then used to make a second calculation of the temperature distribution with the same boundary conditions. Legendre polynomial coefficients are evaluated for the two temperature distributions and the two thickness profiles. Final equilibrium Legendre coefficients are determined by linear extrapolation. From these coefficients, the equilibrium layer thickness can be computed

Non-equilibrium supramolecular polymerization.

Science.gov (United States)

Sorrenti, Alessandro; Leira-Iglesias, Jorge; Markvoort, Albert J; de Greef, Tom F A; Hermans, Thomas M

2017-09-18

Supramolecular polymerization has been traditionally focused on the thermodynamic equilibrium state, where one-dimensional assemblies reside at the global minimum of the Gibbs free energy. The pathway and rate to reach the equilibrium state are irrelevant, and the resulting assemblies remain unchanged over time. In the past decade, the focus has shifted to kinetically trapped (non-dissipative non-equilibrium) structures that heavily depend on the method of preparation (i.e., pathway complexity), and where the assembly rates are of key importance. Kinetic models have greatly improved our understanding of competing pathways, and shown how to steer supramolecular polymerization in the desired direction (i.e., pathway selection). The most recent innovation in the field relies on energy or mass input that is dissipated to keep the system away from the thermodynamic equilibrium (or from other non-dissipative states). This tutorial review aims to provide the reader with a set of tools to identify different types of self-assembled states that have been explored so far. In particular, we aim to clarify the often unclear use of the term "non-equilibrium self-assembly" by subdividing systems into dissipative, and non-dissipative non-equilibrium states. Examples are given for each of the states, with a focus on non-dissipative non-equilibrium states found in one-dimensional supramolecular polymerization.

Three-dimensional stellarator equilibrium as an ohmic steady state

International Nuclear Information System (INIS)

Park, W.; Monticello, D.A.; Strauss, H.; Manickam, J.

1985-07-01

A stable three-dimensional stellarator equilibrium can be obtained numerically by a time-dependent relaxation method using small values of dissipation. The final state is an ohmic steady state which approaches an ohmic equilibrium in the limit of small dissipation coefficients. We describe a method to speed up the relaxation process and a method to implement the B vector . del p = 0 condition. These methods are applied to obtain three-dimensional heliac equilibria using the reduced heliac equations

Estimation of grass to cow's milk transfer coefficients for emergency situations

International Nuclear Information System (INIS)

Ujwal, P.; Karunakara, N.; Yashodhara, I.; Rao, Chetan; Kumara, Sudeep; Dileep, B.N.; Ravi, P.M.

2012-01-01

Several studies have been reported on soil to grass equilibrium transfer factors and grass to cow's milk transfer coefficients for 137 Cs for the environs of different nuclear power plants of both India and other parts of the world. In such studies, the activity concentration of 137 Cs is measured in grass collected from different places. Cow's milk samples are collected from nearby localities or from milk dairies and analyzed for 137 Cs and the grass to cow's milk transfer coefficient is estimated. In situation where 137 Cs is not present in measurable activity concentrations, its stable counterpart (Cs) is measured for the estimation of transfer coefficients. These transfer coefficient values are generally used in theoretical models to estimate the dose to the population for hypothetical situation of emergency. It should be noted that the transfer coefficients obtained for equilibrium conditions may not be totally applicable for emergency situation. However, studies aimed at evaluating transfer coefficients for emergency situations are sparse because nuclear power plants do not release 137 Cs during normal operating situations and therefore simulating situation of emergency release is not possible. Hence, the only method to estimate the grass to milk transfer coefficient for emergency situation is to spike the grass with small quantity of stable Cs. This paper reports the results of grass to milk transfer coefficients for stable isotope of Cesium (Cs) for emergency situation

Differential Selectivity of the Escherichia coli Cell Membrane Shifts the Equilibrium for the Enzyme-Catalyzed Isomerization of Galactose to Tagatose▿

Science.gov (United States)

Kim, Jin-Ha; Lim, Byung-Chul; Yeom, Soo-Jin; Kim, Yeong-Su; Kim, Hye-Jung; Lee, Jung-Kul; Lee, Sook-Hee; Kim, Seon-Won; Oh, Deok-Kun

2008-01-01

An Escherichia coli galactose kinase gene knockout (ΔgalK) strain, which contains the l-arabinose isomerase gene (araA) to isomerize d-galactose to d-tagatose, showed a high conversion yield of tagatose compared with the original galK strain because galactose was not metabolized by endogenous galactose kinase. In whole cells of the ΔgalK strain, the isomerase-catalyzed reaction exhibited an equilibrium shift toward tagatose, producing a tagatose fraction of 68% at 37°C, whereas the purified l-arabinose isomerase gave a tagatose equilibrium fraction of 36%. These equilibrium fractions are close to those predicted from the measured equilibrium constants of the isomerization reaction catalyzed in whole cells and by the purified enzyme. The equilibrium shift in these cells resulted from the higher uptake and lower release rates for galactose, which is a common sugar substrate, than for tagatose, which is a rare sugar product. A ΔmglB mutant had decreased uptake rates for galactose and tagatose, indicating that a methylgalactoside transport system, MglABC, is the primary contributing transporter for the sugars. In the present study, whole-cell conversion using differential selectivity of the cell membrane was proposed as a method for shifting the equilibrium in sugar isomerization reactions. PMID:18263746

Differential selectivity of the Escherichia coli cell membrane shifts the equilibrium for the enzyme-catalyzed isomerization of galactose to tagatose.

Science.gov (United States)

Kim, Jin-Ha; Lim, Byung-Chul; Yeom, Soo-Jin; Kim, Yeong-Su; Kim, Hye-Jung; Lee, Jung-Kul; Lee, Sook-Hee; Kim, Seon-Won; Oh, Deok-Kun

2008-04-01

An Escherichia coli galactose kinase gene knockout (DeltagalK) strain, which contains the l-arabinose isomerase gene (araA) to isomerize d-galactose to d-tagatose, showed a high conversion yield of tagatose compared with the original galK strain because galactose was not metabolized by endogenous galactose kinase. In whole cells of the DeltagalK strain, the isomerase-catalyzed reaction exhibited an equilibrium shift toward tagatose, producing a tagatose fraction of 68% at 37 degrees C, whereas the purified l-arabinose isomerase gave a tagatose equilibrium fraction of 36%. These equilibrium fractions are close to those predicted from the measured equilibrium constants of the isomerization reaction catalyzed in whole cells and by the purified enzyme. The equilibrium shift in these cells resulted from the higher uptake and lower release rates for galactose, which is a common sugar substrate, than for tagatose, which is a rare sugar product. A DeltamglB mutant had decreased uptake rates for galactose and tagatose, indicating that a methylgalactoside transport system, MglABC, is the primary contributing transporter for the sugars. In the present study, whole-cell conversion using differential selectivity of the cell membrane was proposed as a method for shifting the equilibrium in sugar isomerization reactions.

Phase equilibrium data for systems composed of oregano essential oil compounds and hydroalcoholic solvents at T = 298.2 K

International Nuclear Information System (INIS)

Capellini, Maria C.; Carvalho, Fernanda H.; Koshima, Cristina C.; Aracava, Keila K.; Gonçalves, Cintia B.; Rodrigues, Christianne E.C.

2015-01-01

Highlights: • (Liquid + liquid) equilibrium data for p-cymene, thymol, terpinen-4-ol, α-terpineol, ethanol and water were determined. • Complete second order models were fitted to the experimental data. • Distribution coefficients of thymol, terpinen-4-ol and α-terpineol in pure and mixed solute were evaluated. • Mass fractions of oxygenated compounds and water influenced the distribution coefficients of the essential oil components. • NRTL and UNIQUAC thermodynamic models satisfactorily describe the partition of components and solvent selectivity. - Abstract: The deterpenation process of essential oils consists of terpene removal and a consequent concentration of oxygenated compounds, which increases the sensorial quality, the aromatic potential and the oxidative stability of the oil. Deterpenation of oregano (Origanum vulgare L., Lamiaceae) essential oil, which has been used extensively as a popular medication and as an antimicrobial, antifungal, antimutagenic and a powerful antioxidant agent, can be performed by (liquid + liquid) extraction using hydroalcoholic solvents. This research presents (liquid + liquid) equilibrium data for model systems composed of p-cymene, thymol, terpinen-4-ol and α-terpineol, some of the main components of oregano essential oil, using hydrous ethanol as the solvent with the water mass fraction ranging from 0.28 to 0.41 at T = (298.2 ± 0.1) K. The results show that an increase in the hydration of the alcoholic solvent causes a negative influence on the values of the distribution coefficient for the three oxygenated compounds (thymol, terpinen-4-ol and α-terpineol), with an increase in solvent selectivity. An increase in the content of oxygenated compounds in the terpene-rich phase reduces their distribution coefficients and the selectivity values. In addition, binary interaction parameters were estimated correlating the experimental data using the NRTL and UNIQUAC thermodynamic models, and the global deviations were

Equilibrium partitioning of macromolecules in confining geometries: Improved universality with a new molecular size parameter

DEFF Research Database (Denmark)

Wang, Yanwei; Peters, Günther H.J.; Hansen, Flemming Yssing

2008-01-01

structures (CABS), allows the computation of equilibrium partition coefficients as a function of confinement size solely based on a single sampling of the configuration space of a macromolecule in bulk. Superior in computational speed to previous computational methods, CABS is capable of handling slits...... parameter for characterization of spatial confinement effects on macromolecules. Results for the equilibrium partition coefficient in the weak confinement regime depend only on the ratio ofR-s to the confinement size regardless of molecular details....

Exploring Chemical and Thermal Non-equilibrium in Nitrogen Arcs

International Nuclear Information System (INIS)

Ghorui, S; Das, A K

2012-01-01

Plasma torches operating with nitrogen are of special importance as they can operate with usual tungsten based refractory electrodes and offer radical rich non-oxidizing high temperature environment for plasma chemistry. Strong gradients in temperature as well as species densities and huge convective fluxes lead to varying degrees of chemical non-equilibrium in associated regions. An axi-symmetric two-temperature chemical non-equilibrium model of a nitrogen plasma torch has been developed to understand the effects of thermal and chemical non-equilibrium in arcs. A 2-D finite volume CFD code in association with a non-equilibrium property routine enabled extraction of steady state self-consistent distributions of various plasma quantities inside the torch under various thermal and chemical non-equilibrium conditions. Chemical non-equilibrium has been incorporated through computation of diffusive and convective fluxes in each finite volume cell in every iteration and associating corresponding thermodynamic and transport properties through the scheme of 'chemical non-equilibrium parameter' introduced by Ghorui et. al. Recombination coefficient data from Nahar et. al. and radiation data from Krey and Morris have been used in the simulation. Results are presented for distributions of temperature, pressure, velocity, current density, electric potential, species densities and chemical non-equilibrium effects. Obtained results are compared with similar results under LTE.

Quick Link Selection Method by Using Pricing Strategy Based on User Equilibrium for Implementing an Effective Urban Travel Demand Management

Directory of Open Access Journals (Sweden)

Shahriar Afandizadeh Zargari

2016-12-01

Full Text Available This paper presents a two-stage model of optimization as a quick method to choose the best potential links for implementing urban travel demand management (UTDM strategy like road pricing. The model is optimized by minimizing the hidden cost of congestion based on user equilibrium (MHCCUE. It forecasts the exact amount of flows and tolls for links in user equilibrium condition to determine the hidden cost for each link to optimize the link selection based on the network congestion priority. The results show that not only the amount of total cost is decreased, but also the number of selected links for pricing is reduced as compared with the previous toll minimization methods. Moreover, as this model just uses the traffic assignment data for calculation, it could be considered as a quick and optimum solution for choosing the potential links.

Pre-equilibrium plasma dynamics

Energy Technology Data Exchange (ETDEWEB)

Heinz, U.

1986-01-01

Approaches towards understanding and describing the pre-equilibrium stage of quark-gluon plasma formation in heavy-ion collisions are reviewed. Focus is on a kinetic theory approach to non-equilibrium dynamics, its extension to include the dynamics of color degrees of freedom when applied to the quark-gluon plasma, its quantum field theoretical foundations, and its relationship to both the particle formation stage at the very beginning of the nuclear collision and the hydrodynamic stage at late collision times. The usefulness of this approach to obtain the transport coefficients in the quark-gluon plasma and to derive the collective mode spectrum and damping rates in this phase are discussed. Comments are made on the general difficulty to find appropriated initial conditions to get the kinetic theory started, and a specific model is given that demonstrates that, once given such initial conditions, the system can be followed all the way through into the hydrodynamical regime. 39 refs., 7 figs. (LEW)

Pre-equilibrium plasma dynamics

International Nuclear Information System (INIS)

Heinz, U.

1986-01-01

Approaches towards understanding and describing the pre-equilibrium stage of quark-gluon plasma formation in heavy-ion collisions are reviewed. Focus is on a kinetic theory approach to non-equilibrium dynamics, its extension to include the dynamics of color degrees of freedom when applied to the quark-gluon plasma, its quantum field theoretical foundations, and its relationship to both the particle formation stage at the very beginning of the nuclear collision and the hydrodynamic stage at late collision times. The usefulness of this approach to obtain the transport coefficients in the quark-gluon plasma and to derive the collective mode spectrum and damping rates in this phase are discussed. Comments are made on the general difficulty to find appropriated initial conditions to get the kinetic theory started, and a specific model is given that demonstrates that, once given such initial conditions, the system can be followed all the way through into the hydrodynamical regime. 39 refs., 7 figs

Generalized Selectivity Description for Polymeric Ion-Selective Electrodes Based on the Phase Boundary Potential Model.

Science.gov (United States)

Bakker, Eric

2010-02-15

A generalized description of the response behavior of potentiometric polymer membrane ion-selective electrodes is presented on the basis of ion-exchange equilibrium considerations at the sample-membrane interface. This paper includes and extends on previously reported theoretical advances in a more compact yet more comprehensive form. Specifically, the phase boundary potential model is used to derive the origin of the Nernstian response behavior in a single expression, which is valid for a membrane containing any charge type and complex stoichiometry of ionophore and ion-exchanger. This forms the basis for a generalized expression of the selectivity coefficient, which may be used for the selectivity optimization of ion-selective membranes containing electrically charged and neutral ionophores of any desired stoichiometry. It is shown to reduce to expressions published previously for specialized cases, and may be effectively applied to problems relevant in modern potentiometry. The treatment is extended to mixed ion solutions, offering a comprehensive yet formally compact derivation of the response behavior of ion-selective electrodes to a mixture of ions of any desired charge. It is compared to predictions by the less accurate Nicolsky-Eisenman equation. The influence of ion fluxes or any form of electrochemical excitation is not considered here, but may be readily incorporated if an ion-exchange equilibrium at the interface may be assumed in these cases.

Measurements and correlation of liquid-liquid equilibrium data for the ternary (3-heptanone + phenol + water) system

International Nuclear Information System (INIS)

Xu, Gaojie; Yang, Deling; Ning, Pengge; Wang, Qingjie; Gong, Fuchun; Cao, Hongbin

2017-01-01

Highlights: • The liquid-liquid equilibrium data for 3-heptanone + phenol + water were measured. • The distribution coefficient of phenol and selectivity for solvent extraction efficiency were calculated. • The NRTL model (two regression methods) and UNIQUAC model were used to correlate the experimental data with good results. • The physical meaning of the regressed binary parameters was explained by intermolecular attractive energy. • The activity coefficient of phenol and enthalpy change in extraction process were investigated. - Abstract: Liquid-liquid equilibrium (LLE) for the ternary (3-heptanone + phenol + water) system has been determined under atmospheric pressure at 298.15 K, 303.15 K, 318.15 K and 323.15 K. The NRTL and UNIQUAC models were used to correlate the experimental results. The corresponding binary parameters were obtained and their physical meaning is explained by intermolecular attractive energy. The results from the two models agree well with experimental values. The NRTL model was more accurate than that of the UNIQUAC model. Meanwhile, the NRTL model was used to regress all the experimental values at different temperatures simultaneously, which is defined as total-regression. Compared with the individual regression by the NRTL model, the total regression by the NRTL model has fewer parameters and covers a wider interpolated range from 298.15 K to 323.15 K. The distribution coefficient for phenol changes with temperature. The phenol concentration can be expressed as a function of activity coefficient of phenol in both phases. The effect of temperature on the extraction performance of 3-heptanone was also investigated. The phenol extraction process by 3-heptanone is exothermic. The increase of temperature is not a benefit to phenol extraction.

Equilibrium of rotating and nonrotating plasmas in tokamaks

International Nuclear Information System (INIS)

Pustovitov, V.D.

2003-01-01

One studied plasma equilibrium in tokamak in case of toroidal rotation. Rotation associated centrifugal force is shown to result in decrease of equilibrium limit as to β. One analyzes unlike opinion and considers its supports. It is shown that in possible case of local improvement of equilibrium conditions associated with special selection of profile of plasma rotation rate, the combined integral effect turns to be negative one. But in case of typical conditions, decrease of equilibrium β caused by plasma rotation is negligible one and one may ignore effect of plasma rotation on its equilibrium for hot plasma [ru

Experimental measurement and prediction of (liquid + liquid + liquid) equilibrium for the system (n-hexadecane + water + triacetin)

International Nuclear Information System (INIS)

Revellame, Emmanuel D.; Holmes, William E.; Hernandez, Rafael; French, W. Todd; Forks, Allison; Ashe, Taylor; Estévez, L. Antonio

2016-01-01

Highlights: • Phase diagram for the system n-hexadecane + water + triacetin was established at T = 296.15 K and atmospheric pressure (0.1 MPa). • Both NRTL and UNIQUAC activity coefficient model adequately predicts the LLLE of the ternary system. • The phase equilibrium of the system is predominantly dictated by enthalpic contributions to the activity coefficient. - Abstract: The phase diagram for the ternary system containing (n-hexadecane + water + triacetin) was obtained experimentally at T = 296.15 K and ambient pressure. Results show that this system is of Type 3 according to the Treybal classification of ternary system. NRTL and UNIQUAC interaction parameters were calculated from binary phase equilibrium values and were used to predict the (liquid + liquid + liquid) equilibrium (LLLE) region. Results indicated that both NRTL and UNIQUAC could predict the LLLE region of the system with similar precision as indicated by the comparable standard deviations. This indicates that the enthalpic contribution to the activity coefficient is predominant and entropic contributions can be neglected.

Modelling of diffusion from equilibrium diffraction fluctuations in ordered phases

International Nuclear Information System (INIS)

Arapaki, E.; Argyrakis, P.; Tringides, M.C.

2008-01-01

Measurements of the collective diffusion coefficient D c at equilibrium are difficult because they are based on monitoring low amplitude concentration fluctuations generated spontaneously, that are difficult to measure experimentally. A new experimental method has been recently used to measure time-dependent correlation functions from the diffraction intensity fluctuations and was applied to measure thermal step fluctuations. The method has not been applied yet to measure superstructure intensity fluctuations in surface overlayers and to extract D c . With Monte Carlo simulations we study equilibrium fluctuations in Ising lattice gas models with nearest neighbor attractive and repulsive interactions. The extracted diffusion coefficients are compared to the ones obtained from equilibrium methods. The new results are in good agreement with the results from the other methods, i.e., D c decreases monotonically with coverage Θ for attractive interactions and increases monotonically with Θ for repulsive interactions. Even the absolute value of D c agrees well with the results obtained with the probe area method. These results confirm that this diffraction based method is a novel, reliable way to measure D c especially within the ordered region of the phase diagram when the superstructure spot has large intensity

Structure coefficients and strategy selection in multiplayer games.

Science.gov (United States)

McAvoy, Alex; Hauert, Christoph

2016-01-01

Evolutionary processes based on two-player games such as the Prisoner's Dilemma or Snowdrift Game are abundant in evolutionary game theory. These processes, including those based on games with more than two strategies, have been studied extensively under the assumption that selection is weak. However, games involving more than two players have not received the same level of attention. To address this issue, and to relate two-player games to multiplayer games, we introduce a notion of reducibility for multiplayer games that captures what it means to break down a multiplayer game into a sequence of interactions with fewer players. We discuss the role of reducibility in structured populations, and we give examples of games that are irreducible in any population structure. Since the known conditions for strategy selection, otherwise known as [Formula: see text]-rules, have been established only for two-player games with multiple strategies and for multiplayer games with two strategies, we extend these rules to multiplayer games with many strategies to account for irreducible games that cannot be reduced to those simpler types of games. In particular, we show that the number of structure coefficients required for a symmetric game with [Formula: see text]-player interactions and [Formula: see text] strategies grows in [Formula: see text] like [Formula: see text]. Our results also cover a type of ecologically asymmetric game based on payoff values that are derived not only from the strategies of the players, but also from their spatial positions within the population.

Communication: Equilibrium rate coefficients from atomistic simulations: The O(3P) + NO(2Π) → O2(X3Σg−) + N(4S) reaction at temperatures relevant to the hypersonic flight regime

International Nuclear Information System (INIS)

Castro-Palacio, Juan Carlos; Bemish, Raymond J.; Meuwly, Markus

2015-01-01

The O( 3 P) + NO( 2 Π) → O 2 (X 3 Σ g − ) + N( 4 S) reaction is among the N- and O- involving reactions that dominate the energetics of the reactive air flow around spacecraft during hypersonic atmospheric re-entry. In this regime, the temperature in the bow shock typically ranges from 1000 to 20 000 K. The forward and reverse rate coefficients for this reaction derived directly from trajectory calculations over this range of temperature are reported in this letter. Results compare well with the established equilibrium constants for the same reaction from thermodynamic quantities derived from spectroscopy in the gas phase which paves the way for large-scale in silico investigations of equilibrium rates under extreme conditions

Communication: Equilibrium rate coefficients from atomistic simulations: The O((3)P) + NO((2)Π) → O2(X(3)Σg(-)) + N((4)S) reaction at temperatures relevant to the hypersonic flight regime.

Science.gov (United States)

Castro-Palacio, Juan Carlos; Bemish, Raymond J; Meuwly, Markus

2015-03-07

The O((3)P) + NO((2)Π) → O2(X(3)Σg(-)) + N((4)S) reaction is among the N- and O- involving reactions that dominate the energetics of the reactive air flow around spacecraft during hypersonic atmospheric re-entry. In this regime, the temperature in the bow shock typically ranges from 1000 to 20,000 K. The forward and reverse rate coefficients for this reaction derived directly from trajectory calculations over this range of temperature are reported in this letter. Results compare well with the established equilibrium constants for the same reaction from thermodynamic quantities derived from spectroscopy in the gas phase which paves the way for large-scale in silico investigations of equilibrium rates under extreme conditions.

Identification and analysis of student conceptions used to solve chemical equilibrium problems

Science.gov (United States)

Voska, Kirk William

This study identified and quantified chemistry conceptions students use when solving chemical equilibrium problems requiring the application of Le Chatelier's principle, and explored the feasibility of designing a paper and pencil test for this purpose. It also demonstrated the utility of conditional probabilities to assess test quality. A 10-item pencil-and-paper, two-tier diagnostic instrument, the Test to Identify Student Conceptualizations (TISC) was developed and administered to 95 second-semester university general chemistry students after they received regular course instruction concerning equilibrium in homogeneous aqueous, heterogeneous aqueous, and homogeneous gaseous systems. The content validity of TISC was established through a review of TISC by a panel of experts; construct validity was established through semi-structured interviews and conditional probabilities. Nine students were then selected from a stratified random sample for interviews to validate TISC. The probability that TISC correctly identified an answer given by a student in an interview was p = .64, while the probability that TISC correctly identified a reason given by a student in an interview was p=.49. Each TISC item contained two parts. In the first part the student selected the correct answer to a problem from a set of four choices. In the second part students wrote reasons for their answer to the first part. TISC questions were designed to identify students' conceptions concerning the application of Le Chatelier's principle, the constancy of the equilibrium constant, K, and the effect of a catalyst. Eleven prevalent incorrect conceptions were identified. This study found students consistently selected correct answers more frequently (53% of the time) than they provided correct reasons (33% of the time). The association between student answers and respective reasons on each TISC item was quantified using conditional probabilities calculated from logistic regression coefficients. The

Overall mass-transfer coefficients in non-linear chromatography

DEFF Research Database (Denmark)

Mollerup, Jørgen; Hansen, Ernst

1998-01-01

In case of mass transfer where concentration differences in both phases must be taken into account, one may define an over-all mass-transfer coefficient basd on the apparent over-all concentration difference. If the equilibrium relationship is linear, i.e. in cases where a Henry´s law relationshi...

Chondroitin sulfate reduces the friction coefficient of articular cartilage.

Science.gov (United States)

Basalo, Ines M; Chahine, Nadeen O; Kaplun, Michael; Chen, Faye H; Hung, Clark T; Ateshian, Gerard A

2007-01-01

The objective of this study was to investigate the effect of chondroitin sulfate (CS)-C on the frictional response of bovine articular cartilage. The main hypothesis is that CS decreases the friction coefficient of articular cartilage. Corollary hypotheses are that viscosity and osmotic pressure are not the mechanisms that mediate the reduction in the friction coefficient by CS. In Experiment 1, bovine articular cartilage samples (n=29) were tested in either phosphate buffered saline (PBS) or in PBS containing 100mg/ml of CS following 48h incubation in PBS or in PBS+100mg/ml CS (control specimens were not subjected to any incubation). In Experiment 2, samples (n=23) were tested in four different solutions: PBS, PBS+100mg/ml CS, and PBS+polyethylene glycol (PEG) (133 or 170mg/ml). In Experiment 3, samples (n=18) were tested in three solutions of CS (0, 10 and 100mg/ml). Frictional tests (cartilage-on-glass) were performed under constant stress (0.5MPa) for 3600s and the time-dependent friction coefficient was measured. Samples incubated or tested in a 100mg/ml CS solution exhibited a significantly lower equilibrium friction coefficient than the respective PBS control. PEG solutions delayed the rise in the friction coefficient relative to the PBS control, but did not reduce the equilibrium value. Testing in PBS+10mg/ml of CS did not cause any significant decrease in the friction coefficient. In conclusion, CS at a concentration of 100mg/ml significantly reduces the friction coefficient of bovine articular cartilage and this mechanism is neither mediated by viscosity nor osmolarity. These results suggest that direct injection of CS into the joint may provide beneficial tribological effects.

Modelling of the migration of lanthanoids and actinoids in ground water; the medium dependence of equilibrium constants

International Nuclear Information System (INIS)

Biedermann, G.; Bruno, J.; Ferri, D.; Grenthe, I.; Salvatore, F.; Spahiu, K.

1982-01-01

The examples given in this communication indicate that it is possible to obtain a good estimate of the medium dependence of equilibrium constants by using the specific interaction theory. The theory is applicable both when extrapolating equilibrium constants to zero ionic strength and for the estimation of activity coefficients in mixtures of electrolytes. Many interaction coefficients are available in the literature, or can be calculated from published mean activity coefficient or isopiestic data. The magnitude of interaction coefficients can often be correlated with the charge and size of ions. This offers a possibility to estimate the coefficients for complexes, for which direct experimental information is difficult to get. The specific interaction theory is superior to the empirical equations of the Davies type. There is superior to the empirical equations of the Davies type. There is sufficient experimental information on interaction coefficients to warrant the implementation of the specific interaction approach in existing specifiation codes

A procedure to find thermodynamic equilibrium constants for CO2 and CH4 adsorption on activated carbon.

Science.gov (United States)

Trinh, T T; van Erp, T S; Bedeaux, D; Kjelstrup, S; Grande, C A

2015-03-28

Thermodynamic equilibrium for adsorption means that the chemical potential of gas and adsorbed phase are equal. A precise knowledge of the chemical potential is, however, often lacking, because the activity coefficient of the adsorbate is not known. Adsorption isotherms are therefore commonly fitted to ideal models such as the Langmuir, Sips or Henry models. We propose here a new procedure to find the activity coefficient and the equilibrium constant for adsorption which uses the thermodynamic factor. Instead of fitting the data to a model, we calculate the thermodynamic factor and use this to find first the activity coefficient. We show, using published molecular simulation data, how this procedure gives the thermodynamic equilibrium constant and enthalpies of adsorption for CO2(g) on graphite. We also use published experimental data to find similar thermodynamic properties of CO2(g) and of CH4(g) adsorbed on activated carbon. The procedure gives a higher accuracy in the determination of enthalpies of adsorption than ideal models do.

Ion-exchange equilibrium of N-acetyl-D-neuraminic acid on a strong anionic exchanger.

Science.gov (United States)

Wu, Jinglan; Ke, Xu; Zhang, Xudong; Zhuang, Wei; Zhou, Jingwei; Ying, Hanjie

2015-09-15

N-acetyl-D-neuraminic acid (Neu5Ac) is a high value-added product widely applied in the food industry. A suitable equilibrium model is required for purification of Neu5Ac based on ion-exchange chromatography. Hence, the equilibrium uptake of Neu5Ac on a strong anion exchanger, AD-1 was investigated experimentally and theoretically. The uptake of Neu5Ac by the hydroxyl form of the resin occurred primarily by a stoichiometric exchange of Neu5Ac(-) and OH(-). The experimental data showed that the selectivity coefficient for the exchange of Neu5Ac(-) with OH(-) was a non-constant quantity. Subsequently, the Saunders' model, which took into account the dissociation reactions of Neu5Ac and the condition of electroneutrality, was used to correlate the Neu5Ac sorption isotherms at various solution pHs and Neu5Ac concentrations. The model provided an excellent fit to the binary exchange data for Cl(-)/OH(-) and Neu5Ac(-)/OH(-), and an approximate prediction of equilibrium in the ternary system Cl(-)/Neu5Ac(-)/OH(-). This basic information combined with the general mass transfer model could lay the foundation for the prediction of dynamic behavior of fixed bed separation process afterwards. Copyright © 2015 Elsevier Ltd. All rights reserved.

Calculation of the mutual diffusion coefficient by equilibrium and nonequilibrium molecular dynamics

International Nuclear Information System (INIS)

Erpenbeck, J.J.; Kincaid, J.M.

1986-01-01

A nonequilibrium molecular dynamics method for the calculation of the mutual diffusion coefficient for a mixture of hard spheres is described. The method is applied to a 50-50 mixture of equidiameter particles having a mass ratio of 0.1 for the two species, at a volume of three times close-packing. By extrapolating the results to the limit of vanishing concentration gradient and infinite system size, we obtain a value in statistical agreement with the result obtained using a Green-Kubo molecular dynamics procedure, which is also described. The nonequilibrium calculation yields a mutual diffusion coefficient which decreases slightly with increasing concentration gradient. The Green-Kubo timecorrelation function for mutual diffusion displays a slow decay with time, qualitatively similar to the long-time tail which has been predicted by the hydrodynamic theory of Pomeau

Partition coefficient n-octanol/water of propranolol and atenolol at different temperatures: Experimental and theoretical studies

International Nuclear Information System (INIS)

Mohsen-Nia, M.; Ebrahimabadi, A.H.; Niknahad, B.

2012-01-01

Highlights: ► n-Octanol/water partition coefficients of propranolol and atenolol were measured. ► The effect of temperature on the partition coefficient was studied. ► The equilibrium data were correlated using the NRTL and UNIQUAC activity models. ► The binary interaction parameters of the activity models were reported. ► It is concluded that propranolol is more hydrophobic than the atenolol at 298.15 K. - Abstract: The n-octanol/water partition coefficients of propranolol and atenolol were experimentally determined by ultraviolet (UV) spectroscopy at T = (298.15, 310.15 and 314.15) K. All measurements were made at the maximum wavelength corresponding to maximum absorption. The results showed that the n-octanol/water partition coefficients of propranolol and atenolol increase with the increase of temperature. The experimental data of this work were also used to examine the phase equilibrium correlating capability of some liquid-phase models. The equilibrium experimental data were correlated using the NRTL and UNIQUAC activity coefficient models and the binary interaction parameters were reported. The average root-mea n-square deviations (RMSD) between the experimental and calculated mass fractions of the (n-octanol + propranolol + water) and (n-octanol + atenolol + water) systems were determined. From the partition coefficients obtained, it is concluded that propranolol (log P ow = 3.12 ± 0.14) is more hydrophobic than the atenolol (log P ow = 0.16 ± 0.01) at T = 298.15 K.

SRB states and nonequilibrium statistical mechanics close to equilibrium

OpenAIRE

Gallavotti, Giovannni; Ruelle, David

1996-01-01

Nonequilibrium statistical mechanics close to equilibrium is studied using SRB states and a formula for their derivatives with respect to parameters. We write general expressions for the thermodynamic fluxes (or currents) and the transport coefficients, generalizing previous results. In this framework we give a general proof of the Onsager reciprocity relations.

Isothermal temperature reactivity coefficient measurement in TRIGA reactor

International Nuclear Information System (INIS)

Zagar, T.; Ravnik, M.; Trkov, A.

2002-01-01

Direct measurement of an isothermal temperature reactivity coefficient at room temperatures in TRIGA Mark II research reactor at Jozef Stefan Institute in Ljubljana is presented. Temperature reactivity coefficient was measured in the temperature range between 15 o C and 25 o C. All reactivity measurements were performed at almost zero reactor power to reduce or completely eliminate nuclear heating. Slow and steady temperature decrease was controlled using the reactor tank cooling system. In this way the temperatures of fuel, of moderator and of coolant were kept in equilibrium throughout the measurements. It was found out that TRIGA reactor core loaded with standard fuel elements with stainless steel cladding has small positive isothermal temperature reactivity coefficient in this temperature range.(author)

Calculation of the mutual diffusion coefficient by equilibrium and nonequilibrium molecular dynamics

International Nuclear Information System (INIS)

Erpenbeck, J.J.; Kincaid, J.M.

1985-01-01

A nonequilibrium molecular dynamics method for the calculation of the mutual diffusion coefficient for a mixture of hard spheres is described. The method is applied to a 50-50 mixture of equidiameter particles having a mass ratio of 0.1 for the two species, at a volume of three times close-packing. By extrapolating the results to the limit of vanishing concentration gradient and infinite system size, we obtain a value in statistical agreement with the result obtained using a Green-Kubo molecular dynamics procedure which is also described. The nonequilibrium calculation yields a mutual diffusion coefficient which decreases slightly with increasing concentration gradient. The Green-Kubo time correlation function for mutual diffusion displays a slow decay with time, qualitatively similar to the long-time tail which has been predicted by the hydrodynamic theory of Pomeau

Comments on equilibrium, transient equilibrium, and secular equilibrium in serial radioactive decay

International Nuclear Information System (INIS)

Prince, J.R.

1979-01-01

Equations describing serial radioactive decay are reviewed along with published descriptions or transient and secular equilibrium. It is shown that terms describing equilibrium are not used in the same way by various authors. Specific definitions are proposed; they suggest that secular equilibrium is a subset of transient equilibrium

Distribution of trichloroethylene and selected aliphatic and aromatic hydrocarbons between ''weathered'' and ''unweathered'' fuel mixtures and groundwater: Equilibrium and kinetic considerations

International Nuclear Information System (INIS)

Doucette, W.J.; Dupont, R.R.

1995-01-01

The distribution of trichloroethylene and several aliphatic and aromatic fuel components between 46 weathered and 11 unweathered fuel mixtures and groundwater was investigated using a slow stirring method. The weathered fuel mixtures were obtained from several contaminated field sites. Both unlabeled and 14C-labeled test compounds were used in the distribution experiments. Analyses of the test compound concentrations over time was performed by gas chromatograph or liquid scintillation counting. The time required to reach equilibrium varied from about 24 to 72 hours. Generally, the greater the hydrophobicity of the test compounds the longer time that was required to reach equilibrium. It was also observed that the fuel/water distribution coefficients were generally larger for the weathered fuels than those measured for the unweathered fuels, in some cases by a factor of 100. The weathered fuel mixtures obtained from the field site were depleted of the more water soluble compounds over time and became significantly more enriched in long chain aliphatic hydrocarbons. The ability of several models to describe the observed distribution behavior was examined

Temperature coefficients in the Dragon low-enriched power reactor

Energy Technology Data Exchange (ETDEWEB)

Hansen, U

1972-05-15

The temperature coefficient of the fuel and of the moderator have been evaluated for the Dragon HTR design for different stages in reactor life, initial core, end of no-refuelling period and equilibrium conditions. The investigation has shown the low-enriched HTR to have a strong, positive moderator coefficient. In some cases and for special operating conditions, even leading to a positive total temperature coefficient. This does not imply, however, that the HTR is an unsafe reactor system. By adequate design of the control system, safe and reliable operating characteristics can be achieved. This has already been proved satisfactory through many years of operation of other graphite moderated systems, such as the Magnox stations.

A new correlation for two-phase critical discharge coefficient

International Nuclear Information System (INIS)

Park, Jong Woon; Chun, Moon Hyun

1989-01-01

A new simple correlation for subcooled and two-phase critical flow discharge coefficient has been developed by stepwise regression technique. The new discharge coefficient has three independent variables and they are length to hydraulic diameter ratio, degree of subcooling, and stagnation temperature. The new discharge coefficient is applied as a multiplier to homogeneous equilibrium model and Abauf's single phase critical mass flux calculation equation. This method has been tested for its accuracy by comparing with experimental data. Results of the comparison show that the agreement between the predictions with new correlation and the experimental data is good for pipes and nozzles with vertical upward flow for subcooled upstream condition and nozzles with horizontal configuration for two-phase upstream condition

Inferring the Mode of Selection from the Transient Response to Demographic Perturbations

Science.gov (United States)

Balick, Daniel; Do, Ron; Reich, David; Sunyaev, Shamil

2014-03-01

Despite substantial recent progress in theoretical population genetics, most models work under the assumption of a constant population size. Deviations from fixed population sizes are ubiquitous in natural populations, many of which experience population bottlenecks and re-expansions. The non-equilibrium dynamics introduced by a large perturbation in population size are generally viewed as a confounding factor. In the present work, we take advantage of the transient response to a population bottleneck to infer features of the mode of selection and the distribution of selective effects. We develop an analytic framework and a corresponding statistical test that qualitatively differentiates between alleles under additive and those under recessive or more general epistatic selection. This statistic can be used to bound the joint distribution of selective effects and dominance effects in any diploid sexual organism. We apply this technique to human population genetic data, and severely restrict the space of allowed selective coefficients in humans. Additionally, one can test a set of functionally or medically relevant alleles for the primary mode of selection, or determine the local regional variation in dominance coefficients along the genome.

Verifying reciprocal relations for experimental diffusion coefficients in multicomponent mixtures

DEFF Research Database (Denmark)

Medvedev, Oleg; Shapiro, Alexander

2003-01-01

The goal of the present study is to verify the agreement of the available data on diffusion in ternary mixtures with the theoretical requirement of linear non-equilibrium thermodynamics consisting in symmetry of the matrix of the phenomenological coefficients. A common set of measured diffusion...... coefficients for a three-component mixture consists of four Fickian diffusion coefficients, each being reported separately. However, the Onsager theory predicts the existence of only three independent coefficients, as one of them disappears due to the symmetry requirement. Re-calculation of the Fickian...... extended sets of experimental data and reliable thermodynamic models were available. The sensitivity of the symmetry property to different thermodynamic parameters of the models was also checked. (C) 2003 Elsevier Science B.V. All rights reserved....

Post-CHF heat transfer: a non-equilibrium, relaxation model

International Nuclear Information System (INIS)

Jones, O.C. Jr.; Zuber, N.

1977-01-01

Existing phenomenological models of heat transfer in the non-equilibrium, liquid-deficient, dispersed flow regime can sometimes predict the thermal behavior fairly well but are quite complex, requiring coupled simultaneous differential equations to describe the axial gradients of mass and energy along with those of droplet acceleration and size. In addition, empirical relations are required to express the droplet breakup and increased effective heat transfer due to holdup. This report describes the development of a different approach to the problem. It is shown that the non-equilibrium component of the total energy can be expressed as a first order, inhomogeneous relaxation equation in terms of one variable coefficient termed the Superheat Relaxation number. A demonstration is provided to show that this relaxation number can be correlated using local variables in such a manner to allow the single non-equilibrium equation to accurately calculate the effects of mass velocity and heat flux along with tube length, diameter, and critical quality for equilibrium qualities from 0.13 to over 3.0

Contribution to the evaluation of diffusion coefficients in plasmas containing argon and fluorine

International Nuclear Information System (INIS)

Novakovic, N V

2006-01-01

The theoretical values of the numerical evaluation of the electron and ion diffusion coefficients in plasmas from mixtures of argon and fluorine are presented. The temperature dependence of the diffusion coefficients for low-pressure (from 0.1 to 1.0 kPa) and low-temperature (from 500 to 5000 K) argon plasmas with 20% and 30% of added fluorine are investigated. These values are results of the applications of the specific numerical model to the evaluation plasma composition and transport coefficients in argon plasma with fluorine as additive. It is assumed that the system is kept under constant pressure and that a corresponding state of local thermodynamical equilibrium (LTE) is attained. Since the LTE can be assumed, a Maxwellian electron distribution function will be adopted. The hypothesis of LTE, which is commonly used in most of the numerical evaluations, is analysed with the modified Debye radius r D *. The binary electron and ion diffusion coefficients are calculated with the equilibrium plasma composition and with the collision frequencies. Strictly speaking, Maxwellian distribution function (in the state LTE) is not valid for low pressure, but in this case with the aid of the modified Debye radius, a Maxwellian f e M is assumed correctly. It is shown that the electron diffusion coefficients are about four orders of magnitude larger than the corresponding overall diffusion coefficients of ions. Both diffusion coefficients are lower in argon plasma with 30% than with 20% of fluorine additives, in the whole temperature range examined

Characterization of selective solar absorber under high vacuum.

Science.gov (United States)

Russo, Roberto; Monti, Matteo; di Giamberardino, Francesco; Palmieri, Vittorio G

2018-05-14

Total absorption and emission coefficients of selective solar absorbers are measured under high vacuum conditions from room temperature up to stagnation temperature. The sample under investigation is illuminated under vacuum @1000W/m 2 and the sample temperature is recorded during heat up, equilibrium and cool down. During stagnation, the absorber temperature exceeds 300°C without concentration. Data analysis allows evaluating the solar absorptance and thermal emittance at different temperatures. These in turn are useful to predict evacuated solar panel performances at operating conditions.

Development of database on the distribution coefficient. 1. Collection of the distribution coefficient data

Energy Technology Data Exchange (ETDEWEB)

Takebe, Shinichi; Abe, Masayoshi [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

2001-03-01

The distribution coefficient is very important parameter for environmental impact assessment on the disposal of radioactive waste arising from research institutes. The literature survey in the country was mainly carried out for the purpose of selecting the reasonable distribution coefficient value on the utilization of this value in the safety evaluation. This report was arranged much informations on the distribution coefficient for inputting to the database for each literature, and was summarized as a literature information data on the distribution coefficient. (author)

Cationic agent contrast-enhanced computed tomography imaging of cartilage correlates with the compressive modulus and coefficient of friction.

Science.gov (United States)

Lakin, B A; Grasso, D J; Shah, S S; Stewart, R C; Bansal, P N; Freedman, J D; Grinstaff, M W; Snyder, B D

2013-01-01

The aim of this study is to evaluate whether contrast-enhanced computed tomography (CECT) attenuation, using a cationic contrast agent (CA4+), correlates with the equilibrium compressive modulus (E) and coefficient of friction (μ) of ex vivo bovine articular cartilage. Correlations between CECT attenuation and E (Group 1, n = 12) and μ (Group 2, n = 10) were determined using 7 mm diameter bovine osteochondral plugs from the stifle joints of six freshly slaughtered, skeletally mature cows. The equilibrium compressive modulus was measured using a four-step, unconfined, compressive stress-relaxation test, and the coefficients of friction were determined from a torsional friction test. Following mechanical testing, samples were immersed in CA4+, imaged using μCT, rinsed, and analyzed for glycosaminoglycan (GAG) content using the 1,9-dimethylmethylene blue (DMMB) assay. The CECT attenuation was positively correlated with the GAG content of bovine cartilage (R(2) = 0.87, P coefficients of friction: CECT vs μ(static) (R(2) = 0.71, P = 0.002), CECT vs μ(static_equilibrium) (R(2) = 0.79, P coefficient of friction. Copyright © 2012 Osteoarthritis Research Society International. Published by Elsevier Ltd. All rights reserved.

Thermodynamically based constraints for rate coefficients of large biochemical networks.

Science.gov (United States)

Vlad, Marcel O; Ross, John

2009-01-01

Wegscheider cyclicity conditions are relationships among the rate coefficients of a complex reaction network, which ensure the compatibility of kinetic equations with the conditions for thermodynamic equilibrium. The detailed balance at equilibrium, that is the equilibration of forward and backward rates for each elementary reaction, leads to compatibility between the conditions of kinetic and thermodynamic equilibrium. Therefore, Wegscheider cyclicity conditions can be derived by eliminating the equilibrium concentrations from the conditions of detailed balance. We develop matrix algebra tools needed to carry out this elimination, reexamine an old derivation of the general form of Wegscheider cyclicity condition, and develop new derivations which lead to more compact and easier-to-use formulas. We derive scaling laws for the nonequilibrium rates of a complex reaction network, which include Wegscheider conditions as a particular case. The scaling laws for the rates are used for clarifying the kinetic and thermodynamic meaning of Wegscheider cyclicity conditions. Finally, we discuss different ways of using Wegscheider cyclicity conditions for kinetic computations in systems biology.

Study on direct determination of uranium and efficient equilibrium factor by gamma-ray spectrometer

International Nuclear Information System (INIS)

Liu Chunkui

1990-01-01

The test principle, test set and surveying methods for conducting gamma-ray spectrometry on conveyer are presented. The conversion coefficient of the spectrometer has been found by using duallinear regression analysis of uranium and radon and their higher and lower bands of gamma-ray spectra. The efficient equilibrium factor can be quickly determined, and the direct determination of uranium in the non-equilibrium condition of uranium and radium can be made

A numerical model of non-equilibrium thermal plasmas. I. Transport properties

Energy Technology Data Exchange (ETDEWEB)

Zhang XiaoNing; Xia WeiDong [Department of Thermal Science and Energy Engineering, University of Science and Technology of China, Hefei, Anhui Province 230026 (China); Li HePing [Department of Engineering Physics, Tsinghua University, Beijing 100084 (China); Murphy, Anthony B. [CSIRO Materials Science and Engineering, PO Box 218, Lindfield NSW 2070 (Australia)

2013-03-15

A self-consistent and complete numerical model for investigating the fundamental processes in a non-equilibrium thermal plasma system consists of the governing equations and the corresponding physical properties of the plasmas. In this paper, a new kinetic theory of the transport properties of two-temperature (2-T) plasmas, based on the solution of the Boltzmann equation using a modified Chapman-Enskog method, is presented. This work is motivated by the large discrepancies between the theories for the calculation of the transport properties of 2-T plasmas proposed by different authors in previous publications. In the present paper, the coupling between electrons and heavy species is taken into account, but reasonable simplifications are adopted, based on the physical fact that m{sub e}/m{sub h} Much-Less-Than 1, where m{sub e} and m{sub h} are, respectively, the masses of electrons and heavy species. A new set of formulas for the transport coefficients of 2-T plasmas is obtained. The new theory has important physical and practical advantages over previous approaches. In particular, the diffusion coefficients are complete and satisfy the mass conversation law due to the consideration of the coupling between electrons and heavy species. Moreover, this essential requirement is satisfied without increasing the complexity of the transport coefficient formulas. Expressions for the 2-T combined diffusion coefficients are obtained. The expressions for the transport coefficients can be reduced to the corresponding well-established expressions for plasmas in local thermodynamic equilibrium for the case in which the electron and heavy-species temperatures are equal.

A numerical model of non-equilibrium thermal plasmas. I. Transport properties

Science.gov (United States)

Zhang, Xiao-Ning; Li, He-Ping; Murphy, Anthony B.; Xia, Wei-Dong

2013-03-01

A self-consistent and complete numerical model for investigating the fundamental processes in a non-equilibrium thermal plasma system consists of the governing equations and the corresponding physical properties of the plasmas. In this paper, a new kinetic theory of the transport properties of two-temperature (2-T) plasmas, based on the solution of the Boltzmann equation using a modified Chapman-Enskog method, is presented. This work is motivated by the large discrepancies between the theories for the calculation of the transport properties of 2-T plasmas proposed by different authors in previous publications. In the present paper, the coupling between electrons and heavy species is taken into account, but reasonable simplifications are adopted, based on the physical fact that me/mh ≪ 1, where me and mh are, respectively, the masses of electrons and heavy species. A new set of formulas for the transport coefficients of 2-T plasmas is obtained. The new theory has important physical and practical advantages over previous approaches. In particular, the diffusion coefficients are complete and satisfy the mass conversation law due to the consideration of the coupling between electrons and heavy species. Moreover, this essential requirement is satisfied without increasing the complexity of the transport coefficient formulas. Expressions for the 2-T combined diffusion coefficients are obtained. The expressions for the transport coefficients can be reduced to the corresponding well-established expressions for plasmas in local thermodynamic equilibrium for the case in which the electron and heavy-species temperatures are equal.

Physical property, phase equilibrium, distillation. Measurement and prediction of vapor-liquid and liquid-liquid equilibria; Bussei / heiko / joryu. Kieki, ekieki heiko no sokutei to suisan

Energy Technology Data Exchange (ETDEWEB)

Tochigi, K. [Nihon Univ., Tokyo (Japan)

1998-08-05

The data on vapor-liquid equilibrium are basic data indispensable to the designing of a distillation process. The stage required for separation depends greatly upon the x-y curve, and the existence/nonexistence of an azeotropic point is also an important item to be checked. This paper describes the measurement of vapor-liquid equilibrium and liquid-liquid equilibrium, and then introduces reliable data on vapor-liquid equilibrium and parameters of an activity coefficient formula. For the prediction of vapor-liquid equilibrium, the ASOG, UNIFAC, and modified NIFAC, all being group contributive methods are utilized. The differences between these group contributive methods are based on the differences between the contributive items based on the differences in size of molecules influencing the activity coefficients and the expression of the group activity coefficient formula. The applicable number of groups of the ASOG is 43, while that of groups of the UNIFAC is 50. The modified UNIFAC covers 43 groups. The prediction of liquid-liquid equilibrium by using a group contributive method has little progressed since the of the results of the study of Magnussen et al. using the UNIFAC. 12 refs., 8 figs., 1 tab.

CFD analysis of laboratory scale phase equilibrium cell operation

Science.gov (United States)

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

2017-10-01

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

CFD analysis of laboratory scale phase equilibrium cell operation.

Science.gov (United States)

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

2017-10-01

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

Equilibrium sampling of environmental pollutants in fish: comparison with lipid-normalized concentrations and homogenization effects on chemical activity.

Science.gov (United States)

Jahnke, Annika; Mayer, Philipp; Adolfsson-Erici, Margaretha; McLachlan, Michael S

2011-07-01

Equilibrium sampling of organic pollutants into the silicone polydimethylsiloxane (PDMS) has recently been applied in biological tissues including fish. Pollutant concentrations in PDMS can then be multiplied with lipid/PDMS distribution coefficients (D(Lipid,PDMS) ) to obtain concentrations in fish lipids. In the present study, PDMS thin films were used for equilibrium sampling of polychlorinated biphenyls (PCBs) in intact tissue of two eels and one salmon. A classical exhaustive extraction technique to determine lipid-normalized PCB concentrations, which assigns the body burden of the chemical to the lipid fraction of the fish, was additionally applied. Lipid-based PCB concentrations obtained by equilibrium sampling were 85 to 106% (Norwegian Atlantic salmon), 108 to 128% (Baltic Sea eel), and 51 to 83% (Finnish lake eel) of those determined using total extraction. This supports the validity of the equilibrium sampling technique, while at the same time confirming that the fugacity capacity of these lipid-rich tissues for PCBs was dominated by the lipid fraction. Equilibrium sampling was also applied to homogenates of the same fish tissues. The PCB concentrations in the PDMS were 1.2 to 2.0 times higher in the homogenates (statistically significant in 18 of 21 cases, p equilibrium sampling and partition coefficients determined using tissue homogenates. Copyright © 2011 SETAC.

Kinetic equations within the formalism of non-equilibrium thermo field dynamics

International Nuclear Information System (INIS)

Arimitsu, Toshihico

1988-01-01

After reviewing the real-time formalism of dissipative quantum field theory, i.e. non-equilibrium thermo field dynamics (NETFD), a kinetic equation, a self-consistent equation for the dissipation coefficient and a ''mass'' or ''chemical potential'' renormalization equation for non-equilibrium transient situations are extracted out of the two-point Green's function of the Heisenberg field, in their most general forms upon the basic requirements of NETFD. The formulation is applied to the electron-phonon system, as an example, where the gradient expansion and the quasi-particle approximation are performed. The formalism of NETFD is reinvestigated in connection with the kinetic equations. (orig.)

Equilibrium Droplets on Deformable Substrates: Equilibrium Conditions.

Science.gov (United States)

Koursari, Nektaria; Ahmed, Gulraiz; Starov, Victor M

2018-05-15

Equilibrium conditions of droplets on deformable substrates are investigated, and it is proven using Jacobi's sufficient condition that the obtained solutions really provide equilibrium profiles of both the droplet and the deformed support. At the equilibrium, the excess free energy of the system should have a minimum value, which means that both necessary and sufficient conditions of the minimum should be fulfilled. Only in this case, the obtained profiles provide the minimum of the excess free energy. The necessary condition of the equilibrium means that the first variation of the excess free energy should vanish, and the second variation should be positive. Unfortunately, the mentioned two conditions are not the proof that the obtained profiles correspond to the minimum of the excess free energy and they could not be. It is necessary to check whether the sufficient condition of the equilibrium (Jacobi's condition) is satisfied. To the best of our knowledge Jacobi's condition has never been verified for any already published equilibrium profiles of both the droplet and the deformable substrate. A simple model of the equilibrium droplet on the deformable substrate is considered, and it is shown that the deduced profiles of the equilibrium droplet and deformable substrate satisfy the Jacobi's condition, that is, really provide the minimum to the excess free energy of the system. To simplify calculations, a simplified linear disjoining/conjoining pressure isotherm is adopted for the calculations. It is shown that both necessary and sufficient conditions for equilibrium are satisfied. For the first time, validity of the Jacobi's condition is verified. The latter proves that the developed model really provides (i) the minimum of the excess free energy of the system droplet/deformable substrate and (ii) equilibrium profiles of both the droplet and the deformable substrate.

Atomistic calculation of size effects on elastic coefficients in nanometre-sized tungsten layers and wires

International Nuclear Information System (INIS)

Villain, P.; Beauchamp, P.; Badawi, K.F.; Goudeau, P.; Renault, P.-O.

2004-01-01

Equilibrium state and elastic coefficients of nanometre-sized single crystal tungsten layers and wires are investigated by atomistic simulations. The variations of the equilibrium distances as a function of the layer thickness or wire cross-section are mainly due to elastic effects of surface tension forces. A strong decrease of the Young's modulus is observed when the transverse dimensions are reduced below 2-3 nm

Contribution to the study of fluoride dosing by using a membrane selective electrode

International Nuclear Information System (INIS)

Rivas, Jean de

1972-01-01

As the method of dosing fluoride ions by precipitation with lead fluorochloride is not very satisfying, the author reports the study of a new process for the dosing of the fluorine ion by using a selective electrode. After some generalities on selective electrodes (principle, types, operation principle) and some recalls and definitions (Galvani and Volta potential, stability constants of complexes, principles of diffusion in solids), the author reports the study of the diffusion potential in glass membranes, the study of the membrane potential, and the study of the ion exchange equilibrium. He presents methods of calculation of selectivity coefficients of membrane electrodes, and the reports experiments performed in laboratory

Extraction of Dunham coefficients from Murrell-Sorbie parameters

International Nuclear Information System (INIS)

Lim Teikcheng

2008-01-01

A set of relationships between parameters of the Dunham and Murrell-Sorbie potential energy function is developed. By employing Taylor series expansion and comparison of terms arranged in increasing order of bond length, a set of Dunham coefficients is obtained as functions of Murrell- Sorbie parameters. The conversion functions reveal the importance of factorials in extracting Dunham coefficients from Murrell-Sorbie parameters. Plots of both functions, based on parameters of the latter, reveal good correlation near the equilibrium bond length for a group of diatomic molecules. Potential function relations, such as that shown in this paper, are useful when the preferred/reliable data is based on a potential function different from that adopted in available computational software. (orig.)

Non-equilibrium synergistic effects in atmospheric pressure plasmas.

Science.gov (United States)

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

2018-03-19

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

Using nonequilibrium capillary electrophoresis of equilibrium mixtures (NECEEM) for simultaneous determination of concentration and equilibrium constant.

Science.gov (United States)

Kanoatov, Mirzo; Galievsky, Victor A; Krylova, Svetlana M; Cherney, Leonid T; Jankowski, Hanna K; Krylov, Sergey N

2015-03-03

Nonequilibrium capillary electrophoresis of equilibrium mixtures (NECEEM) is a versatile tool for studying affinity binding. Here we describe a NECEEM-based approach for simultaneous determination of both the equilibrium constant, K(d), and the unknown concentration of a binder that we call a target, T. In essence, NECEEM is used to measure the unbound equilibrium fraction, R, for the binder with a known concentration that we call a ligand, L. The first set of experiments is performed at varying concentrations of T, prepared by serial dilution of the stock solution, but at a constant concentration of L, which is as low as its reliable quantitation allows. The value of R is plotted as a function of the dilution coefficient, and dilution corresponding to R = 0.5 is determined. This dilution of T is used in the second set of experiments in which the concentration of T is fixed but the concentration of L is varied. The experimental dependence of R on the concentration of L is fitted with a function describing their theoretical dependence. Both K(d) and the concentration of T are used as fitting parameters, and their sought values are determined as the ones that generate the best fit. We have fully validated this approach in silico by using computer-simulated NECEEM electropherograms and then applied it to experimental determination of the unknown concentration of MutS protein and K(d) of its interactions with a DNA aptamer. The general approach described here is applicable not only to NECEEM but also to any other method that can determine a fraction of unbound molecules at equilibrium.

Confirmation of selected milk and meat radionuclide transfer coefficients. Progress report

International Nuclear Information System (INIS)

Ward, G.M.; Johnson, J.E.

1984-01-01

The objectives are to determine transfer coefficients to milk, beef and chicken of four radionuclides for which transfer coefficients were either indetermined or based upon secondary data. The radionuclides are 99 Mo, 99 Tc, 140 Ba, and 131 Te. The transfer coefficient for 133 I to eggs was also determined, because again only limited data was available in the literature

Kinetic coefficients for quark-antiquark plasma

International Nuclear Information System (INIS)

Czyz, W.; Florkowski, W.

1986-03-01

The quark-antiquark plasma near equilibrium is studied. The results are based on the Heinz kinetic equations with the Boltzmann collision operator approximated by a relaxation term with the relaxation time, τ, treated as a small parameter. Linear in τ solutions of these equations are used to calculate the transport coefficients: the non-abelian version of Ohm's law, and the shear and volume viscosities. We introduce new chemical potentials which determine the color density matrix of quarks (antiquarks). Gradients of these potentials generate color currents. 12 refs. (author)

Thermodynamic chemical energy transfer mechanisms of non-equilibrium, quasi-equilibrium, and equilibrium chemical reactions

International Nuclear Information System (INIS)

Roh, Heui-Seol

2015-01-01

Chemical energy transfer mechanisms at finite temperature are explored by a chemical energy transfer theory which is capable of investigating various chemical mechanisms of non-equilibrium, quasi-equilibrium, and equilibrium. Gibbs energy fluxes are obtained as a function of chemical potential, time, and displacement. Diffusion, convection, internal convection, and internal equilibrium chemical energy fluxes are demonstrated. The theory reveals that there are chemical energy flux gaps and broken discrete symmetries at the activation chemical potential, time, and displacement. The statistical, thermodynamic theory is the unification of diffusion and internal convection chemical reactions which reduces to the non-equilibrium generalization beyond the quasi-equilibrium theories of migration and diffusion processes. The relationship between kinetic theories of chemical and electrochemical reactions is also explored. The theory is applied to explore non-equilibrium chemical reactions as an illustration. Three variable separation constants indicate particle number constants and play key roles in describing the distinct chemical reaction mechanisms. The kinetics of chemical energy transfer accounts for the four control mechanisms of chemical reactions such as activation, concentration, transition, and film chemical reactions. - Highlights: • Chemical energy transfer theory is proposed for non-, quasi-, and equilibrium. • Gibbs energy fluxes are expressed by chemical potential, time, and displacement. • Relationship between chemical and electrochemical reactions is discussed. • Theory is applied to explore nonequilibrium energy transfer in chemical reactions. • Kinetics of non-equilibrium chemical reactions shows the four control mechanisms

Required coefficient of friction during turning at self-selected slow, normal, and fast walking speeds.

Science.gov (United States)

Fino, Peter; Lockhart, Thurmon E

2014-04-11

This study investigated the relationship of required coefficient of friction to gait speed, obstacle height, and turning strategy as participants walked around obstacles of various heights. Ten healthy, young adults performed 90° turns around corner pylons of four different heights at their self selected normal, slow, and fast walking speeds using both step and spin turning strategies. Kinetic data was captured using force plates. Results showed peak required coefficient of friction (RCOF) at push off increased with increased speed (slow μ=0.38, normal μ=0.45, and fast μ=0.54). Obstacle height had no effect on RCOF values. The average peak RCOF for fast turning exceeded the OSHA safety guideline for static COF of μ>0.50, suggesting further research is needed into the minimum static COF to prevent slips and falls, especially around corners. Copyright © 2014 Elsevier Ltd. All rights reserved.

Phase rule calculations and the thermodynamics of reactive systems under chemical equilibrium

Directory of Open Access Journals (Sweden)

PLATT G. M.

1999-01-01

Full Text Available In this paper, we examine the resolution of some phase rule problems within the context of multiple chemical equilibrium reactions, using cubic equations of state and an activity coefficient model. Bubble and dew reactive surfaces, reactive azeotropic loci and reactive critical loci are generated and presented in graphical form. Also isobaric bubble and dew reactive enthalpy loci, which may be useful in the modeling of reactive distillation operations, are depicted. All the formalism here employed is developed within the coordinate transformation of Ung and Doherty, which is appropriate for equilibrium reactive or multireactive systems. The major contribution of this work is the determination of critical loci for reactive or multireactive equilibrium systems. Since it is known that for some class of chemical reactions the kinetics and product distribution exhibit high sensitivity to pressure near criticality, the present study may be useful as a predicting tool in these cases if the chemical equilibrium condition is not too far from the real phenomenon.

Non-equilibrium plasma reactor for natrual gas processing

International Nuclear Information System (INIS)

Shair, F.H.; Ravimohan, A.L.

1974-01-01

A non-equilibrium plasma reactor for natural gas processing into ethane and ethylene comprising means of producing a non-equilibrium chemical plasma wherein selective conversion of the methane in natural gas to desired products of ethane and ethylene at a pre-determined ethane/ethylene ratio in the chemical process may be intimately controlled and optimized at a high electrical power efficiency rate by mixing with a recycling gas inert to the chemical process such as argon, helium, or hydrogen, reducing the residence time of the methane in the chemical plasma, selecting the gas pressure in the chemical plasma from a wide range of pressures, and utilizing pulsed electrical discharge producing the chemical plasma. (author)

The enhanced nodal equilibrium ocean tide and polar motion

Science.gov (United States)

Sanchez, B. V.

1979-01-01

The tidal response of the ocean to long period forcing functions was investigated. The results indicate the possibility of excitation of a wobble component with the amplitude and frequency indicated by the data. An enhancement function for the equilibrium tide was postulated in the form of an expansion in zonal harmonics and the coefficients of such an expansion were estimated so as to obtain polar motion components of the required magnitude.

Shear Viscosity of Benzene, Toluene, and p-Xylene by Non-equilibrium Molecular Dynamics Simulations

International Nuclear Information System (INIS)

Lee, Song Hi

2004-01-01

Green and Kubo showed that the phenomenological coefficients describing many transport processes and time dependent phenomena in general could be written as integrals over a certain type of function called a time correlation function. The Green-Kubo formulas are the formal expressions for hydrodynamic field variables and some of the thermodynamic properties in terms of the microscopic variables of an N-particle system. The identification of microscopic expressions for macroscopic variables is made by a process of comparison of the conservation equations of hydrodynamics with the microscopic equations of change for conserved densities. The importance of these formulas is three-fold: they provide an obvious method for calculating transport coefficients using computer simulation, a convenient starting point for constructing analytic theories for non-equilibrium processes, and an essential information for designing non-equilibrium molecular dynamics (NEMD) algorithm.

Vapor Pressure and Evaporation Coefficient of Silicon Monoxide over a Mixture of Silicon and Silica

Science.gov (United States)

Ferguson, Frank T.; Nuth, Joseph A., III

2012-01-01

The evaporation coefficient and equilibrium vapor pressure of silicon monoxide over a mixture of silicon and vitreous silica have been studied over the temperature range (1433 to 1608) K. The evaporation coefficient for this temperature range was (0.007 plus or minus 0.002) and is approximately an order of magnitude lower than the evaporation coefficient over amorphous silicon monoxide powder and in general agreement with previous measurements of this quantity. The enthalpy of reaction at 298.15 K for this reaction was calculated via second and third law analyses as (355 plus or minus 25) kJ per mol and (363.6 plus or minus 4.1) kJ per mol respectively. In comparison with previous work with the evaporation of amorphous silicon monoxide powder as well as other experimental measurements of the vapor pressure of silicon monoxide gas over mixtures of silicon and silica, these systems all tend to give similar equilibrium vapor pressures when the evaporation coefficient is correctly taken into account. This provides further evidence that amorphous silicon monoxide is an intimate mixture of small domains of silicon and silica and not strictly a true compound.

Equilibrium gas-oil ratio measurements using a microfluidic technique.

Science.gov (United States)

Fisher, Robert; Shah, Mohammad Khalid; Eskin, Dmitry; Schmidt, Kurt; Singh, Anil; Molla, Shahnawaz; Mostowfi, Farshid

2013-07-07

A method for measuring the equilibrium GOR (gas-oil ratio) of reservoir fluids using microfluidic technology is developed. Live crude oils (crude oil with dissolved gas) are injected into a long serpentine microchannel at reservoir pressure. The fluid forms a segmented flow as it travels through the channel. Gas and liquid phases are produced from the exit port of the channel that is maintained at atmospheric conditions. The process is analogous to the production of crude oil from a formation. By using compositional analysis and thermodynamic principles of hydrocarbon fluids, we show excellent equilibrium between the produced gas and liquid phases is achieved. The GOR of a reservoir fluid is a key parameter in determining the equation of state of a crude oil. Equations of state that are commonly used in petroleum engineering and reservoir simulations describe the phase behaviour of a fluid at equilibrium state. Therefore, to accurately determine the coefficients of an equation of state, the produced gas and liquid phases have to be as close to the thermodynamic equilibrium as possible. In the examples presented here, the GORs measured with the microfluidic technique agreed with GOR values obtained from conventional methods. Furthermore, when compared to conventional methods, the microfluidic technique was simpler to perform, required less equipment, and yielded better repeatability.

Water absorption lines, 931-961 nm - Selected intensities, N2-collision-broadening coefficients, self-broadening coefficients, and pressure shifts in air

Science.gov (United States)

Giver, L. P.; Gentry, B.; Schwemmer, G.; Wilkerson, T. D.

1982-01-01

Intensities were measured for 97 lines of H2O vapor between 932 and 961 nm. The lines were selected for their potential usefulness for remote laser measurements of H2O vapor in the earth's atmosphere. The spectra were obtained with several different H2O vapor abundances and N2 broadening gas pressures; the spectral resolution was 0.046/cm FWHM. Measured H2O line intensities range from 7 x 10 to the -25th to 7 x 10 to the -22nd/cm per (molecules/sq cm). H2O self-broadening coefficients were measured for 13 of these strongest lines; the mean value was 0.5/cm per atm. N2-collision-broadening coefficients were measured for 73 lines, and the average was 0.11 cm per atm HWHM. Pressure shifts in air were determined for a sample of six lines between 948 and 950 nm; these lines shift to lower frequency by an amount comparable to 0.1 of the collision-broadened widths measured in air or N2. The measured intensities of many lines of 300-000 band are much larger than expected from prior computations, in some cases by over an order of magnitude. Coriolis interactions with the stronger 201-000 band appear to be the primary cause of the enhancement of these line intensities.

Temperature dependence of the particle/gas partition coefficient: An application to predict indoor gas-phase concentrations of semi-volatile organic compounds

Energy Technology Data Exchange (ETDEWEB)

Wei, Wenjuan, E-mail: Wenjuan.Wei@cstb.fr [University of Paris-Est, Scientific and Technical Center for Building (CSTB), Health and Comfort Department, French Indoor Air Quality Observatory (OQAI), 84 Avenue Jean Jaurès, Champs sur Marne, 77447 Marne la Vallée Cedex 2 (France); Mandin, Corinne [University of Paris-Est, Scientific and Technical Center for Building (CSTB), Health and Comfort Department, French Indoor Air Quality Observatory (OQAI), 84 Avenue Jean Jaurès, Champs sur Marne, 77447 Marne la Vallée Cedex 2 (France); INSERM-U1085, Irset-Research Institute for Environmental and Occupational Health, Rennes (France); LERES-Environment and Health Research Laboratory (Irset and EHESP Technologic Platform), Rennes (France); Blanchard, Olivier [EHESP-School of Public Health, Sorbonne Paris Cité, Rennes (France); INSERM-U1085, Irset-Research Institute for Environmental and Occupational Health, Rennes (France); Mercier, Fabien [EHESP-School of Public Health, Sorbonne Paris Cité, Rennes (France); LERES-Environment and Health Research Laboratory (Irset and EHESP Technologic Platform), Rennes (France); INSERM-U1085, Irset-Research Institute for Environmental and Occupational Health, Rennes (France); Pelletier, Maud [EHESP-School of Public Health, Sorbonne Paris Cité, Rennes (France); INSERM-U1085, Irset-Research Institute for Environmental and Occupational Health, Rennes (France); Le Bot, Barbara [EHESP-School of Public Health, Sorbonne Paris Cité, Rennes (France); LERES-Environment and Health Research Laboratory (Irset and EHESP Technologic Platform), Rennes (France); INSERM-U1085, Irset-Research Institute for Environmental and Occupational Health, Rennes (France); and others

2016-09-01

The indoor gas-phase concentrations of semi-volatile organic compounds (SVOCs) can be predicted from their respective concentrations in airborne particles by applying the particle/gas partitioning equilibrium. The temperature used for partitioning is often set to 25 °C. However, indoor temperatures frequently differ from this reference value. This assumption may result in errors in the predicted equilibrium gas-phase SVOC concentrations. To improve the prediction model, the temperature dependence of the particle/gas partition coefficient must be addressed. In this paper, a theoretical relationship between the particle/gas partition coefficient and temperature was developed based on the SVOC absorptive mechanism. The SVOC particle/gas partition coefficients predicted by employing the derived theoretical relationship agree well with the experimental data retrieved from the literature (R > 0.93). The influence of temperature on the equilibrium gas-phase SVOC concentration was quantified by a dimensionless analysis of the derived relationship between the SVOC particle/gas partition coefficient and temperature. The predicted equilibrium gas-phase SVOC concentration decreased by between 31% and 53% when the temperature was lowered by 6 °C, while it increased by up to 750% when the indoor temperature increased from 15 °C to 30 °C. - Highlights: • A theoretical relationship between K{sub p} and temperature was developed. • The relationship was based on the SVOC absorptive mechanism. • The temperature impact was quantified by a dimensionless analysis.

On equilibrium real exchange rates in euro area: Special focus on behavioral equilibrium exchange rates in Ireland and Greece

Directory of Open Access Journals (Sweden)

Klára Plecitá

2012-01-01

Full Text Available This paper focuses on the intra-euro-area imbalances. Therefore the first aim of this paper is to identify euro-area countries exhibiting macroeconomic imbalances. The subsequent aim is to estimate equilibrium real exchange rates for these countries and to compute their degrees of real exchange rate misalignment. The intra-area balance is assessed using the Cluster Analysis and the Principle Component Analysis; on this basis Greece and Ireland are selected as the two euro-area countries with largest imbalances in 2010. Further the medium-run equilibrium exchange rates for Greece and Ireland are estimated applying the Behavioral Equilibrium Exchange Rate (BEER approach popularised by Clark and MacDonald (1998. In addition, the long-run equilibrium exchange rates are estimated using the Permanent Equilibrium Exchange Rate (PEER model. Employing the BEER and PEER approaches on quarterly time series of real effective exchange rates (REER from 1997: Q1 to 2010: Q4 we identify an undervaluation of the Greek and Irish REER around their entrance to the euro area. For the rest of the period analysed their REER is broadly in line with estimated BEER and PEER levels.

Oxygen potentials, oxygen diffusion coefficients and defect equilibria of nonstoichiometric (U,Pu)O{sub 2±x}

Energy Technology Data Exchange (ETDEWEB)

Kato, Masato, E-mail: kato.masato@jaea.go.jp [Fukushima Fuels and Materials Department, Japan Atomic Energy Agency, 4002 Narita-chou, O-arai machi, Ibaraki 311-1919 (Japan); Fast Reactor Fuel Cycle Technology Development Division, Japan Atomic Energy Agency, 4-33 Muramatsu Tokai-mura, Ibaraki 319-1194 (Japan); Watanabe, Masashi [Fukushima Fuels and Materials Department, Japan Atomic Energy Agency, 4002 Narita-chou, O-arai machi, Ibaraki 311-1919 (Japan); Fast Reactor Fuel Cycle Technology Development Division, Japan Atomic Energy Agency, 4-33 Muramatsu Tokai-mura, Ibaraki 319-1194 (Japan); Matsumoto, Taku; Hirooka, Shun; Akashi, Masatoshi [Fast Reactor Fuel Cycle Technology Development Division, Japan Atomic Energy Agency, 4-33 Muramatsu Tokai-mura, Ibaraki 319-1194 (Japan)

2017-04-15

Oxygen potential of (U,Pu)O{sub 2±x} was evaluated based on defect chemistry using an updated experimental data set. The relationship between oxygen partial pressure and deviation x in (U,Pu)O{sub 2±x} was analyzed, and equilibrium constants of defect formation were determined as functions of Pu content and temperature. Brouwer's diagrams were constructed using the determined equilibrium constants, and a relational equation to determine O/M ratio was derived as functions of O/M ratio, Pu content and temperature. In addition, relationship between oxygen potential and oxygen diffusion coefficients were described. - Highlights: •Brouwer’s diagrams for (U,Pu)O2 were constructed using the updated oxygen potential experimental data set. •Equilibrium constants of defect formation were determined as functions of Pu content and temperature. •Oxygen potential, oxygen diffusion coefficients, point defect concentration were described as functions of O/M ratio, Pu content and temperature.

Transport processes and sound velocity in vibrationally non-equilibrium gas of anharmonic oscillators

Science.gov (United States)

Rydalevskaya, Maria A.; Voroshilova, Yulia N.

2018-05-01

Vibrationally non-equilibrium flows of chemically homogeneous diatomic gases are considered under the conditions that the distribution of the molecules over vibrational levels differs significantly from the Boltzmann distribution. In such flows, molecular collisions can be divided into two groups: the first group corresponds to "rapid" microscopic processes whereas the second one corresponds to "slow" microscopic processes (their rate is comparable to or larger than that of gasdynamic parameters variation). The collisions of the first group form quasi-stationary vibrationally non-equilibrium distribution functions. The model kinetic equations are used to study the transport processes under these conditions. In these equations, the BGK-type approximation is used to model only the collision operators of the first group. It allows us to simplify derivation of the transport fluxes and calculation of the kinetic coefficients. Special attention is given to the connection between the formulae for the bulk viscosity coefficient and the sound velocity square.

A superlinear iteration method for calculation of finite length journal bearing's static equilibrium position

Science.gov (United States)

Zhou, Wenjie; Wei, Xuesong; Wang, Leqin; Wu, Guangkuan

2017-05-01

Solving the static equilibrium position is one of the most important parts of dynamic coefficients calculation and further coupled calculation of rotor system. The main contribution of this study is testing the superlinear iteration convergence method-twofold secant method, for the determination of the static equilibrium position of journal bearing with finite length. Essentially, the Reynolds equation for stable motion is solved by the finite difference method and the inner pressure is obtained by the successive over-relaxation iterative method reinforced by the compound Simpson quadrature formula. The accuracy and efficiency of the twofold secant method are higher in comparison with the secant method and dichotomy. The total number of iterative steps required for the twofold secant method are about one-third of the secant method and less than one-eighth of dichotomy for the same equilibrium position. The calculations for equilibrium position and pressure distribution for different bearing length, clearance and rotating speed were done. In the results, the eccentricity presents linear inverse proportional relationship to the attitude angle. The influence of the bearing length, clearance and bearing radius on the load-carrying capacity was also investigated. The results illustrate that larger bearing length, larger radius and smaller clearance are good for the load-carrying capacity of journal bearing. The application of the twofold secant method can greatly reduce the computational time for calculation of the dynamic coefficients and dynamic characteristics of rotor-bearing system with a journal bearing of finite length.

Equilibrium sampling of environmental pollutants in fish: Comparison with lipid- normalized concentrations and homogenization effects on chemical activity

DEFF Research Database (Denmark)

Jahnke, Annika; Mayer, Philipp; Adolfsson-Erici, Margaretha

2011-01-01

of the equilibrium sampling technique, while at the same time confirming that the fugacity capacity of these lipid-rich tissues for PCBs was dominated by the lipid fraction. Equilibrium sampling was also applied to homogenates of the same fish tissues. The PCB concentrations in the PDMS were 1.2 to 2.0 times higher...... in the homogenates (statistically significant in 18 of 21 cases, phomogenization increased the chemical activity of the PCBs and decreased the fugacity capacity of the tissue. This observation has implications for equilibrium sampling and partition coefficients determined using tissue...... homogenates....

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

Science.gov (United States)

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

2015-10-06

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

Regret Theory and Equilibrium Asset Prices

Directory of Open Access Journals (Sweden)

Jiliang Sheng

2014-01-01

Full Text Available Regret theory is a behavioral approach to decision making under uncertainty. In this paper we assume that there are two representative investors in a frictionless market, a representative active investor who selects his optimal portfolio based on regret theory and a representative passive investor who invests only in the benchmark portfolio. In a partial equilibrium setting, the objective of the representative active investor is modeled as minimization of the regret about final wealth relative to the benchmark portfolio. In equilibrium this optimal strategy gives rise to a behavioral asset priciting model. We show that the market beta and the benchmark beta that is related to the investor’s regret are the determinants of equilibrium asset prices. We also extend our model to a market with multibenchmark portfolios. Empirical tests using stock price data from Shanghai Stock Exchange show strong support to the asset pricing model based on regret theory.

Sb(III)-Imprinted Organic-Inorganic Hybrid Sorbent Prepared by Hydrothermal-Assisted Surface Imprinting Technique for Selective Adsorption of Sb(III)

Science.gov (United States)

Zhang, Dan; Zhao, Yue; Xu, Hong-Bo

2018-03-01

Sb(III)-imprinted organic-inorganic hybrid sorbent was prepared by hydrothermal-assisted surface imprinting technique and was characterized by Fourier transform infrared spectroscopy, scanning electron microscopy coupled to an energy dispersive spectrometer and N2 adsorption/desorption isotherms. Hydrothermal-assisted process can improve the selectivity of the Sb(III)-imprinted hybrid sorbent for Sb(III) due to stable control of temperature and pressure. The Sb(III)-imprinted hybrid sorbent IIS indicated higher selectivity for Sb(III), had high static adsorption capacity of 37.3 mg g-1 for Sb(III), displayed stable adsorption capacity in pH range from 4 to 8, reached an rapid adsorption equilibrium within 30 min. According to the correlation coefficient ( r 2 > 0.99), the experimental data fitted better the pseudo-second-order kinetic model and Langmuir equilibrium isotherm.

Equilibrium and non-equilibrium phenomena in arcs and torches

NARCIS (Netherlands)

Mullen, van der J.J.A.M.

2000-01-01

A general treatment of non-equilibrium plasma aspects is obtained by relating transport fluxes to equilibrium restoring processes in so-called disturbed Bilateral Relations. The (non) equilibrium stage of a small microwave induced plasma serves as case study.

Correlation of vapor - liquid equilibrium data for acetic acid - isopropanol - water - isopropyl acetate mixtures

Directory of Open Access Journals (Sweden)

B. A. Mandagarán

2006-03-01

Full Text Available A correlation procedure for the prediction of vapor - liquid equilibrium of acetic acid - isopropanol - water - isopropyl acetate mixtures has been developed. It is based on the NRTL model for predicting liquid activity coefficients, and on the Hayden-O'Connell second virial coefficients for predicting the vapor phase of systems containing association components. When compared with experimental data the correlation shows a good agreement for binary and ternary data. The correlation also shows good prediction for reactive quaternary data.

An equilibrium model for ligand-modified micellar-enhanced ultrafiltration. Selective separation of metal ions using iminoacetic substituted polyamines and a theoretical model for the titration behavior of polyamines

Energy Technology Data Exchange (ETDEWEB)

Dharmawardana, Udeni Rajaratna [Univ. of Oklahoma, Norman, OK (United States)

1992-01-01

This thesis consists of three chapters. Chapter 1, An equilibrium model for ligand-modified micellar-enhanced ultrafiltration, describes a theoretical model and experimental investigations which used the semi-equilibrium-dialysis method with N-n-dodecyl iminodiacetic acid as the ligand. In Chapter 2, Selective separation of metal ions using iminoacetic substituted polyamines, polyamines with a substituted ligand group are synthesized and used in investigating selective separation of copper ions from aqueous solution. In Chapter 3, A theoretical model for the titration behavior of polyamines, a novel approach to explain the titration behavior of polymeric amines based on the binding behavior of counterions is described. The application of this study is to the investigation of inexpensive and efficient methods of industrial waste water treatment.

Equilibrium sampling of polychlorinated biphenyls in River Elbe sediments – Linking bioaccumulation in fish to sediment contamination

DEFF Research Database (Denmark)

Schäfer, Sabine; Antoni, Catherine; Möhlenkamp, Christel

2015-01-01

Equilibrium sampling can be applied to measure freely dissolved concentrations (cfree) of hydrophobic organic chemicals (HOCs) that are considered effective concentrations for diffusive uptake and partitioning. It can also yield concentrations in lipids at thermodynamic equilibrium...... with the sediment (Clip⇔sed) by multiplying concentrations in the equilibrium sampling polymer with lipid to polymer partition coefficients. We have applied silicone coated glass jars for equilibrium sampling of seven ‘indicator’ polychlorinated biphenyls (PCBs) in sediment samples from ten locations along...... bioaccumulation and the thermodynamic potential of sediment-associated HOCs for partitioning into lipids. This novel approach gives clearer and more consistent results compared to conventional approaches that are based on total concentrations in sediment and biota-sediment accumulation factors. We propose...

Weinberg equilibrium and association study of insertion/deletion ...

African Journals Online (AJOL)

Mostafa Saadat

2014-08-22

Weinberg equilibrium (HWE) predicts that in a very large population with random mating, the allelic fre- quencies will remain stable from generation to generation provided there is no mutation, no migration and no natural selection.

A kinetic model for chemical reactions without barriers: transport coefficients and eigenmodes

International Nuclear Information System (INIS)

Alves, Giselle M; Kremer, Gilberto M; Marques, Wilson Jr; Soares, Ana Jacinta

2011-01-01

The kinetic model of the Boltzmann equation proposed in the work of Kremer and Soares 2009 for a binary mixture undergoing chemical reactions of symmetric type which occur without activation energy is revisited here, with the aim of investigating in detail the transport properties of the reactive mixture and the influence of the reaction process on the transport coefficients. Accordingly, the non-equilibrium solutions of the Boltzmann equations are determined through an expansion in Sonine polynomials up to the first order, using the Chapman–Enskog method, in a chemical regime for which the reaction process is close to its final equilibrium state. The non-equilibrium deviations are explicitly calculated for what concerns the thermal–diffusion ratio and coefficients of shear viscosity, diffusion and thermal conductivity. The theoretical and formal analysis developed in the present paper is complemented with some numerical simulations performed for different concentrations of reactants and products of the reaction as well as for both exothermic and endothermic chemical processes. The results reveal that chemical reactions without energy barrier can induce an appreciable influence on the transport properties of the mixture. Oppositely to the case of reactions with activation energy, the coefficients of shear viscosity and thermal conductivity become larger than those of an inert mixture when the reactions are exothermic. An application of the non-barrier model and its detailed transport picture are included in this paper, in order to investigate the dynamics of the local perturbations on the constituent number densities, and velocity and temperature of the whole mixture, induced by spontaneous internal fluctuations. It is shown that for the longitudinal disturbances there exist two hydrodynamic sound modes, one purely diffusive hydrodynamic mode and one kinetic mode

A kinetic model for chemical reactions without barriers: transport coefficients and eigenmodes

Science.gov (United States)

Alves, Giselle M.; Kremer, Gilberto M.; Marques, Wilson, Jr.; Jacinta Soares, Ana

2011-03-01

The kinetic model of the Boltzmann equation proposed in the work of Kremer and Soares 2009 for a binary mixture undergoing chemical reactions of symmetric type which occur without activation energy is revisited here, with the aim of investigating in detail the transport properties of the reactive mixture and the influence of the reaction process on the transport coefficients. Accordingly, the non-equilibrium solutions of the Boltzmann equations are determined through an expansion in Sonine polynomials up to the first order, using the Chapman-Enskog method, in a chemical regime for which the reaction process is close to its final equilibrium state. The non-equilibrium deviations are explicitly calculated for what concerns the thermal-diffusion ratio and coefficients of shear viscosity, diffusion and thermal conductivity. The theoretical and formal analysis developed in the present paper is complemented with some numerical simulations performed for different concentrations of reactants and products of the reaction as well as for both exothermic and endothermic chemical processes. The results reveal that chemical reactions without energy barrier can induce an appreciable influence on the transport properties of the mixture. Oppositely to the case of reactions with activation energy, the coefficients of shear viscosity and thermal conductivity become larger than those of an inert mixture when the reactions are exothermic. An application of the non-barrier model and its detailed transport picture are included in this paper, in order to investigate the dynamics of the local perturbations on the constituent number densities, and velocity and temperature of the whole mixture, induced by spontaneous internal fluctuations. It is shown that for the longitudinal disturbances there exist two hydrodynamic sound modes, one purely diffusive hydrodynamic mode and one kinetic mode.

Kinetic coefficients for quark-antiquark plasma with quantal treatment of color

International Nuclear Information System (INIS)

Dyrek, A.; Florkowski, W.

1986-07-01

We discuss the near-equilibrium state of the q-bar q plasma treated as a system of classical particles with quantized color charges. The matrix of the kinetic coefficients is calculated (in the relaxation approximation of the transport equation) and compared with its classical version. The color Ohm law is recovered but the structure of the kinetic matrix is different. 5 refs. (author)

A drying coefficient for building materials

DEFF Research Database (Denmark)

Scheffler, Gregor Albrecht; Plagge, Rudolf

2009-01-01

coefficient is defined which can be determined based on measured drying data. The correlation of this coefficient with the water absorption and the vapour diffusion coefficient is analyzed and its additional information content is critically challenged. As result, a drying coefficient has been derived......The drying experiment is an important element of the hygrothermal characterisation of building materials. Contrary to other moisture transport experiments as the vapour diffusion and the water absorption test, it is until now not possible to derive a simple coefficient for the drying. However......, in many cases such a coefficient would be highly appreciated, e.g. in interaction of industry and research or for the distinction and selection of suitable building materials throughout design and practise. This article first highlights the importance of drying experiments for hygrothermal...

Deterpenation of eucalyptus essential oil by liquid + liquid extraction: Phase equilibrium and physical properties for model systems at T = 298.2 K

International Nuclear Information System (INIS)

Gonçalves, Daniel; Koshima, Cristina Chiyoda; Nakamoto, Karina Thiemi; Umeda, Thayla Karla; Aracava, Keila Kazue; Gonçalves, Cintia Bernardo; Rodrigues, Christianne Elisabete da Costa

2014-01-01

Highlights: • Fractionation of essential oil compounds. • Liquid + liquid equilibria of limonene, citronellal, ethanol and water were studied. • Distribution coefficients of limonene and citronellal were evaluated. • Densities and viscosities of the phases were experimentally determined. • Solvent selectivities and physical properties were dependent on citronellal and water mass fractions. -- Abstract: As the principal source in Brazil of eucalyptus essential oil extracts, Eucalyptus citriodora contains citronellal, an oxygenated compound responsible for the flavour characteristics. Deterpenation processes, consisting of the removal of terpenic hydrocarbons with the subsequent concentration of the oxygenated compounds, can be used to improve the aromatic characteristics of this essential oil. The purpose of this work was to perform a study of the technical feasibility of using a liquid + liquid extraction process to deterpenate eucalyptus essential oil. Model systems with various mixtures of limonene and citronellal (representing eucalyptus essential oil) as well as solvent (ethanol with various water mass fractions) were used to obtain liquid + liquid equilibrium data. The raffinate and extract phases were also analyzed to characterize the physical properties (density and viscosity). The equilibrium data were used to adjust the NRTL and UNIQUAC parameters. Two empirical models, the simple mixing rule and the Grunberg–Nissan model, were evaluated for use in the descriptions of the densities and viscosities, respectively, of the samples. Increasing the water content in the solvent resulted in decreases in the limonene and citronellal distribution coefficients, with consequential increases in the solvent selectivity values. Increasing values of the densities and viscosities, especially for the solvent-rich phases, were associated with systems using high amounts of hydrated ethanolic solvents

Analysing chemical equilibrium conditions when studying butyl acetate synthesis

OpenAIRE

Álvaro Orjuela Londoño; Fernando Leiva Lenis; Luis Alejandro Boyacá Mendivelso; Gerardo Rodríguez Niño; Luis María Carballo Suárez

2010-01-01

This work studied the liquid phase of acetic acid and butyl alcohol esterification reaction (P atm = 560 mmHg),using an ion exchange resin (Lewatit K-2431) as catalyst. A set of assays were carried out for determining the effect of catalyst load, temperature and molar ratio (acid/alcohol) on chemical equilibrium constant. Components’ selective sorption on the resin matrix was noticed; its effect on equilibrium conditions was verified, by using different acid/alcohol starting ratios. A non-ide...

Conformational stability and self-association equilibrium in biologics.

Science.gov (United States)

Clarkson, Benjamin R; Schön, Arne; Freire, Ernesto

2016-02-01

Biologics exist in equilibrium between native, partially denatured, and denatured conformational states. The population of any of these states is dictated by their Gibbs energy and can be altered by changes in physical and solution conditions. Some conformations have a tendency to self-associate and aggregate, an undesirable phenomenon in protein therapeutics. Conformational equilibrium and self-association are linked thermodynamic functions. Given that any associative reaction is concentration dependent, conformational stability studies performed at different protein concentrations can provide early clues to future aggregation problems. This analysis can be applied to the selection of protein variants or the identification of better formulation solutions. In this review, we discuss three different aggregation situations and their manifestation in the observed conformational equilibrium of a protein. Copyright © 2015 Elsevier Ltd. All rights reserved.

A Guideline of Selecting and Reporting Intraclass Correlation Coefficients for Reliability Research.

Science.gov (United States)

Koo, Terry K; Li, Mae Y

2016-06-01

Intraclass correlation coefficient (ICC) is a widely used reliability index in test-retest, intrarater, and interrater reliability analyses. This article introduces the basic concept of ICC in the content of reliability analysis. There are 10 forms of ICCs. Because each form involves distinct assumptions in their calculation and will lead to different interpretations, researchers should explicitly specify the ICC form they used in their calculation. A thorough review of the research design is needed in selecting the appropriate form of ICC to evaluate reliability. The best practice of reporting ICC should include software information, "model," "type," and "definition" selections. When coming across an article that includes ICC, readers should first check whether information about the ICC form has been reported and if an appropriate ICC form was used. Based on the 95% confident interval of the ICC estimate, values less than 0.5, between 0.5 and 0.75, between 0.75 and 0.9, and greater than 0.90 are indicative of poor, moderate, good, and excellent reliability, respectively. This article provides a practical guideline for clinical researchers to choose the correct form of ICC and suggests the best practice of reporting ICC parameters in scientific publications. This article also gives readers an appreciation for what to look for when coming across ICC while reading an article.

Tracking Equilibrium and Nonequilibrium Shifts in Data with TREND

OpenAIRE

Xu, Jia; Van Doren, Steven R.

2017-01-01

Principal component analysis (PCA) discovers patterns in multivariate data that include spectra, microscopy, and other biophysical measurements. Direct application of PCA to crowded spectra, images, and movies (without selecting peaks or features) was shown recently to identify their equilibrium or temporal changes. To enable the community to utilize these capabilities with a wide range of measurements, we have developed multiplatform software named TREND to Track Equilibrium and Nonequilibri...

Relation between the conditions of helium ion implantation and helium void equilibrium parameters

International Nuclear Information System (INIS)

Neklyudov, I.M.; Rybalko, V.F.; Ruzhitskij, V.V.; Tolstolutskaya, G.D.

1981-01-01

The conditions of helium thermodynamic equilibrium in a system of voids produced by helium ion bombardment of a metal sample are studied. As an initial equation for description of the equilibrium the Clapeyron equation was used. The equation is obtained relating basic parameters of helium voids (average diameter and density) to irradiation parameters (dose, ion energy (straggling)) and properties of the metal (surface tension coefficient, yield strength). Comparison of the calculations with experimental data on helium in nickel found in literature shows that the equation yields satisfactory resutls for the dose range 1.10 16 -1x10 17 cm -2 and temperatures T [ru

Coefficient alpha and interculture test selection.

Science.gov (United States)

Thurber, Steven; Kishi, Yasuhiro

2014-04-01

The internal consistency reliability of a measure can be a focal point in an evaluation of the potential adequacy of an instrument for adaptation to another cultural setting. Cronbach's alpha (α) coefficient is often used as the statistical index for such a determination. However, alpha presumes a tau-equivalent test and may constitute an inaccurate population estimate for multidimensional tests. These notions are expanded and examined with a Japanese version of a questionnaire on nursing attitudes toward suicidal patients, originally constructed in Sweden using the English language. The English measure was reported to have acceptable internal consistency (α) albeit the dimensionality of the questionnaire was not addressed. The Japanese scale was found to lack tau-equivalence. An alternative to alpha, "composite reliability," was computed and found to be below acceptable standards in magnitude and precision. Implications for research application of the Japanese instrument are discussed. © The Author(s) 2012.

Shear viscosity coefficient from microscopic models

International Nuclear Information System (INIS)

Muronga, Azwinndini

2004-01-01

The transport coefficient of shear viscosity is studied for a hadron matter through microscopic transport model, the ultrarelativistic quantum molecular dynamics (UrQMD), using the Green-Kubo formulas. Molecular-dynamical simulations are performed for a system of light mesons in a box with periodic boundary conditions. Starting from an initial state composed of π,η,ω,ρ,φ with a uniform phase-space distribution, the evolution takes place through elastic collisions, production, and annihilation. The system approaches a stationary state of mesons and their resonances, which is characterized by common temperature. After equilibration, thermodynamic quantities such as the energy density, particle density, and pressure are calculated. From such an equilibrated state the shear viscosity coefficient is calculated from the fluctuations of stress tensor around equilibrium using Green-Kubo relations. We do our simulations here at zero net baryon density so that the equilibration times depend on the energy density. We do not include hadron strings as degrees of freedom so as to maintain detailed balance. Hence we do not get the saturation of temperature but this leads to longer equilibration times

Slope-velocity equilibrium and evolution of surface roughness on a stony hillslope

Science.gov (United States)

Nearing, Mark A.; Polyakov, Viktor O.; Nichols, Mary H.; Hernandez, Mariano; Li, Li; Zhao, Ying; Armendariz, Gerardo

2017-06-01

Slope-velocity equilibrium is hypothesized as a state that evolves naturally over time due to the interaction between overland flow and surface morphology, wherein steeper areas develop a relative increase in physical and hydraulic roughness such that flow velocity is a unique function of overland flow rate independent of slope gradient. This study tests this hypothesis under controlled conditions. Artificial rainfall was applied to 2 m by 6 m plots at 5, 12, and 20 % slope gradients. A series of simulations were made with two replications for each treatment with measurements of runoff rate, velocity, rock cover, and surface roughness. Velocities measured at the end of each experiment were a unique function of discharge rates, independent of slope gradient or rainfall intensity. Physical surface roughness was greater at steeper slopes. The data clearly showed that there was no unique hydraulic coefficient for a given slope, surface condition, or rainfall rate, with hydraulic roughness greater at steeper slopes and lower intensities. This study supports the hypothesis of slope-velocity equilibrium, implying that use of hydraulic equations, such as Chezy and Manning, in hillslope-scale runoff models is problematic because the coefficients vary with both slope and rainfall intensity.

Equilibrium and pre-equilibrium emissions in proton-induced ...

Indian Academy of Sciences (India)

necessary for the domain of fission-reactor technology for the calculation of nuclear transmutation ... tions occur in three stages: INC, pre-equilibrium and equilibrium (or compound. 344. Pramana ... In the evaporation phase of the reaction, the.

An ab initio chemical reaction model for the direct simulation Monte Carlo study of non-equilibrium nitrogen flows.

Science.gov (United States)

Mankodi, T K; Bhandarkar, U V; Puranik, B P

2017-08-28

A new ab initio based chemical model for a Direct Simulation Monte Carlo (DSMC) study suitable for simulating rarefied flows with a high degree of non-equilibrium is presented. To this end, Collision Induced Dissociation (CID) cross sections for N 2 +N 2 →N 2 +2N are calculated and published using a global complete active space self-consistent field-complete active space second order perturbation theory N 4 potential energy surface and quasi-classical trajectory algorithm for high energy collisions (up to 30 eV). CID cross sections are calculated for only a selected set of ro-vibrational combinations of the two nitrogen molecules, and a fitting scheme based on spectroscopic weights is presented to interpolate the CID cross section for all possible ro-vibrational combinations. The new chemical model is validated by calculating equilibrium reaction rate coefficients that can be compared well with existing shock tube and computational results. High-enthalpy hypersonic nitrogen flows around a cylinder in the transition flow regime are simulated using DSMC to compare the predictions of the current ab initio based chemical model with the prevailing phenomenological model (the total collision energy model). The differences in the predictions are discussed.

Shape characteristics of equilibrium and non-equilibrium fractal clusters.

Science.gov (United States)

Mansfield, Marc L; Douglas, Jack F

2013-07-28

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

Lateral interactions and non-equilibrium in surface kinetics

Science.gov (United States)

Menzel, Dietrich

2016-08-01

Work modelling reactions between surface species frequently use Langmuir kinetics, assuming that the layer is in internal equilibrium, and that the chemical potential of adsorbates corresponds to that of an ideal gas. Coverage dependences of reacting species and of site blocking are usually treated with simple power law coverage dependences (linear in the simplest case), neglecting that lateral interactions are strong in adsorbate and co-adsorbate layers which may influence kinetics considerably. My research group has in the past investigated many co-adsorbate systems and simple reactions in them. We have collected a number of examples where strong deviations from simple coverage dependences exist, in blocking, promoting, and selecting reactions. Interactions can range from those between next neighbors to larger distances, and can be quite complex. In addition, internal equilibrium in the layer as well as equilibrium distributions over product degrees of freedom can be violated. The latter effect leads to non-equipartition of energy over molecular degrees of freedom (for products) or non-equal response to those of reactants. While such behavior can usually be described by dynamic or kinetic models, the deeper reasons require detailed theoretical analysis. Here, a selection of such cases is reviewed to exemplify these points.

Chemical equilibrium of ablation materials including condensed species

Science.gov (United States)

Stroud, C. W.; Brinkley, K. L.

1975-01-01

Equilibrium is determined by finding chemical composition with minimum free energy. Method of steepest descent is applied to quadratic representation of free-energy surface. Solution is initiated by selecting arbitrary set of mole fractions, from which point on free-energy surface is computed.

The thermal non-equilibrium porous media modelling for CFD study of woven wire matrix of a Stirling regenerator

International Nuclear Information System (INIS)

Costa, S.C.; Barreno, I.; Tutar, M.; Esnaola, J.A.; Barrutia, H.

2015-01-01

Highlights: • A numerical procedure to derive porous media’s coefficients is proposed. • The local thermal non-equilibrium porous media model is more suitable for regenerators. • The regenerator temperature profiles can be better fitted to a logarithmic curve. • The wound woven wire matrix provides lower performance compared to stacked. • The numerical characterization methodology is useful for the multi-D Stirling engine models. - Abstract: Different numerical methods can be applied to the analysis of the flow through the Stirling engine regenerator. One growing approach is to model the regenerator as porous medium to simulate and design the full Stirling engine in three-dimensional (3-D) manner. In general, the friction resistance coefficients and heat transfer coefficient are experimentally obtained to describe the flow and thermal non-equilibrium through a porous medium. A finite volume method (FVM) based non-thermal equilibrium porous media modelling approach characterizing the fluid flow and heat transfer in a representative small detailed flow domain of the woven wire matrix is proposed here to obtain the porous media coefficients without further requirement of experimental studies. The results are considered to be equivalent to those obtained from the detailed woven wire matrix for the pressure drop and heat transfer. Once the equivalence between the models is verified, this approach is extended to model oscillating regeneration cycles through a full size regenerator porous media for two different woven wire matrix configurations of stacked and wound types. The results suggest that the numerical modelling approach proposed here can be applied with confidence to model the regenerator as a porous media in the multi-dimensional (multi-D) simulations of Stirling engines

Determination of the crystal-melt interface kinetic coefficient from molecular dynamics simulations

International Nuclear Information System (INIS)

Monk, J; Mendelev, M I; Yang, Y; Asta, M; Hoyt, J J; Sun, D Y

2010-01-01

The generation and dissipation of latent heat at the moving solid–liquid boundary during non-equilibrium molecular dynamics (MD) simulations of crystallization can lead to significant underestimations of the interface mobility. In this work we examine the heat flow problem in detail for an embedded atom description of pure Ni and offer strategies to obtain an accurate value of the kinetic coefficient, μ. For free-solidification simulations in which the entire system is thermostated using a Nose–Hoover or velocity rescaling algorithm a non-uniform temperature profile is observed and a peak in the temperature is found at the interface position. It is shown that if the actual interface temperature, rather than the thermostat set point temperature, is used to compute the kinetic coefficient then μ is approximately a factor of 2 larger than previous estimates. In addition, we introduce a layered thermostat method in which several sub-regions, aligned normal to the crystallization direction, are indepently thermostated to a desired undercooling. We show that as the number of thermostats increases (i.e., as the width of each independently thermostated layer decreases) the kinetic coefficient converges to a value consistent with that obtained using a single thermostat and the calculated interface temperature. Also, the kinetic coefficient was determined from an analysis of the equilibrium fluctuations of the solid–liquid interface position. We demonstrate that the kinetic coefficient obtained from the relaxation times of the fluctuation spectrum is equivalent to the two values obtained from free-solidification simulations provided a simple correction is made for the contribution of heat flow controlled interface motion. Finally, a one-dimensional phase field model that captures the effect of thermostats has been developed. The mesoscale model reproduces qualitatively the results from MD simulations and thus allows for an a priori estimate of the accuracy of a

Calculation of Transport Coefficients in Dense Plasma Mixtures

Science.gov (United States)

Haxhimali, T.; Cabot, W. H.; Caspersen, K. J.; Greenough, J.; Miller, P. L.; Rudd, R. E.; Schwegler, E. R.

2011-10-01

We use classical molecular dynamics (MD) to estimate species diffusivity and viscosity in mixed dense plasmas. The Yukawa potential is used to describe the screened Coulomb interaction between the ions. This potential has been used widely, providing the basis for models of dense stellar materials, inertial confined plasmas, and colloidal particles in electrolytes. We calculate transport coefficients in equilibrium simulations using the Green- Kubo relation over a range of thermodynamic conditions including the viscosity and the self - diffusivity for each component of the mixture. The interdiffusivity (or mutual diffusivity) can then be related to the self-diffusivities by using a generalization of the Darken equation. We have also employed non-equilibrium MD to estimate interdiffusivity during the broadening of the interface between two regions each with a high concentration of either species. Here we present results for an asymmetric mixture between Ar and H. These can easily be extended to other plasma mixtures. A main motivation for this study is to develop accurate transport models that can be incorporated into the hydrodynamic codes to study hydrodynamic instabilities. We use classical molecular dynamics (MD) to estimate species diffusivity and viscosity in mixed dense plasmas. The Yukawa potential is used to describe the screened Coulomb interaction between the ions. This potential has been used widely, providing the basis for models of dense stellar materials, inertial confined plasmas, and colloidal particles in electrolytes. We calculate transport coefficients in equilibrium simulations using the Green- Kubo relation over a range of thermodynamic conditions including the viscosity and the self - diffusivity for each component of the mixture. The interdiffusivity (or mutual diffusivity) can then be related to the self-diffusivities by using a generalization of the Darken equation. We have also employed non-equilibrium MD to estimate interdiffusivity during

Cooling equilibrium and beam loss with internal targets in high energy storage rings

International Nuclear Information System (INIS)

Boine-Frankenheim, O.; Hasse, R.; Hinterberger, F.; Lehrach, A.; Zenkevich, P.

2006-01-01

The beam cooling equilibrium with internal target interaction is analyzed for parameters relevant to the proposed High Energy Storage Ring (HESR). For the proposed experiments with anti-protons high luminosities together with low momentum spreads are required. Rate equations are used to predict the rms equilibrium beam parameters. The cooling and IBS rate coefficients are obtained from simplified models. Energy loss straggling in the target and the associated beam loss are analyzed analytically assuming a thin target. A longitudinal kinetic simulation code is used to study the evolution of the momentum distribution in coasting and bunched beams. Analytic expressions for the target induced momentum tail are found in good agreement with the simulation results

A two-temperature model for selective photothermolysis laser treatment of port wine stains

International Nuclear Information System (INIS)

Li, D.; Wang, G.X.; He, Y.L.; Kelly, K.M.; Wu, W.J.; Wang, Y.X.; Ying, Z.X.

2013-01-01

Selective photothermolysis is the basic principle for laser treatment of vascular malformations such as port wine stain birthmarks (PWS). During cutaneous laser surgery, blood inside blood vessels is heated due to selective absorption of laser energy, while the surrounding normal tissue is spared. As a result, the blood and the surrounding tissue experience a local thermodynamic non-equilibrium condition. Traditionally, the PWS laser treatment process was simulated by a discrete-blood-vessel model that simplifies blood vessels into parallel cylinders buried in a multi-layer skin model. In this paper, PWS skin is treated as a porous medium made of tissue matrix and blood in the dermis. A two-temperature model is constructed following the local thermal non-equilibrium theory of porous media. Both transient and steady heat conduction problems are solved in a unit cell for the interfacial heat transfer between blood vessels and the surrounding tissue to close the present two-temperature model. The present two-temperature model is validated by good agreement with those from the discrete-blood-vessel model. The characteristics of the present two-temperature model are further illustrated through a comparison with the previously-used homogenous model, in which a local thermodynamic equilibrium assumption between the blood and the surrounding tissue is employed. -- Highlights: • Local thermal non-equilibrium theory was adapted in field of laser dermatology. • Transient interfacial heat transfer coefficient between two phases is presented. • Less PWS blood vessel micro-structure information is required in present model. • Good agreement between present model and classical discrete-blood-vessel model

An equilibrium-conserving taxation scheme for income from capital

Science.gov (United States)

Tempere, Jacques

2018-02-01

Under conditions of market equilibrium, the distribution of capital income follows a Pareto power law, with an exponent that characterizes the given equilibrium. Here, a simple taxation scheme is proposed such that the post-tax capital income distribution remains an equilibrium distribution, albeit with a different exponent. This taxation scheme is shown to be progressive, and its parameters can be simply derived from (i) the total amount of tax that will be levied, (ii) the threshold selected above which capital income will be taxed and (iii) the total amount of capital income. The latter can be obtained either by using Piketty's estimates of the capital/labor income ratio or by fitting the initial Pareto exponent. Both ways moreover provide a check on the amount of declared income from capital.

Evolution of genetic architecture under directional selection.

Science.gov (United States)

Hansen, Thomas F; Alvarez-Castro, José M; Carter, Ashley J R; Hermisson, Joachim; Wagner, Günter P

2006-08-01

We investigate the multilinear epistatic model under mutation-limited directional selection. We confirm previous results that only directional epistasis, in which genes on average reinforce or diminish each other's effects, contribute to the initial evolution of mutational effects. Thus, either canalization or decanalization can occur under directional selection, depending on whether positive or negative epistasis is prevalent. We then focus on the evolution of the epistatic coefficients themselves. In the absence of higher-order epistasis, positive pairwise epistasis will tend to weaken relative to additive effects, while negative pairwise epistasis will tend to become strengthened. Positive third-order epistasis will counteract these effects, while negative third-order epistasis will reinforce them. More generally, gene interactions of all orders have an inherent tendency for negative changes under directional selection, which can only be modified by higher-order directional epistasis. We identify three types of nonadditive quasi-equilibrium architectures that, although not strictly stable, can be maintained for an extended time: (1) nondirectional epistatic architectures; (2) canalized architectures with strong epistasis; and (3) near-additive architectures in which additive effects keep increasing relative to epistasis.

[The measurement of thermal expansion coefficient of Co-Cr alloy fabricated by selective laser melting].

Science.gov (United States)

Tian, Xiao-mei; Zeng, Li; Wei, Bin; Huang, Yi-feng

2015-12-01

To investigate the thermal expansion coefficient of different processing parameters upon the Co-Cr alloy prepared by selective laser melting (SLM) technique, in order to provide technical support for clinical application of SLM technology. The heating curve of self-made Co-Cr alloy was protracted from room temperature to 980°C centigrade with DIL402PC thermal analysis instrument, keeping temperature rise rate and cooling rate at 5 K/min, and then the thermal expansion coefficient of 9 groups of Co-Cr alloy was measured from 20°C centigrade to 500°C centigrade and 600°C centigrade. The 9 groups thermal expansion coefficient values of Co-Cr alloy heated from 20°C centigrade to 500°C centigrade were 13.9×10(-6)/K,13.6×10(-6)/K,13.9×10(-6)/K,13.7×10(-6)/K,13.5×10(-6)/K,13.8×10(-6)/K,13.7×10(-6)/K,13.7×10(-6)/K,and 13.9×10(-6)/K, respectively; when heated from 20°C centigrade to 600°C centigrade, they were 14.2×10(-6)/K,13.9×10(-6)/K,13.8×10(-6)/K,14.0×10(-6)/K,14.1×10(-6)/K,14.1×10(-6)/K,13.9×10(-6)/K,14.2×10(-6)/K, and 13.7×10(-6)/K, respectively. The results showed that the Co-Cr alloy has good matching with the VITA VMK 95 porcelain powder and can meet the requirement of clinic use.

Determination of the Accomodation Coefficient Using Vapor/Gas Bubble Dynamics in an Acoustic Field

Science.gov (United States)

Gumerov, Nail A.

1999-01-01

Non-equilibrium liquid/vapor phase transformations can occur in superheated or subcooled liquids in fast processes such as in evaporation in a vacuum, in processing of molten metals, and in vapor explosions. The rate at which such a phase transformation occurs, Xi, can be described by the Hertz-Knudsen-Langmuir formula. More than one century of the history of the accommodation coefficient measurements shows many problems with its determination. This coefficient depends on the temperature, is sensitive to the conditions at the interface, and is influenced by small amounts of impurities. Even recent measurements of the accommodation coefficient for water (Hagen et al, 1989) showed a huge variation in Beta from 1 for 1 micron droplets to 0.006 for 15 micron droplets. Moreover, existing measurement techniques for the accommodation coefficient are complex and expensive. Thus development of a relatively inexpensive and reliable technique for measurement of the accommodation coefficient for a wide range of substances and temperatures is of great practical importance.

Form coefficient of helical toroidal solenoids

International Nuclear Information System (INIS)

Amelin, V.Z.; Kunchenko, V.B.

1982-01-01

For toroidal solenoids with continuous spiral coil, winded according to the laws of equiinclined and simple cylindrical spirals with homogeneous, linearly increasing to the coil periphery and ''Bitter'' distribution of current density, the analytical expressions for the dependence between capacity consumed and generated magnetic field, expressions for coefficients of form similar to Fabry coefficient for cylindrical solenoids are obtained and dependence of the form coefficient and relative volume of solenoid conductor on the number of revolutions of screw line per one circumvention over the large torus radius is also investigated. Analytical expressions of form coefficients and graphical material permit to select the optimum geometry as to capacity consumed both for spiral (including ''force-free'') and conventional toroidal solenoids of magnetic systems in thermonulear installations

Ice-vapor equilibrium fractionation factor of hydrogen and oxygen isotopes

DEFF Research Database (Denmark)

Ellehøj, Mads Dam; Steen-Larsen, Hans Christian; Johnsen, Sigfus Johann

2013-01-01

RATIONALE: The equilibrium fractionation factors govern the relative change in the isotopic composition during phase transitions of water. The commonly used results, which were published more than 40 years ago, are limited to a minimum temperature of -33 degrees C. This limits the reliability...... values, with a temperature dependency in accordance with theory for equilibrium fractionation. We obtain the following expressions for the temperature dependency of the fractionation coefficients: ln(alpha(delta 2H)) = 0.2133 - 203.10/T + 48888/T-2 ln(alpha(delta 18O)) = 0.0831 - 49.192/T + 8312.5/T2...... Compared with previous experimental work, a significantly larger for H-2 is obtained while, for O-18, is larger for temperatures below -20 degrees C and slightly lower for temperatures above this. CONCLUSIONS: Using the new values for alpha, a Rayleigh distillation model shows significant changes in both...

Isospin equilibrium and non-equilibrium in heavy-ion collisions at intermediate energies

International Nuclear Information System (INIS)

Chen Liewen; Ge Lingxiao; Zhang Xiaodong; Zhang Fengshou

1997-01-01

The equilibrium and non-equilibrium of the isospin degree of freedom are studied in terms of an isospin-dependent QMD model, which includes isospin-dependent symmetry energy, Coulomb energy, N-N cross sections and Pauli blocking. It is shown that there exists a transition from the isospin equilibrium to non-equilibrium as the incident energy from below to above a threshold energy in central, asymmetric heavy-ion collisions. Meanwhile, it is found that the phenomenon results from the co-existence and competition of different reaction mechanisms, namely, the isospin degree of freedom reaches an equilibrium if the incomplete fusion (ICF) component is dominant and does not reach equilibrium if the fragmentation component is dominant. Moreover, it is also found that the isospin-dependent N-N cross sections and symmetry energy are crucial for the equilibrium of the isospin degree of freedom in heavy-ion collisions around the Fermi energy. (author)

Density and phase equilibrium of the binary system methane + n-decane under high temperatures and pressures

DEFF Research Database (Denmark)

Regueira Muñiz, Teresa; Pantelide, Georgia; Yan, Wei

2016-01-01

isothermal compressibility values were obtained by differentiation from the Tammann-Tait correlation ofthe determined density values. Isobaric thermal expansion coefficients were also calculated based on differentiation from the isobaric fit of density data. We also measured the phase equilibrium...

The Seebeck coefficient and the Peltier effect in a polymer electrolyte membrane cell with two hydrogen electrodes

International Nuclear Information System (INIS)

Kjelstrup, S.; Vie, P.J.S.; Akyalcin, L.; Zefaniya, P.; Pharoah, J.G.; Burheim, O.S.

2013-01-01

Highlights: • The heat change associated with the hydrogen electrode in a polymer electrolyte cell is determined from Seebeck coefficient measurements. • When electric current is passed from left to right in the outer circuit, the anode becomes warmer, while the cathode becomes colder in a thermoelectric cell with hydrogen electrodes. • At Soret equilibrium for water in the fuel cell, most of the entropy of the fuel cell reaction is generated at the anode. -- Abstract: We report that the Seebeck coefficient of a Nafion membrane cell with hydrogen electrodes saturated with water vapour, at 1 bar hydrogen pressure and 340 K, is equal to 670 ± 50 μV/K, meaning that the entropy change of the anode reaction at reversible conditions (67 J/(K mol)) corresponds to a reversible heat release of 22 kJ/mol. The transported entropy of protons across the membrane at Soret equilibrium was estimated from this value to 1 ± 5 J/(K mol). The results were supported by the expected variation in the Seebeck coefficient with the hydrogen pressure. We report also the temperature difference of the electrodes, when passing electric current through the cell, and find that the anode is heated (a Peltier heat effect), giving qualitative support to the result for the Seebeck coefficient. The Seebeck and Peltier effects are related by non-equilibrium thermodynamics theory, and the Peltier heat of the cathode in the fuel cell is calculated for steady state conditions to 6 ± 2 kJ/mol at 340 K. The division of the reversible heat release between the anode and the cathode, can be expected to vary with the current density, as the magnitude of the current density can have a big impact on water transport and water concentration profile

CET89 - CHEMICAL EQUILIBRIUM WITH TRANSPORT PROPERTIES, 1989

Science.gov (United States)

Mcbride, B.

1994-01-01

Scientists and engineers need chemical equilibrium composition data to calculate the theoretical thermodynamic properties of a chemical system. This information is essential in the design and analysis of equipment such as compressors, turbines, nozzles, engines, shock tubes, heat exchangers, and chemical processing equipment. The substantial amount of numerical computation required to obtain equilibrium compositions and transport properties for complex chemical systems led scientists at NASA's Lewis Research Center to develop CET89, a program designed to calculate the thermodynamic and transport properties of these systems. CET89 is a general program which will calculate chemical equilibrium compositions and mixture properties for any chemical system with available thermodynamic data. Generally, mixtures may include condensed and gaseous products. CET89 performs the following operations: it 1) obtains chemical equilibrium compositions for assigned thermodynamic states, 2) calculates dilute-gas transport properties of complex chemical mixtures, 3) obtains Chapman-Jouguet detonation properties for gaseous species, 4) calculates incident and reflected shock properties in terms of assigned velocities, and 5) calculates theoretical rocket performance for both equilibrium and frozen compositions during expansion. The rocket performance function allows the option of assuming either a finite area or an infinite area combustor. CET89 accommodates problems involving up to 24 reactants, 20 elements, and 600 products (400 of which may be condensed). The program includes a library of thermodynamic and transport properties in the form of least squares coefficients for possible reaction products. It includes thermodynamic data for over 1300 gaseous and condensed species and transport data for 151 gases. The subroutines UTHERM and UTRAN convert thermodynamic and transport data to unformatted form for faster processing. The program conforms to the FORTRAN 77 standard, except for

Estimation of the effective distribution coefficient from the solubility constant

International Nuclear Information System (INIS)

Wang, Yug-Yea; Yu, C.

1994-01-01

An updated version of RESRAD has been developed by Argonne National Laboratory for the US Department of Energy to derive site-specific soil guidelines for residual radioactive material. In this updated version, many new features have been added to the, RESRAD code. One of the options is that a user can input a solubility constant to limit the leaching of contaminants. The leaching model used in the code requires the input of an empirical distribution coefficient, K d , which represents the ratio of the solute concentration in soil to that in solution under equilibrium conditions. This paper describes the methodology developed to estimate an effective distribution coefficient, Kd, from the user-input solubility constant and the use of the effective K d for predicting the leaching of contaminants

The selection of stopping power and mass energy absorption coefficient data for the HPA Code of Practice for dosimetry

International Nuclear Information System (INIS)

Williams, P.C.

1985-01-01

The author draws attention to a discussion by Cunningham and Schultz (1984) which states that, 'with the exception of the NACP and AAPM protocols, the selection of stopping power and energy absorption coefficient ratios has been based upon only the stated accelerating potential of the accelerator', and points out that the HPA Revised Code of Practice should be added to these exceptions. In calculating the HPA's new Csub(lambda) values, a similar, but not identical, approach was taken in order to determine the stopping power and absorption coefficient ratios at each radiation quality. It was recognised that the approximation of a spectrum to a monoenergetic spectrum of between 0.4 and 0.45 of the maximum energy, as had been done in calculating the values, given in ICRU Report 14, was incorrect. (U.K.)

How can we model selectively neutral density dependence in evolutionary games.

Science.gov (United States)

Argasinski, Krzysztof; Kozłowski, Jan

2008-03-01

The problem of density dependence appears in all approaches to the modelling of population dynamics. It is pertinent to classic models (i.e., Lotka-Volterra's), and also population genetics and game theoretical models related to the replicator dynamics. There is no density dependence in the classic formulation of replicator dynamics, which means that population size may grow to infinity. Therefore the question arises: How is unlimited population growth suppressed in frequency-dependent models? Two categories of solutions can be found in the literature. In the first, replicator dynamics is independent of background fitness. In the second type of solution, a multiplicative suppression coefficient is used, as in a logistic equation. Both approaches have disadvantages. The first one is incompatible with the methods of life history theory and basic probabilistic intuitions. The logistic type of suppression of per capita growth rate stops trajectories of selection when population size reaches the maximal value (carrying capacity); hence this method does not satisfy selective neutrality. To overcome these difficulties, we must explicitly consider turn-over of individuals dependent on mortality rate. This new approach leads to two interesting predictions. First, the equilibrium value of population size is lower than carrying capacity and depends on the mortality rate. Second, although the phase portrait of selection trajectories is the same as in density-independent replicator dynamics, pace of selection slows down when population size approaches equilibrium, and then remains constant and dependent on the rate of turn-over of individuals.

Punctuated equilibrium in a non-linear system of action

NARCIS (Netherlands)

J.S. Timmermans (Jos)

2008-01-01

textabstractColeman's equilibrium model of social development, the Linear System of Action, is extended to cover the dynamics of societal transitions. The model implemented has the characteristics of a dissipative system. A variation and selection algorithm favoring the retention of relatively

Diffusion coefficient, porosity measurement, dynamic and equilibrium swelling studies of Acrylic acid/Polyvinyl alcohol (AA/PVA hydrogels

Directory of Open Access Journals (Sweden)

Nazar Mohammad Ranjha

2015-06-01

Full Text Available Objective of the present work was to synthesize hydrogels of acrylic acid/polyvinyl alcohol (AA/PVA by free radical polymerization by using glutaradehyde (GA as crosslinkers. The hydrogels were evaluated for swelling, diffusion coefficient and network parameters like the average molecular weight between crosslink’s, polymer volume fraction in swollen state, number of repeating units between crosslinks and crosslinking density by using Flory-Huggins theory. It was found that the degree of swelling of AA/PVA hydrogels increases greatly within the pH range 5-7. The gel fraction and porosity increased by increasing the concentration of AA or PVA. Increase in degree of crosslinking, decreased the porosity and inverse was observed in gel fraction. Selected samples were loaded with metoprolol tartrate. Drug release was studied in USP hydrochloric acid solution of pH 1.2 and phosphate buffer solutions of pH 5.5 and 7.5. Various kinetics models like zero order, first order, Higuchi and Peppas model were used for in vitro kinetic studies. The results showed that the drug release followed concentration dependent effect (First order kinetics with non-Fickian diffusion. FTIR and SEM used to study the structure, crystallinity, compatibility, thermal stability and morphology of prepared and drug loaded hydrogels respectively.

Amide proton temperature coefficients as hydrogen bond indicators in proteins

International Nuclear Information System (INIS)

Cierpicki, Tomasz; Otlewski, Jacek

2001-01-01

Correlations between amide proton temperature coefficients (Δσ HN /ΔT) and hydrogen bonds were investigated for a data set of 793 amides derived from 14 proteins. For amide protons showing temperature gradients more positive than -4.6 ppb/K there is a hydrogen bond predictivity value exceeding 85%. It increases to over 93% for amides within the range between -4 and -1 ppb/K. Detailed analysis shows an inverse proportionality between amide proton temperature coefficients and hydrogen bond lengths. Furthermore, for hydrogen bonds of similar bond lengths, values of temperature gradients in α-helices are on average 1 ppb/K more negative than in β-sheets. In consequence, a number of amide protons in α-helices involved in hydrogen bonds shorter than 2 A show Δσ HN /ΔT 10 helices and 98% in β-turns have temperature coefficients more positive than -4.6ppb/K. Ring current effect also significantly influences temperature coefficients of amide protons. In seven out of eight cases non-hydrogen bonded amides strongly deshielded by neighboring aromatic rings show temperature coefficients more positive than -2 ppb/K. In general, amide proton temperature gradients do not change with pH unless they correspond to conformational changes. Three examples of pH dependent equilibrium showing hydrogen bond formation at higher pH were found. In conclusion, amide proton temperature coefficients offer an attractive and simple way to confirm existence of hydrogen bonds in NMR determined structures

A Simple Method to Calculate the Temperature Dependence of the Gibbs Energy and Chemical Equilibrium Constants

Science.gov (United States)

Vargas, Francisco M.

2014-01-01

The temperature dependence of the Gibbs energy and important quantities such as Henry's law constants, activity coefficients, and chemical equilibrium constants is usually calculated by using the Gibbs-Helmholtz equation. Although, this is a well-known approach and traditionally covered as part of any physical chemistry course, the required…

Obtaining the mass attenuation coefficient of the wood to a beam of gamma-ray of 241Am

International Nuclear Information System (INIS)

Costa, Vladimir Eliodoro; Rezende, Marcos Antonio de

2009-01-01

Full text: The quality of wood produced in Brazil reforestation has been the subject of many discussions in the Forestry Sector. SeEKXing to produce a rapid growth and wood quality, the Forestry Sector, found in Applied Nuclear Physics, a precise method of determining the density of wood known as ad hoc technique of attenuation of gamma-ray. The radioisotope used in this technique is that it has a picture 241 Am peak of 59.6 keV gamma-ray. This work has the objective of determining the mass attenuation coefficient of wood of the genus Eucalyptus for 241 Am radioisotope. We used 324 samples of wood from six different treatments: a seminal of Eucalyptus grandis; two clones of E. grandis; three clones of the hybrid E. grandis x E. urophylla. The same assay was used for the six treatments. It was determined the basic density of the samples by the method of immersion in water and then the basic density was converted into apparent density in the moisture equilibrium and it was determined the attenuation coefficient of mass. Preliminary results showed that the attenuation coefficient of mass did not vary between treatments, and its average value 0.1822 ± 0.0015. It was to here that the attenuation coefficient of mass in the wood of the genus Eucalyptus in moisture equilibrium can be constant. (author)

Kinetic and equilibrium characteristics of sorption of saponin of Quillaja Saponaria Molina on chitosan

Science.gov (United States)

Mironenko, N. V.; Smuseva, S. O.; Brezhneva, T. A.; Selemenev, V. F.

2016-12-01

The equilibrium and kinetic curves of the sorption of saponin of Quillaja saponaria molina on chitosan were analyzed. The inner diffusion was found to be limiting, and its coefficients were calculated. It was found that the form of the curves of the sorption isotherms of saponin is determined by the competing processes of association in solution and absorption by chitosan.

On the definition of equilibrium and non-equilibrium states in dynamical systems

OpenAIRE

Akimoto, Takuma

2008-01-01

We propose a definition of equilibrium and non-equilibrium states in dynamical systems on the basis of the time average. We show numerically that there exists a non-equilibrium non-stationary state in the coupled modified Bernoulli map lattice.

Phase stability analysis of liquid-liquid equilibrium with stochastic methods

Directory of Open Access Journals (Sweden)

G. Nagatani

2008-09-01

Full Text Available Minimization of Gibbs free energy using activity coefficient models and nonlinear equation solution techniques is commonly applied to phase stability problems. However, when conventional techniques, such as the Newton-Raphson method, are employed, serious convergence problems may arise. Due to the existence of multiple solutions, several problems can be found in modeling liquid-liquid equilibrium of multicomponent systems, which are highly dependent on the initial guess. In this work phase stability analysis of liquid-liquid equilibrium is investigated using the NRTL model. For this purpose, two distinct stochastic numerical algorithms are employed to minimize the tangent plane distance of Gibbs free energy: a subdivision algorithm that can find all roots of nonlinear equations for liquid-liquid stability analysis and the Simulated Annealing method. Results obtained in this work for the two stochastic algorithms are compared with those of the Interval Newton method from the literature. Several different binary and multicomponent systems from the literature were successfully investigated.

ORMEC: a three-dimensional MHD spectral inverse equilibrium code

International Nuclear Information System (INIS)

Hirshman, S.P.; Hogan, J.T.

1986-02-01

The Oak Ridge Moments Equilibrium Code (ORMEC) is an efficient computer code that has been developed to calculate three-dimensional MHD equilibria using the inverse spectral method. The fixed boundary formulation, which is based on a variational principle for the spectral coefficients (moments) of the cylindrical coordinates R and Z, is described and compared with the finite difference code BETA developed by Bauer, Betancourt, and Garabedian. Calculations for the Heliotron, Wendelstein VIIA, and Advanced Toroidal Facility (ATF) configurations are performed to establish the accuracy and mesh convergence properties for the spectral method. 16 refs., 13 figs

Equilibrium and generators

International Nuclear Information System (INIS)

Balter, H.S.

1994-01-01

This work studies the behaviour of radionuclides when it produce a desintegration activity,decay and the isotopes stable creation. It gives definitions about the equilibrium between activity of parent and activity of the daughter, radioactive decay,isotope stable and transient equilibrium and maxim activity time. Some considerations had been given to generators that permit a disgregation of two radioisotopes in equilibrium and its good performance. Tabs

Calculation of NARM's Equilibrium with Peng-Robinson Equation of State

Institute of Scientific and Technical Information of China (English)

LI Tingxun; GUO Kaihua; WANG Ruzhu; FAN Shuanshi

2001-01-01

The liquid molar volumes of nonazeotropic refrigerant mixtures (NARM), calculated with Peng Robinson (PR)equation, were compared with vapor -liquid equilibrium experimental data in this paper. Provided with coreaction coefficient kij, the discrepancies of liquid molar volume data for R22+Rl14 and R22+R142b using PR equation are 7.7% and 8.1% , respectively. When HBT (Hankinson-Brobst-Thomson) equation was joined with PR equation, the deviations are reduced to less than 1.5% for both R22+Rl14 and R22+R142b.

Chemical Principles Revisited: Chemical Equilibrium.

Science.gov (United States)

Mickey, Charles D.

1980-01-01

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

The evaluation of the equilibrium partitioning method using sensitivity distributions of species in water and soil or sediment

NARCIS (Netherlands)

Beelen P van; Verbruggen EMJ; Peijnenburg WJGM; ECO

2002-01-01

The equilibrium partitioning method (EqP-method) can be used to derive environmental quality standards (like the Maximum Permissible Concentration or the intervention value) for soil or sediment, from aquatic toxicity data and a soil/water or sediment/water partitioning coefficient. The validity of

Biosorption of lead ions on biosorbent prepared from plumb shells (spondias mombin): kinetics and equilibrium studies

International Nuclear Information System (INIS)

Adeogen, A.I.; Bello, O.S.; Adeboye, M.D.

2010-01-01

Plumb shell was used to prepare an adsorbent for biosorption of lead ions in aqueous solution at 25 degree C. The adsorption capacity of the adsorbent at equilibrium was found to increase from 2.8 to 49.0 mg/g with an increase in the initial lead ion concentration from 50 to 200 mg/L. Using the equilibrium and kinetics studies, isotherm of the lead ions on the biosorbent was determined and correlated with common isotherm equations. The equilibrium data for lead ion adsorption fitted well into the Freundlich equation, with a value of 0.76 (R2 = 0.9), with distribution coefficient of 4.90. The biosorption of lead ions on the adsorbent from plumb shells could best be described by the pseudo-second-order equation. The kinetic parameters of this best-fit model were calculated and discussed. (author)

Equilibrium evaporation behavior of polonium and its homologue tellurium in liquid lead-bismuth eutectic

International Nuclear Information System (INIS)

Ohno, Shuji; Miyahara, Shinya; Kurata, Yuji; Katsura, Ryoei; Yoshida, Shigeru

2006-01-01

Experimental study using the transpiration method investigates equilibrium evaporation behavior of radionuclide polonium ( 210 Po) generated and accumulated in liquid lead-bismuth eutectic (LBE) cooled nuclear systems. The experiment consists of two series of tests: preliminary evaporation tests for homologue element tellurium (Te) in LBE, and evaporation tests for 210 Po-accumulated LBE in which test specimens are prepared by neutron irradiation. The evaporation tests of Te in LBE provide the suggestion that Te exists in a chemical form of PbTe as well as the information for confirming the validity of technique and conditions of Po test. From the evaporation tests of 210 Po in LBE, we obtain fundamental data and empirical equations such as 210 Po vapor concentration in the gas phase, 210 Po partial vapor pressure, thermodynamic activity coefficients, and gas-liquid equilibrium partition coefficient of 210 Po in LBE in the temperature range from 450 to 750degC. Additionally, radioactivity concentration of 210 Po and 210m Bi vapor in a cover gas region of a typical LBE-cooled nuclear system is specifically estimated based on the obtained experimental results, and the importance of 210 Po evaporation behavior is quantitatively demonstrated. (author)

Para-equilibrium phase diagrams

International Nuclear Information System (INIS)

Pelton, Arthur D.; Koukkari, Pertti; Pajarre, Risto; Eriksson, Gunnar

2014-01-01

Highlights: • A rapidly cooled system may attain a state of para-equilibrium. • In this state rapidly diffusing elements reach equilibrium but others are immobile. • Application of the Phase Rule to para-equilibrium phase diagrams is discussed. • A general algorithm to calculate para-equilibrium phase diagrams is described. - Abstract: If an initially homogeneous system at high temperature is rapidly cooled, a temporary para-equilibrium state may result in which rapidly diffusing elements have reached equilibrium but more slowly diffusing elements have remained essentially immobile. The best known example occurs when homogeneous austenite is quenched. A para-equilibrium phase assemblage may be calculated thermodynamically by Gibbs free energy minimization under the constraint that the ratios of the slowly diffusing elements are the same in all phases. Several examples of calculated para-equilibrium phase diagram sections are presented and the application of the Phase Rule is discussed. Although the rules governing the geometry of these diagrams may appear at first to be somewhat different from those for full equilibrium phase diagrams, it is shown that in fact they obey exactly the same rules with the following provision. Since the molar ratios of non-diffusing elements are the same in all phases at para-equilibrium, these ratios act, as far as the geometry of the diagram is concerned, like “potential” variables (such as T, pressure or chemical potentials) rather than like “normal” composition variables which need not be the same in all phases. A general algorithm to calculate para-equilibrium phase diagrams is presented. In the limit, if a para-equilibrium calculation is performed under the constraint that no elements diffuse, then the resultant phase diagram shows the single phase with the minimum Gibbs free energy at any point on the diagram; such calculations are of interest in physical vapor deposition when deposition is so rapid that phase

Non-equilibrium Microwave Plasma for Efficient High Temperature Chemistry.

Science.gov (United States)

van den Bekerom, Dirk; den Harder, Niek; Minea, Teofil; Gatti, Nicola; Linares, Jose Palomares; Bongers, Waldo; van de Sanden, Richard; van Rooij, Gerard

2017-08-01

A flowing microwave plasma based methodology for converting electric energy into internal and/or translational modes of stable molecules with the purpose of efficiently driving non-equilibrium chemistry is discussed. The advantage of a flowing plasma reactor is that continuous chemical processes can be driven with the flexibility of startup times in the seconds timescale. The plasma approach is generically suitable for conversion/activation of stable molecules such as CO2, N2 and CH4. Here the reduction of CO2 to CO is used as a model system: the complementary diagnostics illustrate how a baseline thermodynamic equilibrium conversion can be exceeded by the intrinsic non-equilibrium from high vibrational excitation. Laser (Rayleigh) scattering is used to measure the reactor temperature and Fourier Transform Infrared Spectroscopy (FTIR) to characterize in situ internal (vibrational) excitation as well as the effluent composition to monitor conversion and selectivity.

Development of chemical equilibrium analysis code 'CHEEQ'

International Nuclear Information System (INIS)

Nagai, Shuichiro

2006-08-01

'CHEEQ' code which calculates the partial pressure and the mass of the system consisting of ideal gas and pure condensed phase compounds, was developed. Characteristics of 'CHEEQ' code are as follows. All the chemical equilibrium equations were described by the formation reactions from the mono-atomic gases in order to simplify the code structure and input preparation. Chemical equilibrium conditions, Σν i μ i =0 for the gaseous compounds and precipitated condensed phase compounds and Σν i μ i > 0 for the non-precipitated condensed phase compounds, were applied. Where, ν i and μ i are stoichiometric coefficient and chemical potential of component i. Virtual solid model was introduced to perform the calculation of constant partial pressure condition. 'CHEEQ' was consisted of following 3 parts, (1) analysis code, zc132. f. (2) thermodynamic data base, zmdb01 and (3) input data file, zindb. 'CHEEQ' code can calculate the system which consisted of elements (max.20), condensed phase compounds (max.100) and gaseous compounds. (max.200). Thermodynamic data base, zmdb01 contains about 1000 elements and compounds, and 200 of them were Actinide elements and their compounds. This report describes the basic equations, the outline of the solution procedure and instructions to prepare the input data and to evaluate the calculation results. (author)

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

International Nuclear Information System (INIS)

Maulois, Melissa; Ribière, Maxime; Eichwald, Olivier; Yousfi, Mohammed; Azaïs, Bruno

2016-01-01

The comprehension of electromagnetic perturbations of electronic devices, due to air plasma-induced electromagnetic field, requires a thorough study on air plasma. In the aim to understand the phenomena at the origin of the formation of non-equilibrium air plasma, we simulate, using a volume average chemical kinetics model (0D model), the time evolution of a non-equilibrium air plasma generated by an energetic X-ray flash. The simulation is undertaken in synthetic air (80% N_2 and 20% O_2) at ambient temperature and atmospheric pressure. When the X-ray flash crosses the gas, non-relativistic Compton electrons (low energy) and a relativistic Compton electron beam (high energy) are simultaneously generated and interact with the gas. The considered chemical kinetics scheme involves 26 influent species (electrons, positive ions, negative ions, and neutral atoms and molecules in their ground or metastable excited states) reacting following 164 selected reactions. The kinetics model describing the plasma chemistry was coupled to the conservation equation of the electron mean energy, in order to calculate at each time step of the non-equilibrium plasma evolution, the coefficients of reactions involving electrons while the energy of the heavy species (positive and negative ions and neutral atoms and molecules) is assumed remaining close to ambient temperature. It has been shown that it is the relativistic Compton electron beam directly created by the X-ray flash which is mainly responsible for the non-equilibrium plasma formation. Indeed, the low energy electrons (i.e., the non-relativistic ones) directly ejected from molecules by Compton collisions contribute to less than 1% on the creation of electrons in the plasma. In our simulation conditions, a non-equilibrium plasma with a low electron mean energy close to 1 eV and a concentration of charged species close to 10"1"3" cm"−"3 is formed a few nanoseconds after the peak of X-ray flash intensity. 200 ns after the

Complex dynamics of an eco-epidemiological model with different competition coefficients and weak Allee in the predator

International Nuclear Information System (INIS)

Saifuddin, Md.; Biswas, Santanu; Samanta, Sudip; Sarkar, Susmita; Chattopadhyay, Joydev

2016-01-01

The paper explores an eco-epidemiological model with weak Allee in predator, and the disease in the prey population. We consider a predator-prey model with type II functional response. The curiosity of this paper is to consider different competition coefficients within the prey population, which leads to the emergent carrying capacity. We perform the local and global stability analysis of the equilibrium points and the Hopf bifurcation analysis around the endemic equilibrium point. Further we pay attention to the chaotic dynamics which is produced by disease. Our numerical simulations reveal that the three species eco-epidemiological system without weak-Allee induced chaos from stable focus for increasing the force of infection, whereas in the presence of the weak-Allee effect, it exhibits stable solution. We conclude that chaotic dynamics can be controlled by the Allee parameter as well as the competition coefficients. We apply basic tools of non-linear dynamics such as Poincare section and maximum Lyapunov exponent to identify chaotic behavior of the system.

Two-proton correlation functions for equilibrium and non-equilibrium emission

International Nuclear Information System (INIS)

Gong, W.G.; Gelbke, C.K.; Carlin, N.; De Souza, R.T.; Kim, Y.D.; Lynch, W.G.; Murakami, T.; Poggi, G.; Sanderson, D.; Tsang, M.B.; Xu, H.M.; Michigan State Univ., East Lansing; Fields, D.E.; Kwiatkowski, K.; Planeta, R.; Viola, V.E. Jr.; Yennello, S.J.; Indiana Univ., Bloomington; Indiana Univ., Bloomington; Pratt, S.

1990-01-01

Two-proton correlation functions are compared for equilibrium and non-equilibrium emission processes investigated, respectively, in ''reverse kinematics'' for the reactions 129 Xe+ 27 Al and 129 Xe+ 122 Sn at E/A=31 MeV and in ''forward kinematics'' for the reaction 14 N+ 197 Au at E/A=75 MeV. Observed differences in the shapes of the correlation functions are understood in terms of the different time scales for equilibrium and preequilibrium emission. Transverse and longitudinal correlation functions are very similar. (orig.)

Study of molybdenum(VI) dimerization equilibrium in strongly acidic medium

International Nuclear Information System (INIS)

Esbelin, E.

2000-01-01

Molybdenum (VI) was investigated spectro-photometrically in non complexing and strongly acidic medium for the first time by Krumenacker. Cationic species of molybdenum were identified by electrophoresis on cellulose paper in highly acidic solutions. From these early results using absorption spectrophotometry, Krumenacker postulated the condensation of molybdenum in this medium. He studied the polymeric species by measuring diffusion coefficients and identified the polymeric form as a dimer. He described the system by equations (1) and (2). Cruywagen later added two equations (3) and (4) to supplement the description of the system. The aim of this work was to re-examine the conditional dimerization equilibrium between the various species of molybdenum(VI) in strongly acid medium by focussing on the influence of the medium. All Mo solution concentrations were analyzed by ICP-AES. Absorbance of the solutions were measured with a VARIAN model CARY5 spectrophotometer in double beam mode with air as reference; blank solutions contained all reagents except molybdenum. The quartz cell path length was 1 mm. The dimerization of monomeric molybdenum(VI) was investigated spectro-photometrically at perchloric acid concentrations of 0.5, 1.0, 2.0 and 3 M at 25 deg C. Two absorption bands at 215 and 245 nm were observed and attributed to monomeric and dimeric forms respectively. The variations in the conditional molar absorption coefficient of molybdenum with total molybdenum(VI) concentration is indicative of several molybdenum forms involved in the total absorbance. Dimerization equilibrium is defined by equation (5). By using the additivity of absorbance and mass conservation of molybdenum, a descriptive equation of the 'spectrochemical' system is developed. This equation is linearized into two forms (6) et (7). From them, two refinement methods were used to estimate the conditional dimerization constant K' d for various medium concentrations. This numerical procedure offers

MHD equilibrium with toroidal rotation

International Nuclear Information System (INIS)

Li, J.

1987-03-01

The present work attempts to formulate the equilibrium of axisymmetric plasma with purely toroidal flow within ideal MHD theory. In general, the inertial term Rho(v.Del)v caused by plasma flow is so complicated that the equilibrium equation is completely different from the Grad-Shafranov equation. However, in the case of purely toroidal flow the equilibrium equation can be simplified so that it resembles the Grad-Shafranov equation. Generally one arbitrary two-variable functions and two arbitrary single variable functions, instead of only four single-variable functions, are allowed in the new equilibrium equations. Also, the boundary conditions of the rotating (with purely toroidal fluid flow, static - without any fluid flow) equilibrium are the same as those of the static equilibrium. So numerically one can calculate the rotating equilibrium as a static equilibrium. (author)

Equilibrium and non equilibrium in fragmentation

International Nuclear Information System (INIS)

Dorso, C.O.; Chernomoretz, A.; Lopez, J.A.

2001-01-01

Full text: In this communication we present recent results regarding the interplay of equilibrium and non equilibrium in the process of fragmentation of excited finite Lennard Jones drops. Because the general features of such a potential resemble the ones of the nuclear interaction (fact that is reinforced by the similarity between the EOS of both systems) these studies are not only relevant from a fundamental point of view but also shed light on the problem of nuclear multifragmentation. We focus on the microscopic analysis of the state of the fragmenting system at fragmentation time. We show that the Caloric Curve (i e. the functional relationship between the temperature of the system and the excitation energy) is of the type rise plateau with no vapor branch. The usual rise plateau rise pattern is only recovered when equilibrium is artificially imposed. This result puts a serious question on the validity of the freeze out hypothesis. This feature is independent of the dimensionality or excitation mechanism. Moreover we explore the behavior of magnitudes which can help us determine the degree of the assumed phase transition. It is found that no clear cut criteria is presently available. (Author)

Neutronic investigations of an equilibrium core for a tight-lattice light water reactor

International Nuclear Information System (INIS)

Broeders, C.H.M.

1992-01-01

Calculation procedures and first results concerning the neutronic design of an equilibrium core of an advanced pressurized water reactor (APWR) with mixed oxide fuel in a compact light water moderated triangular lattice are presented. Principle and qualification of the cell burnup calculations with the KARBUS program are briefly discussed. The fuel assembly design with single control rod positions filled with control rod material or coolant water requires special transport theory calculations, which are performed with a one-dimensional supercell model. The macroscopic fuel assembly cross section data is collected in a special library to be used in a new calculational procedure, ARCOSI, for multi-cycle reactor core simulations. Its first application for a reference design resulted in an equilibrium configuration with moderator density reactivity coefficients which are satisfactory as regards safety. (orig.) [de

Non-equilibrium Economics

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.

A Strategic-Equilibrium Based

Directory of Open Access Journals (Sweden)

Gabriel J. Turbay

2011-03-01

Full Text Available The strategic equilibrium of an N-person cooperative game with transferable utility is a system composed of a cover collection of subsets of N and a set of extended imputations attainable through such equilibrium cover. The system describes a state of coalitional bargaining stability where every player has a bargaining alternative against any other player to support his corresponding equilibrium claim. Any coalition in the sable system may form and divide the characteristic value function of the coalition as prescribed by the equilibrium payoffs. If syndicates are allowed to form, a formed coalition may become a syndicate using the equilibrium payoffs as disagreement values in bargaining for a part of the complementary coalition incremental value to the grand coalition when formed. The emergent well known-constant sum derived game in partition function is described in terms of parameters that result from incumbent binding agreements. The strategic-equilibrium corresponding to the derived game gives an equal value claim to all players.  This surprising result is alternatively explained in terms of strategic-equilibrium based possible outcomes by a sequence of bargaining stages that when the binding agreements are in the right sequential order, von Neumann and Morgenstern (vN-M non-discriminatory solutions emerge. In these solutions a preferred branch by a sufficient number of players is identified: the weaker players syndicate against the stronger player. This condition is referred to as the stronger player paradox.  A strategic alternative available to the stronger players to overcome the anticipated not desirable results is to voluntarily lower his bargaining equilibrium claim. In doing the original strategic equilibrium is modified and vN-M discriminatory solutions may occur, but also a different stronger player may emerge that has eventually will have to lower his equilibrium claim. A sequence of such measures converges to the equal

Equilibrium chemical vapor deposition growth of Bernal-stacked bilayer graphene.

Science.gov (United States)

Zhao, Pei; Kim, Sungjin; Chen, Xiao; Einarsson, Erik; Wang, Miao; Song, Yenan; Wang, Hongtao; Chiashi, Shohei; Xiang, Rong; Maruyama, Shigeo

2014-11-25

Using ethanol as the carbon source, self-limiting growth of AB-stacked bilayer graphene (BLG) has been achieved on Cu via an equilibrium chemical vapor deposition (CVD) process. We found that during this alcohol catalytic CVD (ACCVD) a source-gas pressure range exists to break the self-limitation of monolayer graphene on Cu, and at a certain equilibrium state it prefers to form uniform BLG with a high surface coverage of ∼94% and AB-stacking ratio of nearly 100%. More importantly, once the BLG is completed, this growth shows a self-limiting manner, and an extended ethanol flow time does not result in additional layers. We investigate the mechanism of this equilibrium BLG growth using isotopically labeled (13)C-ethanol and selective surface aryl functionalization, and results reveal that during the equilibrium ACCVD process a continuous substitution of graphene flakes occurs to the as-formed graphene and the BLG growth follows a layer-by-layer epitaxy mechanism. These phenomena are significantly in contrast to those observed for previously reported BLG growth using methane as precursor.

Ion exchange equilibrium constants

CERN Document Server

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

Mercado/Robb/Buchdahl coefficients: an update of 243 common glasses

Science.gov (United States)

Bolser, Michael

2002-12-01

The 1983 Mercado/Robb listing of Buchdahl chromatic coordinate coefficients is supplemented with glasses from the Schott and O'Hara catalogues. The coefficients were calculated by using Buchdahl's cubic model. Appropriately selected materials yield a superachromat.

Characterizing particle-scale equilibrium adsorption and kinetics of uranium(VI) desorption from U-contaminated sediments

Science.gov (United States)

Stoliker, Deborah L.; Liu, Chongxuan; Kent, Douglas B.; Zachara, John M.

2013-01-01

Rates of U(VI) release from individual dry-sieved size fractions of a field-aggregated, field-contaminated composite sediment from the seasonally saturated lower vadose zone of the Hanford 300-Area were examined in flow-through reactors to maintain quasi-constant chemical conditions. The principal source of variability in equilibrium U(VI) adsorption properties of the various size fractions was the impact of variable chemistry on adsorption. This source of variability was represented using surface complexation models (SCMs) with different stoichiometric coefficients with respect to hydrogen ion and carbonate concentrations for the different size fractions. A reactive transport model incorporating equilibrium expressions for cation exchange and calcite dissolution, along with rate expressions for aerobic respiration and silica dissolution, described the temporal evolution of solute concentrations observed during the flow-through reactor experiments. Kinetic U(VI) desorption was well described using a multirate SCM with an assumed lognormal distribution for the mass-transfer rate coefficients. The estimated mean and standard deviation of the rate coefficients were the same for all Micropore volumes, assessed using t-plots to analyze N2 desorption data, were also the same for all dry-sieved micropore volumes and mass-transfer rate properties. Pore volumes for dry-sieved size fractions exceeded values for the corresponding wet-sieved fractions. We hypothesize that repeated field wetting and drying cycles lead to the formation of aggregates and/or coatings containing (micro)pore networks which provided an additional mass-transfer resistance over that associated with individual particles. The 2–8 mm fraction exhibited a larger average and standard deviation in the distribution of mass-transfer rate coefficients, possibly caused by the abundance of microporous basaltic rock fragments.

Price competition and equilibrium analysis in multiple hybrid channel supply chain

Science.gov (United States)

Kuang, Guihua; Wang, Aihu; Sha, Jin

2017-06-01

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

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

Science.gov (United States)

Netz, Roland R

2018-05-14

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

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

Science.gov (United States)

Netz, Roland R.

2018-05-01

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

A research on the spatial disparity of China's private economic capital : Based on an Institutional non-equilibrium approach

NARCIS (Netherlands)

Jiang, J.; Zhang, J.

2010-01-01

In this paper we investigate China’s private economic capital and its spatial disparity from the perspective of institutional non-equilibrium, and then we test the efficiency coefficient of the institutional change of a region and inter-regions,which is analyzed on a special cost-benefit model.The

Non-equilibrium fluctuation-induced interactions

International Nuclear Information System (INIS)

Dean, David S

2012-01-01

We discuss non-equilibrium aspects of fluctuation-induced interactions. While the equilibrium behavior of such interactions has been extensively studied and is relatively well understood, the study of these interactions out of equilibrium is relatively new. We discuss recent results on the non-equilibrium behavior of systems whose dynamics is of the dissipative stochastic type and identify a number of outstanding problems concerning non-equilibrium fluctuation-induced interactions.

Phase equilibrium engineering

CERN Document Server

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

Model-supported selection of distribution coefficients for performance assessment

International Nuclear Information System (INIS)

Ochs, M.; Lothenbach, B.; Shibata, Hirokazu; Yui, Mikazu

1999-01-01

A thermodynamic speciation/sorption model is used to illustrate typical problems encountered in the extrapolation of batch-type K d values to repository conditions. For different bentonite-groundwater systems, the composition of the corresponding equilibrium solutions and the surface speciation of the bentonite is calculated by treating simultaneously solution equilibria of soluble components of the bentonite as well as ion exchange and acid/base reactions at the bentonite surface. K d values for Cs, Ra, and Ni are calculated by implementing the appropriate ion exchange and surface complexation equilibria in the bentonite model. Based on this approach, hypothetical batch experiments are contrasted with expected conditions in compacted backfill. For each of these scenarios, the variation of K d values as a function of groundwater composition is illustrated for Cs, Ra, and Ni. The applicability of measured, batch-type K d values to repository conditions is discussed. (author)

Shape optimization in 2D contact problems with given friction and a solution-dependent coefficient of friction

Czech Academy of Sciences Publication Activity Database

Haslinger, J.; Outrata, Jiří; Pathó, R.

2012-01-01

Roč. 20, č. 1 (2012), s. 31-59 ISSN 1877-0533 R&D Projects: GA AV ČR IAA100750802 Institutional research plan: CEZ:AV0Z10750506 Institutional support: RVO:67985556 Keywords : shape optimization * Signorini problem * model with given frinction * solution-dependent coefficient of friction * mathematical probrams with equilibrium constraints Subject RIV: BA - General Mathematics Impact factor: 1.036, year: 2012 http://library.utia.cas.cz/separaty/2012/MTR/outrata-shape optimization in 2d contact problems with given friction and a solution-dependent coefficient of friction .pdf

Quantity Constrained General Equilibrium

NARCIS (Netherlands)

Babenko, R.; Talman, A.J.J.

2006-01-01

In a standard general equilibrium model it is assumed that there are no price restrictions and that prices adjust infinitely fast to their equilibrium values.In case of price restrictions a general equilibrium may not exist and rationing on net demands or supplies is needed to clear the markets.In

Monitoring device for local power peaking coefficient

International Nuclear Information System (INIS)

Mitsuhashi, Ishi

1987-01-01

Purpose: To monitor the local power peaking coefficients obtained by the method not depending on the combination of fuel types. Method: A plurality of representative values for the local power distribution determined by the nuclear constant calculation for one fuel assembly are memorized regarding each of the burn-up degree and the void coefficient on every positions and fuel types in fuel rod assemblies. While on the other hand, the representative values for the local power distribution as described above are compensated by a compensation coefficient considering the effect of adjacent segments and a control rod compensation coefficient considering the effect due to the control rod insertion relative to the just-mentioned compensation coefficient. Then, the maximum value among them is selected to determine the local power peaking coefficient at each of the times and each of the segments, which is monitored. According to this system, the calculation and the working required for the fitting work depending on the combination of fuel types are no more required at all to facilitate the maintenance as well. (Horiuchi, T.)

A nested-LES wall-modeling approach for computation of high Reynolds number equilibrium and non-equilibrium wall-bounded turbulent flows

Science.gov (United States)

Tang, Yifeng; Akhavan, Rayhaneh

2014-11-01

A nested-LES wall-modeling approach for high Reynolds number, wall-bounded turbulence is presented. In this approach, a coarse-grained LES is performed in the full-domain, along with a nested, fine-resolution LES in a minimal flow unit. The coupling between the two domains is achieved by renormalizing the instantaneous LES velocity fields to match the profiles of kinetic energies of components of the mean velocity and velocity fluctuations in both domains to those of the minimal flow unit in the near-wall region, and to those of the full-domain in the outer region. The method is of fixed computational cost, independent of Reτ , in homogenous flows, and is O (Reτ) in strongly non-homogenous flows. The method has been applied to equilibrium turbulent channel flows at 1000 shear-driven, 3D turbulent channel flow at Reτ ~ 2000 . In equilibrium channel flow, the friction coefficient and the one-point turbulence statistics are predicted in agreement with Dean's correlation and available DNS and experimental data. In shear-driven, 3D channel flow, the evolution of turbulence statistics is predicted in agreement with experimental data of Driver & Hebbar (1991) in shear-driven, 3D boundary layer flow.

Non-equilibrium versus equilibrium emission of complex fragments from hot nuclei

International Nuclear Information System (INIS)

Viola, V.E.; Kwiatkowski, K.; Yennello, S.; Fields, D.E.

1989-01-01

The relative contributions of equilibrium and non-equilibrium mechanisms for intermediate-mass fragment emission have been deduced for Z=3-14 fragments formed in 3 He- and 14 N-induced reactions on Ag and Au targets. Complete inclusive excitation function measurements have been performed for 3 He projectiles from E/A=67 to 1,200 MeV and for 14 N from E/A=20 to 50 MeV. The data are consistent with a picture in which equilibrated emission is important at the lowest energies, but with increasing bombarding energy the cross sections are increasingly dominated by non-equilibrium processes. Non-equilibrium emission is also shown to be favored for light fragments relative to heavy fragments. These results are supported by coincidence studies of intermediate-mass fragments tagged by linear momentum transfer measurements

Ion exchange equilibrium for some uni-univalent and uni-divalent

African Journals Online (AJOL)

a

KEY WORDS: Duolite A-102 D ion exchange resin, Equilibrium constant, Endothermic ion exchange reaction,. Enthalpy, Thermodynamic study. INTRODUCTION. For proper selection of ion exchange resin in a particular technical application, it is essential to have adequate knowledge regarding their physical and chemical ...

Investigation on non-equilibrium performance of composite adsorbent for resorption refrigeration

International Nuclear Information System (INIS)

Jiang, L.; Wang, L.W.; Zhou, Z.S.; Zhu, F.Q.; Wang, R.Z.

2016-01-01

Highlights: • Performance of resorption refrigeration is analyzed based on non-equilibrium reaction process. • The porous matrix improves the heat and mass performance of composite adsorbent. • The actual desorption process has the significant hysteresis phenomenon. • The highest energy efficiency of Manganese and Calcium chloride working pair is 0.272. - Abstract: The aims of this paper is to indicate that the non-equilibrium adsorption testing results is more suitable for prediction of real refrigeration performance than equilibrium data. Therefore, a test unit is constructed to test the non-equilibrium performance of different composite adsorbents. The adsorption and desorption quantity are measured and calculated by smart differential pressure transmitter. The non-equilibrium adsorption performances of working pair of Manganese chloride–ammonia, Calcium chloride–ammonia and Ammonium chloride–ammonia are investigated respectively. Results show that hysteresis phenomena happens obviously in non-equilibrium desorption process, which is related with dual variables rather than single variable. Based on the testing results, resorption refrigeration performance is analyzed, in which Manganese chloride is used as high temperature salt (HTS), and Calcium chloride, Ammonium chloride are selected as low temperature salt (LTS) for comparison. Results show that the highest COP and SCP for resorption refrigeration are about 0.272 and 45.6 W/kg, respectively. Performance of Manganese chloride–Calcium chloride and Manganese chloride–Ammonium chloride working pairs are much lower when compared with theoretical data.

Calculation of the equilibrium distribution for a deleterious gene by the finite Fourier transform.

Science.gov (United States)

Lange, K

1982-03-01

In a population of constant size every deleterious gene eventually attains a stochastic equilibrium between mutation and selection. The individual probabilities of this equilibrium distribution can be computed by an application of the finite Fourier transform to an appropriate branching process formula. Specific numerical examples are discussed for the autosomal dominants, Huntington's chorea and chondrodystrophy, and for the X-linked recessive, Becker's muscular dystrophy.

Preliminary study on characteristics of equilibrium thorium fuel cycle of BWR

International Nuclear Information System (INIS)

Waris, A.; Kurniadi, R.; Su'ud, Z.; Permana, S.

2007-01-01

PWR, Int. Conf. On the New Frontiers of Nuclear Technology, PHYSOR 2002, Seoul, Korea, 2002 3. A. Waris, et. al., Influence of void coefficient change on Plutonium and Minor Actinides Recycling in BWR with Equilibrium Burnup, Proc. Int. Conf. Innovative Nuclear Energy Systems, INES2 2006, November 26 - 30, 2006, Yokohama, Japan, 2006

Isopiestic determination of the osmotic coefficients and Pitzer model representation for Li{sub 2}B{sub 4}O{sub 7}(aq) at T=298.15 K

Energy Technology Data Exchange (ETDEWEB)

Zhang Aiyun [Qinghai Institute of Salt Lakes, Chinese Academy of Sciences, Xining 810008 (China); Hei Long Jiang Science and Technology College, Ha' erbin (China); Yao Yan [Qinghai Institute of Salt Lakes, Chinese Academy of Sciences, Xining 810008 (China)]. E-mail: yanyao@pub.xaonline.com; Li Lijuan [Qinghai Institute of Salt Lakes, Chinese Academy of Sciences, Xining 810008 (China); Song Pengsheng [Qinghai Institute of Salt Lakes, Chinese Academy of Sciences, Xining 810008 (China)

2005-02-01

Isopiestic molalities and water activities have been measured for aqueous Li{sub 2}B{sub 4}O{sub 7} solutions from (0.0275 to 2.9397) mol.kg{sup -1} at T=298.15 K by isopiestic method, using an improved apparatus. These measurements have extended into the very dilute and the supersaturated molality region. Two types of osmotic coefficients of {phi}{sub S} and {phi}{sub E} were determined. {phi}{sub S} is based on the stoichiometric molalities of the solute Li{sub 2}B{sub 4}O{sub 7}(aq), and {phi}{sub E} is based on equilibrium molalities based on consideration of the equilibrium speciation of H3BO3,B(OH)4-,B3O3(OH)4-,andB4O5(OH)42- in the Li{sub 2}B{sub 4}O{sub 7}(aq) solutions. The stoichiometric equilibrium constants K{sub mi} for the aqueous speciation reactions were estimated. Three types of representations of the osmotic coefficients for the (Li{sub 2}B{sub 4}O{sub 7}+H{sub 2}O) system with the ion-interaction models based on Pitzer's equations of osmotic coefficients with minor modifications were presented: the model (I) for representation of the data of {phi}{sub S} with four parameters based on considering the ion-interactions between two ionic species of Li+andB4O72-, the model (II) for representation of the data of {phi}{sub E} based on considering the equilibrium speciation with 18 parameters, and the model (III) simplified from model (II) with six ion-interaction parameters estimated. The reasonable agreements between the experimental osmotic coefficient data and those calculated using the models above were obtained with the standard deviations of 0.0215, 0.0055, and 0.0150 for the three models, respectively. The thermodynamic osmotic coefficient properties for the complex system containing polymetric boron anions and lithium may be explained by use of the Pitzer ion-interaction model with minor modifications in combination with speciation reaction equilibria.

Updated Collisional Ionization Equilibrium Calculated for Optically Thin Plasmas

Science.gov (United States)

Savin, Daniel Wolf; Bryans, P.; Badnell, N. R.; Gorczyca, T. W.; Laming, J. M.; Mitthumsiri, W.

2010-03-01

Reliably interpreting spectra from electron-ionized cosmic plasmas requires accurate ionization balance calculations for the plasma in question. However, much of the atomic data needed for these calculations have not been generated using modern theoretical methods and their reliability are often highly suspect. We have carried out state-of-the-art calculations of dielectronic recombination (DR) rate coefficients for the hydrogenic through Na-like ions of all elements from He to Zn as well as for Al-like to Ar-like ions of Fe. We have also carried out state-of-the-art radiative recombination (RR) rate coefficient calculations for the bare through Na-like ions of all elements from H to Zn. Using our data and the recommended electron impact ionization data of Dere (2007), we present improved collisional ionization equilibrium calculations (Bryans et al. 2006, 2009). We compare our calculated fractional ionic abundances using these data with those presented by Mazzotta et al. (1998) for all elements from H to Ni. This work is supported in part by the NASA APRA and SHP SR&T programs.

Two-temperature transport coefficients of SF6–N2 plasma

International Nuclear Information System (INIS)

Yang, Fei; Chen, Zhexin; Wu, Yi; Rong, Mingzhe; Wang, Chunlin; Guo, Anxiang; Liu, Zirui

2015-01-01

Sulfur hexafluoride (SF 6 ) is widely adopted in electric power industry, especially in high-voltage circuit breakers and gas-insulated switchgear. However, the use of SF 6 is limited by its high liquidation temperature and high global warming potential. Recently, research shows SF 6 –N 2 mixture, which shows environmental friendliness and good electrical properties, may be a feasible substitute for pure SF 6 . This paper is devoted to the calculation of and transport coefficients of SF 6 –N 2 mixture under both LTE (local thermodynamic equilibrium) and non-LTE condition. The two–temperature mass action law was used to determine the composition. The transport coefficients were calculated by classical Chapman–Enskog method simplified by Devoto. The thermophysical properties are presented for electron temperatures of 300–40 000 K, ratios of electron to heavy species temperature of 1–10 and N 2 mole fraction of 0%–100% at atmospheric pressure. The ionization processes under both LTE and non-LTE have been discussed. The results show that deviations from local thermodynamic equilibrium significantly affect the properties of SF 6 –N 2 plasma, especially before the plasma is fully ionized. The different influence of N 2 on properties for SF 6 –N 2 plasma in and out of LTE has been found. The results will serve as reliable reference data for computational simulation of the behavior of SF 6 –N 2 plasmas

Shear viscosity and out of equilibrium dynamics

International Nuclear Information System (INIS)

El, Andrej; Xu Zhe; Greiner, Carsten; Muronga, Azwinndini

2009-01-01

Using Grad's method, we calculate the entropy production and derive a formula for the second-order shear viscosity coefficient in a one-dimensionally expanding particle system, which can also be considered out of chemical equilibrium. For a one-dimensional expansion of gluon matter with Bjorken boost invariance, the shear tensor and the shear viscosity to entropy density ratio η/s are numerically calculated by an iterative and self-consistent prescription within the second-order Israel-Stewart hydrodynamics and by a microscopic parton cascade transport theory. Compared with η/s obtained using the Navier-Stokes approximation, the present result is about 20% larger at a QCD coupling α s ∼0.3 (with η/s≅0.18) and is a factor of 2-3 larger at a small coupling α s ∼0.01. We demonstrate an agreement between the viscous hydrodynamic calculations and the microscopic transport results on η/s, except when employing a small α s . On the other hand, we demonstrate that for such small α s , the gluon system is far from kinetic and chemical equilibrium, which indicates the break down of second-order hydrodynamics because of the strong nonequilibrium evolution. In addition, for large α s (0.3-0.6), the Israel-Stewart hydrodynamics formally breaks down at large momentum p T > or approx. 3 GeV but is still a reasonably good approximation.

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

Science.gov (United States)

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

2018-02-28

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

The surface diffusion coefficient for an arbitrarily curved fluid-fluid interface. (I). General expression

Science.gov (United States)

M. C. Sagis, Leonard

2001-03-01

In this paper, we develop a theory for the calculation of the surface diffusion coefficient for an arbitrarily curved fluid-fluid interface. The theory is valid for systems in hydrodynamic equilibrium, with zero mass-averaged velocities in the bulk and interfacial regions. We restrict our attention to systems with isotropic bulk phases, and an interfacial region that is isotropic in the plane parallel to the dividing surface. The dividing surface is assumed to be a simple interface, without memory effects or yield stresses. We derive an expression for the surface diffusion coefficient in terms of two parameters of the interfacial region: the coefficient for plane-parallel diffusion D (AB)aa(ξ) , and the driving force d(B)I||(ξ) . This driving force is the parallel component of the driving force for diffusion in the interfacial region. We derive an expression for this driving force using the entropy balance.

Random matrix theory analysis of cross-correlations in the US stock market: Evidence from Pearson’s correlation coefficient and detrended cross-correlation coefficient

Science.gov (United States)

Wang, Gang-Jin; Xie, Chi; Chen, Shou; Yang, Jiao-Jiao; Yang, Ming-Yan

2013-09-01

In this study, we first build two empirical cross-correlation matrices in the US stock market by two different methods, namely the Pearson’s correlation coefficient and the detrended cross-correlation coefficient (DCCA coefficient). Then, combining the two matrices with the method of random matrix theory (RMT), we mainly investigate the statistical properties of cross-correlations in the US stock market. We choose the daily closing prices of 462 constituent stocks of S&P 500 index as the research objects and select the sample data from January 3, 2005 to August 31, 2012. In the empirical analysis, we examine the statistical properties of cross-correlation coefficients, the distribution of eigenvalues, the distribution of eigenvector components, and the inverse participation ratio. From the two methods, we find some new results of the cross-correlations in the US stock market in our study, which are different from the conclusions reached by previous studies. The empirical cross-correlation matrices constructed by the DCCA coefficient show several interesting properties at different time scales in the US stock market, which are useful to the risk management and optimal portfolio selection, especially to the diversity of the asset portfolio. It will be an interesting and meaningful work to find the theoretical eigenvalue distribution of a completely random matrix R for the DCCA coefficient because it does not obey the Marčenko-Pastur distribution.

Maintenance of equilibrium point control during an unexpectedly loaded rapid limb movement.

Science.gov (United States)

Simmons, R W; Richardson, C

1984-06-08

Two experiments investigated whether the equilibrium point hypothesis or the mass-spring model of motor control subserves positioning accuracy during spring loaded, rapid, bi-articulated movement. For intact preparations, the equilibrium point hypothesis predicts response accuracy to be determined by a mixture of afferent and efferent information, whereas the mass-spring model predicts positioning to be under a direct control system. Subjects completed a series of load-resisted training trials to a spatial target. The magnitude of a sustained spring load was unexpectedly increased on selected trials. Results indicated positioning accuracy and applied force varied with increases in load, which suggests that the original efferent commands are modified by afferent information during the movement as predicted by the equilibrium point hypothesis.

A gravitational procedure to measure the diffusion coefficient of mater in porous materials : a case study on concrete

NARCIS (Netherlands)

Zanden, van der A.J.J.; Taher, A.

2014-01-01

A new procedure is presented with which the diffusion coefficient of water in partially saturated porous materials can be measured. The first step in the procedure is the creation of a non-equilibrium situation inside a sample by placing it into a centrifuge. In the second step, the mass of the

The influence of numerical models on determining the drag coefficient

Directory of Open Access Journals (Sweden)

Dobeš Josef

2014-03-01

Full Text Available The paper deals with numerical modelling of body aerodynamic drag coefficient in the transition from laminar to turbulent flow regimes, where the selection of a suitable numerical model is problematic. On the basic problem of flow around a simple body – sphere selected computational models are tested. The values obtained by numerical simulations of drag coefficients of each model are compared with the graph of dependency of the drag coefficient vs. Reynolds number for a sphere. Next the dependency of Strouhal number vs. Reynolds number is evaluated, where the vortex shedding frequency values for given speed are obtained numerically and experimentally and then the values are compared for each numerical model and experiment. The aim is to specify trends for the selection of appropriate numerical model for flow around bodies problem in which the precise description of the flow field around the obstacle is used to define the acoustic noise source. Numerical modelling is performed by finite volume method using CFD code.

Experimental determination and thermodynamic modeling of phase equilibrium and protein partitioning in aqueous two-phase systems containing biodegradable salts

International Nuclear Information System (INIS)

Perez, Brenda; Malpiedi, Luciana Pellegrini; Tubío, Gisela; Nerli, Bibiana; Alcântara Pessôa Filho, Pedro de

2013-01-01

Highlights: ► Binodal data of systems (water + polyethyleneglycol + sodium) succinate are reported. ► Pitzer model describes the phase equilibrium of systems formed by polyethyleneglycol and biodegradable salts satisfactorily. ► This simple thermodynamic framework was able to predict the partitioning behaviour of model proteins acceptably well. - Abstract: Phase diagrams of sustainable aqueous two-phase systems (ATPSs) formed by polyethyleneglycols (PEGs) of different average molar masses (4000, 6000, and 8000) and sodium succinate are reported in this work. Partition coefficients (Kps) of seven model proteins: bovine serum albumin, catalase, beta-lactoglobulin, alpha-amylase, lysozyme, pepsin, urease and trypsin were experimentally determined in these systems and in ATPSs formed by the former PEGs and other biodegradable sodium salts: citrate and tartrate. An extension of Pitzer model comprising long and short-range term contributions to the excess Gibbs free energy was used to describe the (liquid + liquid) equilibrium. Comparison between experimental and calculated tie line data showed mean deviations always lower than 3%, thus indicating a good correlation. The partition coefficients were modeled by using the same thermodynamic approach. Predicted and experimental partition coefficients correlated quite successfully. Mean deviations were found to be lower than the experimental uncertainty for most of the assayed proteins.

Equilibrium disorders in workers exposed to mixed solvents.

Science.gov (United States)

Giorgianni, Concetto; Tanzariello, Mariagiuseppina; De Pasquale, Domenico; Brecciaroli, Renato; Spatari, Giovanna

2018-02-06

Organic solvents cause diseases of the vestibular system. However, little is known regarding the correlation between vestibular damage and exposure to organic solvents below threshold limit values. The best measure by which to evaluate vestibular disorders is static and dynamic posturography. The aim of this study was to evaluate equilibrium disorders via static and dynamic posturography in workers without clear symptoms and exposed to low doses of mixed solvents. 200 subjects were selected. Using an Otometrics device (Madsen, Denmark), all subjects endured static and dynamic posturography testing with both eyes-open and eyes-closed conditions. Results were compared with a control group of unexposed individuals. Based on the obtained data, the following results can be drawn: (a) subjects exposed to mixtures of solvents show highly significant differences regarding all static and dynamic posturography parameters in comparison to the control group; (b) posturography testing has proven to be a valid means by which to detect subliminal equilibrium disorders in subjects exposed to solvents. We can confirm that refinery workers exposed to mixtures of solvents can present subliminal equilibrium disorders. Early diagnosis of the latter is made possible by static and dynamic posturography.

Equilibrium and off-equilibrium trap-size scaling in one-dimensional ultracold bosonic gases

International Nuclear Information System (INIS)

Campostrini, Massimo; Vicari, Ettore

2010-01-01

We study some aspects of equilibrium and off-equilibrium quantum dynamics of dilute bosonic gases in the presence of a trapping potential. We consider systems with a fixed number of particles and study their scaling behavior with increasing the trap size. We focus on one-dimensional bosonic systems, such as gases described by the Lieb-Liniger model and its Tonks-Girardeau limit of impenetrable bosons, and gases constrained in optical lattices as described by the Bose-Hubbard model. We study their quantum (zero-temperature) behavior at equilibrium and off equilibrium during the unitary time evolution arising from changes of the trapping potential, which may be instantaneous or described by a power-law time dependence, starting from the equilibrium ground state for an initial trap size. Renormalization-group scaling arguments and analytical and numerical calculations show that the trap-size dependence of the equilibrium and off-equilibrium dynamics can be cast in the form of a trap-size scaling in the low-density regime, characterized by universal power laws of the trap size, in dilute gases with repulsive contact interactions and lattice systems described by the Bose-Hubbard model. The scaling functions corresponding to several physically interesting observables are computed. Our results are of experimental relevance for systems of cold atomic gases trapped by tunable confining potentials.

Isotope effects in the equilibrium and non-equilibrium vaporization of tritiated water and ice

International Nuclear Information System (INIS)

Baumgaertner, F.; Kim, M.-A.

1990-01-01

The vaporization isotope effect of the HTO/H 2 O system has been measured at various temperatures and pressures under equilibrium as well as non-equilibrium conditions. The isotope effect values measured in equilibrium sublimation or distillation are in good agreement with the theoretical values based on the harmonic oscillator model. In non-equilibrium vaporization at low temperatures ( 0 C), the isotope effect decreases rapidly with decreasing system pressure and becomes negligible when the system pressure is lowered more than one tenth of the equilibrium vapor pressure. At higher temperatures, the isotope effect decreases very slowly with decreasing system pressure. Discussion is extended for the application of the present results to the study of biological enrichment of tritium. (author)

Research on friction coefficient of nuclear Reactor Vessel Internals Hold Down Spring: Stress coefficient test analysis method

International Nuclear Information System (INIS)

Linjun, Xie; Guohong, Xue; Ming, Zhang

2016-01-01

friction coefficient f of the K1000 HDS are further calculated to be 0.336 by stress coefficient k f . It is very important that the research method of friction coefficient put forward by this paper for the first time. The method can provide an exact basis for HDS design and structure selection and can provide a guarantee for the safe operation of the reactor.

Research on friction coefficient of nuclear Reactor Vessel Internals Hold Down Spring: Stress coefficient test analysis method

Energy Technology Data Exchange (ETDEWEB)

Linjun, Xie, E-mail: linjunx@zjut.edu.cn [College of Mechanical Engineering, Zhejiang University of Technology, Hangzhou 310014 (China); Guohong, Xue; Ming, Zhang [Shanghai Nuclear Engineering Research & Design Institute, Shanghai 200233 (China)

2016-08-01

friction coefficient f of the K1000 HDS are further calculated to be 0.336 by stress coefficient k{sub f}. It is very important that the research method of friction coefficient put forward by this paper for the first time. The method can provide an exact basis for HDS design and structure selection and can provide a guarantee for the safe operation of the reactor.

Resolving the Conflict Between Associative Overdominance and Background Selection

Science.gov (United States)

Zhao, Lei; Charlesworth, Brian

2016-01-01

In small populations, genetic linkage between a polymorphic neutral locus and loci subject to selection, either against partially recessive mutations or in favor of heterozygotes, may result in an apparent selective advantage to heterozygotes at the neutral locus (associative overdominance) and a retardation of the rate of loss of variability by genetic drift at this locus. In large populations, selection against deleterious mutations has previously been shown to reduce variability at linked neutral loci (background selection). We describe analytical, numerical, and simulation studies that shed light on the conditions under which retardation vs. acceleration of loss of variability occurs at a neutral locus linked to a locus under selection. We consider a finite, randomly mating population initiated from an infinite population in equilibrium at a locus under selection. With mutation and selection, retardation occurs only when S, the product of twice the effective population size and the selection coefficient, is of order 1. With S >> 1, background selection always causes an acceleration of loss of variability. Apparent heterozygote advantage at the neutral locus is, however, always observed when mutations are partially recessive, even if there is an accelerated rate of loss of variability. With heterozygote advantage at the selected locus, loss of variability is nearly always retarded. The results shed light on experiments on the loss of variability at marker loci in laboratory populations and on the results of computer simulations of the effects of multiple selected loci on neutral variability. PMID:27182952

On generalized operator quasi-equilibrium problems

Science.gov (United States)

Kum, Sangho; Kim, Won Kyu

2008-09-01

In this paper, we will introduce the generalized operator equilibrium problem and generalized operator quasi-equilibrium problem which generalize the operator equilibrium problem due to Kazmi and Raouf [K.R. Kazmi, A. Raouf, A class of operator equilibrium problems, J. Math. Anal. Appl. 308 (2005) 554-564] into multi-valued and quasi-equilibrium problems. Using a Fan-Browder type fixed point theorem in [S. Park, Foundations of the KKM theory via coincidences of composites of upper semicontinuous maps, J. Korean Math. Soc. 31 (1994) 493-519] and an existence theorem of equilibrium for 1-person game in [X.-P. Ding, W.K. Kim, K.-K. Tan, Equilibria of non-compact generalized games with L*-majorized preferences, J. Math. Anal. Appl. 164 (1992) 508-517] as basic tools, we prove new existence theorems on generalized operator equilibrium problem and generalized operator quasi-equilibrium problem which includes operator equilibrium problems.

Equilibrium and out-of-equilibrium thermodynamics in supercooled liquids and glasses

International Nuclear Information System (INIS)

Mossa, S; Nave, E La; Tartaglia, P; Sciortino, F

2003-01-01

We review the inherent structure thermodynamical formalism and the formulation of an equation of state (EOS) for liquids in equilibrium based on the (volume) derivatives of the statistical properties of the potential energy surface. We also show that, under the hypothesis that during ageing the system explores states associated with equilibrium configurations, it is possible to generalize the proposed EOS to out-of-equilibrium (OOE) conditions. The proposed formulation is based on the introduction of one additional parameter which, in the chosen thermodynamic formalism, can be chosen as the local minimum where the slowly relaxing OOE liquid is trapped

Fall Back Equilibrium

NARCIS (Netherlands)

Kleppe, J.; Borm, P.E.M.; Hendrickx, R.L.P.

2008-01-01

Fall back equilibrium is a refinement of the Nash equilibrium concept. In the underly- ing thought experiment each player faces the possibility that, after all players decided on their action, his chosen action turns out to be blocked. Therefore, each player has to decide beforehand on a back-up

Multi-period equilibrium/near-equilibrium in electricity markets based on locational marginal prices

Science.gov (United States)

Garcia Bertrand, Raquel

In this dissertation we propose an equilibrium procedure that coordinates the point of view of every market agent resulting in an equilibrium that simultaneously maximizes the independent objective of every market agent and satisfies network constraints. Therefore, the activities of the generating companies, consumers and an independent system operator are modeled: (1) The generating companies seek to maximize profits by specifying hourly step functions of productions and minimum selling prices, and bounds on productions. (2) The goals of the consumers are to maximize their economic utilities by specifying hourly step functions of demands and maximum buying prices, and bounds on demands. (3) The independent system operator then clears the market taking into account consistency conditions as well as capacity and line losses so as to achieve maximum social welfare. Then, we approach this equilibrium problem using complementarity theory in order to have the capability of imposing constraints on dual variables, i.e., on prices, such as minimum profit conditions for the generating units or maximum cost conditions for the consumers. In this way, given the form of the individual optimization problems, the Karush-Kuhn-Tucker conditions for the generating companies, the consumers and the independent system operator are both necessary and sufficient. The simultaneous solution to all these conditions constitutes a mixed linear complementarity problem. We include minimum profit constraints imposed by the units in the market equilibrium model. These constraints are added as additional constraints to the equivalent quadratic programming problem of the mixed linear complementarity problem previously described. For the sake of clarity, the proposed equilibrium or near-equilibrium is first developed for the particular case considering only one time period. Afterwards, we consider an equilibrium or near-equilibrium applied to a multi-period framework. This model embodies binary

A numerical evaluation of prediction accuracy of CO2 absorber model for various reaction rate coefficients

Directory of Open Access Journals (Sweden)

Shim S.M.

2012-01-01

Full Text Available The performance of the CO2 absorber column using mono-ethanolamine (MEA solution as chemical solvent are predicted by a One-Dimensional (1-D rate based model in the present study. 1-D Mass and heat balance equations of vapor and liquid phase are coupled with interfacial mass transfer model and vapor-liquid equilibrium model. The two-film theory is used to estimate the mass transfer between the vapor and liquid film. Chemical reactions in MEA-CO2-H2O system are considered to predict the equilibrium pressure of CO2 in the MEA solution. The mathematical and reaction kinetics models used in this work are calculated by using in-house code. The numerical results are validated in the comparison of simulation results with experimental and simulation data given in the literature. The performance of CO2 absorber column is evaluated by the 1-D rate based model using various reaction rate coefficients suggested by various researchers. When the rate of liquid to gas mass flow rate is about 8.3, 6.6, 4.5 and 3.1, the error of CO2 loading and the CO2 removal efficiency using the reaction rate coefficients of Aboudheir et al. is within about 4.9 % and 5.2 %, respectively. Therefore, the reaction rate coefficient suggested by Aboudheir et al. among the various reaction rate coefficients used in this study is appropriate to predict the performance of CO2 absorber column using MEA solution. [Acknowledgement. This research was supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF, funded by the Ministry of Education, Science and Technology (2011-0017220].

Investigation of chemical equilibrium kinetics by the electromigration method

International Nuclear Information System (INIS)

Bozhikov, G.A.; Ivanov, P.I.; Maslov, O.D.; Dmitriev, S.N.; Bontchev, G.D.; Milanov, M.V.

2003-01-01

The measurement of the chemical reaction rates for complex formation as well as hydrolysis type reactions by the method of horizontal zone electrophoresis is outlined. The correlation between chemical equilibrium kinetics and electrodiffusion processes in a constant d.c. electric field is described. In model electromigration experiments the reaction rate constant of the formation a complex by Hf(IV) and diethylenetriaminepentaacetic acid (DTPA) is determined. The electrophoretic mobility, diffusion coefficient and stability constant of the [HfDTPA] - complex are calculated, taking into account experimental electrophoretic data obtained at 298.15±0.05 K and constant ionic strength. No-carrier-added 175 Hf radionuclide was used in electromigration experiments at concentrations of 10 -10 -10 -11 M. (orig.)

Non-equilibrium phase transitions

CERN Document Server

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.

Control of tokamak plasma current and equilibrium with hybrid poloidal field coils

International Nuclear Information System (INIS)

Shimada, Ryuichi

1982-01-01

A control method with hybrid poloidal field system is considered, which comprehensively implements the control of plasma equilibrium and plasma current, those have been treated independently in Tokamak divices. Tokamak equilibrium requires the condition that the magnetic flux function value on plasma surface must be constant. From this, the current to be supplied to each coil is determined. Therefore, each coil current is the resultant of the component related to plasma current excitation and the component required for holding equilibrium. Here, it is intended to show a method by which the current to be supplied to each coil can easily be calculated by the introduction of hybrid control matrix. The text first considers the equilibrium of axi-symmetrical plasma and the equilibrium magnetic field outside plasma, next describes the determination of current using the above hybrid control matrix, and indicates an example of controlling Tokamak plasma current and equilibrium by the hybrid poloidal field coils. It also shows that the excitation of plasma current and the maintenance of plasma equilibrium can basically be available with a single power supply by the appropriate selection of the number of turns of each coil. These considerations determine the basic system configuration as well as decrease the installed capacity of power source for the poloidal field of a Tokamak fusion reactor. Finally, the actual configuration of the power source for hybrid poloidal field coils is shown for the above system. (Wakatsuki, Y.)

Influence of collective excitations on pre-equilibrium and equilibrium processes

International Nuclear Information System (INIS)

Ignatyuk, A.V.; Lunev, V.P.

1990-01-01

The influence of the collective states excitations on equilibrium and preequilibrium processes in reaction is discussed. It is shown that for a consistent description of the contribution of preequilibrium and equilibrium compound processes collective states should be taken into account in the level density calculations. The microscopic and phenomenological approaches for the level density calculations are discussed. 13 refs.; 8 figs

Systematic Constraint Selection Strategy for Rate-Controlled Constrained-Equilibrium Modeling of Complex Nonequilibrium Chemical Kinetics

Science.gov (United States)

Beretta, Gian Paolo; Rivadossi, Luca; Janbozorgi, Mohammad

2018-04-01

Rate-Controlled Constrained-Equilibrium (RCCE) modeling of complex chemical kinetics provides acceptable accuracies with much fewer differential equations than for the fully Detailed Kinetic Model (DKM). Since its introduction by James C. Keck, a drawback of the RCCE scheme has been the absence of an automatable, systematic procedure to identify the constraints that most effectively warrant a desired level of approximation for a given range of initial, boundary, and thermodynamic conditions. An optimal constraint identification has been recently proposed. Given a DKM with S species, E elements, and R reactions, the procedure starts by running a probe DKM simulation to compute an S-vector that we call overall degree of disequilibrium (ODoD) because its scalar product with the S-vector formed by the stoichiometric coefficients of any reaction yields its degree of disequilibrium (DoD). The ODoD vector evolves in the same (S-E)-dimensional stoichiometric subspace spanned by the R stoichiometric S-vectors. Next we construct the rank-(S-E) matrix of ODoD traces obtained from the probe DKM numerical simulation and compute its singular value decomposition (SVD). By retaining only the first C largest singular values of the SVD and setting to zero all the others we obtain the best rank-C approximation of the matrix of ODoD traces whereby its columns span a C-dimensional subspace of the stoichiometric subspace. This in turn yields the best approximation of the evolution of the ODoD vector in terms of only C parameters that we call the constraint potentials. The resulting order-C RCCE approximate model reduces the number of independent differential equations related to species, mass, and energy balances from S+2 to C+E+2, with substantial computational savings when C ≪ S-E.

Evaluation of distribution patterns and decision of distribution coefficients of trace elements in high-purity aluminium by INAA

International Nuclear Information System (INIS)

Hayakawa, Yasuhiro; Suzuki, Shogo; Hirai, Shoji

1986-01-01

Recently, a high-purity aluminium has been used in semi-coductor device, so on. It was required that trace impurities should be reduced and that its content should be quantitatively evaluated. In this study, distribution patterns of many trace impurities in 99.999 % aluminium ingots, which was purified using a normal freezing method, were evaluated by an INAA. The effective distribution coefficient k for each detected elements was calculated using a theoretical distribution equation in the normal freezing method. As a result, the elements of k 1 was Hf. Especially, La, Sm, U and Th could be effectively purified, but Sc and Hf could be scarcely purified. Further more, it was found that the slower freezing gave the effective distribution coefficient close to the equilibrium distribution coefficient, and that the effective distribution coefficient became smaller with the larger atomic radius. (author)

Are the Concepts of Dynamic Equilibrium and the Thermodynamic Criteria for Spontaneity, Nonspontaneity, and Equilibrium Compatible?

Science.gov (United States)

Silverberg, Lee J.; Raff, Lionel M.

2015-01-01

Thermodynamic spontaneity-equilibrium criteria require that in a single-reaction system, reactions in either the forward or reverse direction at equilibrium be nonspontaneous. Conversely, the concept of dynamic equilibrium holds that forward and reverse reactions both occur at equal rates at equilibrium to the extent allowed by kinetic…

Implementing an Equilibrium Law Teaching Sequence for Secondary School Students to Learn Chemical Equilibrium

Science.gov (United States)

Ghirardi, Marco; Marchetti, Fabio; Pettinari, Claudio; Regis, Alberto; Roletto, Ezio

2015-01-01

A didactic sequence is proposed for the teaching of chemical equilibrium law. In this approach, we have avoided the kinetic derivation and the thermodynamic justification of the equilibrium constant. The equilibrium constant expression is established empirically by a trial-and-error approach. Additionally, students learn to use the criterion of…

On equilibrium real exchange rates in euro area: Special focus on behavioral equilibrium exchange rates in Ireland and Greece

OpenAIRE

Klára Plecitá; Luboš Střelec

2012-01-01

This paper focuses on the intra-euro-area imbalances. Therefore the first aim of this paper is to identify euro-area countries exhibiting macroeconomic imbalances. The subsequent aim is to estimate equilibrium real exchange rates for these countries and to compute their degrees of real exchange rate misalignment. The intra-area balance is assessed using the Cluster Analysis and the Principle Component Analysis; on this basis Greece and Ireland are selected as the two euro-area countries with ...

Transition from equilibrium ignition to non-equilibrium burn for ICF capsules surrounded by a high-Z pusher

International Nuclear Information System (INIS)

Li, Ji W.; Chang, Lei; Li, Yun S.; Li, Jing H.

2011-01-01

For the ICF capsule surrounded by a high-Z pusher which traps the radiation and confines the hot fuel, the fuel will first be ignited in thermal equilibrium with radiation at a much lower temperature than hot-spot ignition, which is also the low temperature ignition. Because of the lower areal density for ICF capsules, the equilibrium ignition must be developed into a non-equilibrium burn to shorten the reaction time and lower the drive energy. In this paper, the transition from the equilibrium ignition to non-equilibrium burn is discussed and the energy deposited by α particles required for the equilibrium ignition and non-equilibrium burn to occur is estimated.

The efficiency of driving chemical reactions by a physical non-equilibrium is kinetically controlled.

Science.gov (United States)

Göppel, Tobias; Palyulin, Vladimir V; Gerland, Ulrich

2016-07-27

An out-of-equilibrium physical environment can drive chemical reactions into thermodynamically unfavorable regimes. Under prebiotic conditions such a coupling between physical and chemical non-equilibria may have enabled the spontaneous emergence of primitive evolutionary processes. Here, we study the coupling efficiency within a theoretical model that is inspired by recent laboratory experiments, but focuses on generic effects arising whenever reactant and product molecules have different transport coefficients in a flow-through system. In our model, the physical non-equilibrium is represented by a drift-diffusion process, which is a valid coarse-grained description for the interplay between thermophoresis and convection, as well as for many other molecular transport processes. As a simple chemical reaction, we consider a reversible dimerization process, which is coupled to the transport process by different drift velocities for monomers and dimers. Within this minimal model, the coupling efficiency between the non-equilibrium transport process and the chemical reaction can be analyzed in all parameter regimes. The analysis shows that the efficiency depends strongly on the Damköhler number, a parameter that measures the relative timescales associated with the transport and reaction kinetics. Our model and results will be useful for a better understanding of the conditions for which non-equilibrium environments can provide a significant driving force for chemical reactions in a prebiotic setting.

A novel method for the determination of adsorption partition coefficients of minor gases in a shale sample by headspace gas chromatography.

Science.gov (United States)

Zhang, Chun-Yun; Hu, Hui-Chao; Chai, Xin-Sheng; Pan, Lei; Xiao, Xian-Ming

2013-10-04

A novel method has been developed for the determination of adsorption partition coefficient (Kd) of minor gases in shale. The method uses samples of two different sizes (masses) of the same material, from which the partition coefficient of the gas can be determined from two independent headspace gas chromatographic (HS-GC) measurements. The equilibrium for the model gas (ethane) was achieved in 5h at 120°C. The method also involves establishing an equation based on the Kd at higher equilibrium temperature, from which the Kd at lower temperature can be calculated. Although the HS-GC method requires some time and effort, it is simpler and quicker than the isothermal adsorption method that is in widespread use today. As a result, the method is simple and practical and can be a valuable tool for shale gas-related research and applications. Copyright © 2013 Elsevier B.V. All rights reserved.

Fractionation of lemon essential oil by solvent extraction: Phase equilibrium for model systems at T = 298.2 K

International Nuclear Information System (INIS)

Koshima, Cristina C.; Capellini, Maria C.; Geremias, Ivana M.; Aracava, Keila K.; Gonçalves, Cintia B.; Rodrigues, Christianne E.C.

2012-01-01

Highlights: ► Deterpenation of lemon oil by solvent extraction using hydrous ethanol. ► Limonene, γ-terpinene, β-pinene, and citral were used to simulate the oil. ► Citral shows a higher distribution coefficient than the hydrocarbons. ► Terpenic hydrocarbons exhibit very similar phase separation behaviour. ► NRTL and UNIQUAC models provided a good description of the phase equilibrium. - Abstract: The fractioning of lemon essential oil can be performed by liquid–liquid extraction using hydrous ethanol as a solvent. A quaternary mixture composed of limonene, γ-terpinene, β-pinene, and citral was used to simulate lemon essential oil. In this paper, we present (liquid + liquid) equilibrium data that were experimentally determined for systems containing essential oil compounds, ethanol, and water at T = 298.2 K. The experimental data were correlated using the NRTL and UNIQUAC models, and the mean deviations between calculated and experimental data were less than 0.0053 in all systems, indicating the accuracy of these molecular models in describing our systems. The results show that as the water content in the solvent phase increased, the values of the distribution coefficients decreased, regardless of the type of compound studied. However, the oxygenated compound always showed the highest distribution coefficient among the components of the essential oil, thus making deterpenation of the lemon essential oil a feasible process.

Examples of equilibrium and non-equilibrium behavior in evolutionary systems

Science.gov (United States)

Soulier, Arne

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

A model for non-equilibrium, non-homogeneous two-phase critical flow

International Nuclear Information System (INIS)

Bassel, Wageeh Sidrak; Ting, Daniel Kao Sun

1999-01-01

Critical two phase flow is a very important phenomena in nuclear reactor technology for the analysis of loss of coolant accident. Several recent papers, Lee and Shrock (1990), Dagan (1993) and Downar (1996) , among others, treat the phenomena using complex models which require heuristic parameters such as relaxation constants or interfacial transfer models. In this paper a mathematical model for one dimensional non equilibrium and non homogeneous two phase flow in constant area duct is developed. The model is constituted of three conservation equations type mass ,momentum and energy. Two important variables are defined in the model: equilibrium constant in the energy equation and the impulse function in the momentum equation. In the energy equation, the enthalpy of the liquid phase is determined by a linear interpolation function between the liquid phase enthalpy at inlet condition and the saturated liquid enthalpy at local pressure. The interpolation coefficient is the equilibrium constant. The momentum equation is expressed in terms of the impulse function. It is considered that there is slip between the liquid and vapor phases, the liquid phase is in metastable state and the vapor phase is in saturated stable state. The model is not heuristic in nature and does not require complex interface transfer models. It is proved numerically that for the critical condition the partial derivative of two phase pressure drop with respect to the local pressure or to phase velocity must be zero.This criteria is demonstrated by numerical examples. The experimental work of Fauske (1962) and Jeandey (1982) were analyzed resulting in estimated numerical values for important parameters like slip ratio, equilibrium constant and two phase frictional drop. (author)

Vapor-liquid equilibrium of the Mg(NO3)2-HNO3-H2O system

International Nuclear Information System (INIS)

Thompson, B.E.; Derby, J.J.; Stalzer, E.H.

1983-06-01

The vapor-liquid equilibrium of the Mg(NO 3 ) 2 -HNO 3 -H 2 O system in concentrations of 0 to 70 wt % Mg(NO 3 ) 2 and 0 to 75 wt % HNO 3 at atmospheric pressure was correlated by two approaches. One was based on a dissociation equilibrium expression in which the activities of the reacting species (HNO 3 , NO 3 - , and H + ) were approximated with mole fractions. The activity coefficients of the undissociated HNO 3 and H 2 O were correlated as functions of the concentrations of magnesium nitrate and nitric acid by second-order polynomials. The average absolute difference between predicted and experimental values was 8% for the mole fraction of acid in the vapor and 8 0 K for the bubble-point temperature. The second approach was to correlate the mean ionic rational activity coefficient of water with a form of the excess Gibbs energy composed of two terms. One term, a function of the ionic strength, accounts for the coulombic (ionic) interactions; the other term accounts for the non-coulombic (molecular) interactions. The average absolute difference between predicted and experimental values was 9% for the mole fraction of acid in the vapor, and 10 0 K for the bubble-point temperature

Equilibrium models and variational inequalities

CERN Document Server

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...

Estimation of Partition Coefficients of Benzene, Toluene, Ethylbenzene, and ρ-Xylene by Consecutive Extraction with Solid Phase Microextraction

International Nuclear Information System (INIS)

Eom, In Yong

2011-01-01

The results show that the partition coefficients of the BTEX compound can be estimated using the SPME method under the consecutive extraction mode. The proposed technique is much simpler than previously reported methods. Its novelty is that it eliminated the calibration step in the GC/FID, i. e., liquid injection method. The use of the autosampler for the SPME fiber can facilitate the adoption of consecutive extractions; thus, it allows estimation of the partition coefficients of various analytes. Recently, GC/MS has increasingly been used in analytical laboratories; this may facilitate the identification of an unknown analyte as well as the computation of the corresponding partition coefficients with the proposed method. It is very important to use partition coefficients of organic pollutants to predict their fate in the environment. A liquid-liquid extraction technique was used to determine the partition coefficients of organic compounds between water and organic solvent. The concentration of the target compounds must be determined after equilibrium is established between the two phases. The partition coefficients can be estimated using the capacity factors of HPLC and GC

Temperature and void reactivity coefficient calculations for the high flux isotope reactor safety analysis report

International Nuclear Information System (INIS)

Engle, W.W. Jr.; Williams, L.R.

1994-07-01

This report provides documentation of a series of calculations performed in 1991 in order to provide input for the High Flux Isotope Reactor Safety Analysis Report. In particular, temperature and void reactivity coefficients were calculated for beginning-of-life, end-of-life, and xenon equilibrium (29 h) conditions. Much of the data used to prepare the computer models for these calculations was derived from the original HFIR nuclear design study

Selection of distribution coefficients for contaminant fate and transport calculations: Strontium as a case study

International Nuclear Information System (INIS)

Kaplan, D.I.; Krupka, K.M.; Serne, R.J.

1997-01-01

As part of an ongoing project funded by a cooperative effort involving the Office of Radiation and Indoor Air (ORIA) of the U.S. Environmental Protection Agency (EPA), the Office of Environmental Restoration (EM-40) of the Department of Energy (DOE), and the Nuclear Regulatory Agency (NRC), distribution coefficient (K d ) values are being compiled from the literature to develop provisional tables for cadmium, cesium, chromium, lead, plutonium, strontium, thorium, and uranium. The tables are organized according to important aqueous- and solid-phase parameters affecting the sorption of these contaminants. These parameters, which vary with contaminant, include pH and redox conditions; cation exchange capacity (CEC); presence of iron-oxide, aluminum-oxide, clay, and mica minerals; organic matter content; and solution concentrations of contaminants, competing ions, and complexing ligands. Sorption information compiled for strontium is used to illustrate our approach. The strontium data show how selected geochemical parameters (i.e., CEC, pH, and clay content) affect Strontium K d values and the selection of open-quote default close-quote K d values needed for modeling contaminant transport and risks at sites for which site specific data are lacking. Results of our evaluation may be used by site management and technical staff to assess contaminant fate, migration, and risk calculations in support of site remediation and waste management decisions

Deviations from thermal equilibrium in plasmas

International Nuclear Information System (INIS)

Burm, K.T.A.L.

2004-01-01

A plasma system in local thermal equilibrium can usually be described with only two parameters. To describe deviations from equilibrium two extra parameters are needed. However, it will be shown that deviations from temperature equilibrium and deviations from Saha equilibrium depend on one another. As a result, non-equilibrium plasmas can be described with three parameters. This reduction in parameter space will ease the plasma describing effort enormously

Analysis of internal conversion coefficients

International Nuclear Information System (INIS)

Coursol, N.; Gorozhankin, V.M.; Yakushev, E.A.; Briancon, C.; Vylov, Ts.

2000-01-01

An extensive database has been assembled that contains the three most widely used sets of calculated internal conversion coefficients (ICC): [Hager R.S., Seltzer E.C., 1968. Internal conversion tables. K-, L-, M-shell Conversion coefficients for Z=30 to Z=103, Nucl. Data Tables A4, 1-237; Band I.M., Trzhaskovskaya M.B., 1978. Tables of gamma-ray internal conversion coefficients for the K-, L- and M-shells, 10≤Z≤104, Special Report of Leningrad Nuclear Physics Institute; Roesel F., Fries H.M., Alder K., Pauli H.C., 1978. Internal conversion coefficients for all atomic shells, At. Data Nucl. Data Tables 21, 91-289] and also includes new Dirac-Fock calculations [Band I.M. and Trzhaskovskaya M.B., 1993. Internal conversion coefficients for low-energy nuclear transitions, At. Data Nucl. Data Tables 55, 43-61]. This database is linked to a computer program to plot ICCs and their combinations (sums and ratios) as a function of Z and energy, as well as relative deviations of ICC or their combinations for any pair of tabulated data. Examples of these analyses are presented for the K-shell and total ICCs of the gamma-ray standards [Hansen H.H., 1985. Evaluation of K-shell and total internal conversion coefficients for some selected nuclear transitions, Eur. Appl. Res. Rept. Nucl. Sci. Tech. 11.6 (4) 777-816] and for the K-shell and total ICCs of high multipolarity transitions (total, K-, L-, M-shells of E3 and M3 and K-shell of M4). Experimental data sets are also compared with the theoretical values of these specific calculations

SOLGASMIX-PV, Chemical System Equilibrium of Gaseous and Condensed Phase Mixtures

International Nuclear Information System (INIS)

Besmann, T.M.

1986-01-01

1 - Description of program or function: SOLGASMIX-PV, which is based on the earlier SOLGAS and SOLGASMIX codes, calculates equilibrium relationships in complex chemical systems. Chemical equilibrium calculations involve finding the system composition, within certain constraints, which contains the minimum free energy. The constraints are the preservation of the masses of each element present and either constant pressure or volume. SOLGASMIX-PV can calculate equilibria in systems containing a gaseous phase, condensed phase solutions, and condensed phases of invariant and variable stoichiometry. Either a constant total gas volume or a constant total pressure can be assumed. Unit activities for condensed phases and ideality for solutions are assumed, although nonideal systems can be handled provided activity coefficient relationships are available. 2 - Restrictions on the complexity of the problem: The program is designed to handle a maximum of 20 elements, 99 substances, and 10 mixtures, where the gas phase is considered a mixture. Each substance is either a gas or condensed phase species, or a member of a condensed phase mixture

Determination of photon detector coefficient in neutron flux study

International Nuclear Information System (INIS)

Jedol Dayou; Azali Muhammad; Abd Aziz Mohamed; Abdul Razak Daud; Elias Saniman

1995-01-01

The efficiency of photon detector which is normally used in neutron flux measurement has been studied. The data obtain have been plotted using mathematical models in the form of reciprocal, exponential and semilog equation and subsequently efficiency coefficient of the detector has been determined. Beside that, energy quadratic equation model has also been used. It has been found that equation model selection is very important in the detector efficiency coefficient determination. In the case of energy quadratic equation, it has been found that the selection of energy set influenced the result. It can be concluded that energy quadratic equation is the best model in the neutron flux determination

Emerging investigator series: development and application of polymeric electrospun nanofiber mats as equilibrium-passive sampler media for organic compounds.

Science.gov (United States)

Qian, Jiajie; Jennings, Brandon; Cwiertny, David M; Martinez, Andres

2017-11-15

We fabricated a suite of polymeric electrospun nanofiber mats (ENMs) and investigated their performance as next-generation passive sampler media for environmental monitoring of organic compounds. Electrospinning of common polymers [e.g., polyacrylonitrile (PAN), polymethyl methacrylate (PMMA), and polystyrene (PS), among others] yielded ENMs with reproducible control of nanofiber diameters (from 50 to 340 nm). The ENM performance was investigated initially with model hydrophilic (aniline and nitrobenzene) and hydrophobic (selected PCB congeners and dioxin) compounds, generally revealing fast chemical uptake into all of these ENMs, which was well described by a one compartment, first-order kinetic model. Typical times to reach 90% equilibrium (t 90% ) were ≤7 days under mixing conditions for all the ENMs and equilibrium timescales suggest that ENMs may be used in the field as an equilibrium-passive sampler, at least for our model compounds. Equilibrium partitioning coefficients (K ENM-W , L kg -1 ) averaged 2 and 4.7 log units for the hydrophilic and hydrophobic analytes, respectively. PAN, PMMA and PS were prioritized for additional studies because they exhibited not only the greatest capacity for simultaneous uptake of the entire model suite (log K ENM-W ∼1.5-6.2), but also fast uptake. For these optimized ENMs, the rates of uptake into PAN and PMMA were limited by aqueous phase diffusion to the nanofiber surface, and the rate-determining step for PS was analyte specific. Sorption isotherms also revealed that the environmental application of these optimized ENMs would occur within the linear uptake regime. We examined the ENM performance for the measurement of pore water concentrations from spiked soil and freshwater sediments. Soil and sediment studies not only yielded reproducible pore water concentrations and comparable values to other passive sampler materials, but also provided practical insights into ENM stability and fouling in such systems

LP Well-Posedness for Bilevel Vector Equilibrium and Optimization Problems with Equilibrium Constraints

OpenAIRE

Khanh, Phan Quoc; Plubtieng, Somyot; Sombut, Kamonrat

2014-01-01

The purpose of this paper is introduce several types of Levitin-Polyak well-posedness for bilevel vector equilibrium and optimization problems with equilibrium constraints. Base on criterion and characterizations for these types of Levitin-Polyak well-posedness we argue on diameters and Kuratowski’s, Hausdorff’s, or Istrǎtescus measures of noncompactness of approximate solution sets under suitable conditions, and we prove the Levitin-Polyak well-posedness for bilevel vector equilibrium and op...

Photographic guidance for selecting flow resistance coefficients in high-gradient channels

Science.gov (United States)

Steven E. Yochum; Francesco Comiti; Ellen Wohl; Gabrielle C. L. David; Luca Mao

2014-01-01

Photographic guidance is presented to assist with the estimation of Manning’s n and Darcy-Weisbach f in high-gradient plane-bed, step-pool, and cascade channels. Reaches both with and without instream wood are included. These coefficients are necessary for the estimation of reachaverage velocity, energy loss, and...

Co-solvent effects on reaction rate and reaction equilibrium of an enzymatic peptide hydrolysis.

Science.gov (United States)

Wangler, A; Canales, R; Held, C; Luong, T Q; Winter, R; Zaitsau, D H; Verevkin, S P; Sadowski, G

2018-04-25

This work presents an approach that expresses the Michaelis constant KaM and the equilibrium constant Kth of an enzymatic peptide hydrolysis based on thermodynamic activities instead of concentrations. This provides KaM and Kth values that are independent of any co-solvent. To this end, the hydrolysis reaction of N-succinyl-l-phenylalanine-p-nitroanilide catalysed by the enzyme α-chymotrypsin was studied in pure buffer and in the presence of the co-solvents dimethyl sulfoxide, trimethylamine-N-oxide, urea, and two salts. A strong influence of the co-solvents on the measured Michaelis constant (KM) and equilibrium constant (Kx) was observed, which was found to be caused by molecular interactions expressed as activity coefficients. Substrate and product activity coefficients were used to calculate the activity-based values KaM and Kth for the co-solvent free reaction. Based on these constants, the co-solvent effect on KM and Kx was predicted in almost quantitative agreement with the experimental data. The approach presented here does not only reveal the importance of understanding the thermodynamic non-ideality of reactions taking place in biological solutions and in many technological applications, it also provides a framework for interpreting and quantifying the multifaceted co-solvent effects on enzyme-catalysed reactions that are known and have been observed experimentally for a long time.

Quasi-equilibrium analysis of the ion-pair mediated membrane transport of low-permeability drugs.

Science.gov (United States)

Miller, Jonathan M; Dahan, Arik; Gupta, Deepak; Varghese, Sheeba; Amidon, Gordon L

2009-07-01

The aim of this research was to gain a mechanistic understanding of ion-pair mediated membrane transport of low-permeability drugs. Quasi-equilibrium mass transport analyses were developed to describe the ion-pair mediated octanol-buffer partitioning and hydrophobic membrane permeation of the model basic drug phenformin. Three lipophilic counterions were employed: p-toluenesulfonic acid, 2-naphthalenesulfonic acid, and 1-hydroxy-2-naphthoic acid (HNAP). Association constants and intrinsic octanol-buffer partition coefficients (Log P(AB)) of the ion-pairs were obtained by fitting a transport model to double reciprocal plots of apparent octanol-buffer distribution coefficients versus counterion concentration. All three counterions enhanced the lipophilicity of phenformin, with HNAP providing the greatest increase in Log P(AB), 3.7 units over phenformin alone. HNAP also enhanced the apparent membrane permeability of phenformin, 27-fold in the PAMPA model, and 4.9-fold across Caco-2 cell monolayers. As predicted from a quasi-equilibrium analysis of ion-pair mediated membrane transport, an order of magnitude increase in phenformin flux was observed per log increase in counterion concentration, such that log-log plots of phenformin flux versus HNAP concentration gave linear relationships. These results provide increased understanding of the underlying mechanisms of ion-pair mediated membrane transport, emphasizing the potential of this approach to enable oral delivery of low-permeability drugs.

Effect of 60Co γ-rays irradiation on equilibrium moisture content of rice

International Nuclear Information System (INIS)

Yu Yong; Wang Jun; Jin Shuifeng; Teng Bin

2008-01-01

Experiments were carried out to study the effect of irradiation on the EMC (equilibrium moisture content) of rice. Irradiation dose was included in three widely used models for EMC, the parameters in models based on the experimental data, and correlation coefficient, mean relative error and standard error of moisture were studied for the better model. Experimental results show that gamma irradiation dose affects the values of EMC of grain at the same relative humidity and temperature of ambient. Values of the EMC decreased with increass of γ-rays irradiation dose during both adsorption and desorption process. Based on the correlation coefficient, mean relative error and standard error of moisture, the modified Chung-Pfost equation and the modified Henderson equation were found to fit the desorption and adsorption isotherms for rough rice grain in the range of experimental conditions. (authors)

Accelerating Multiagent Reinforcement Learning by Equilibrium Transfer.

Science.gov (United States)

Hu, Yujing; Gao, Yang; An, Bo

2015-07-01

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

Equilibrium studies of helical axis stellarators

International Nuclear Information System (INIS)

Hender, T.C.; Carreras, B.A.; Garcia, L.; Harris, J.H.; Rome, J.A.; Cantrell, J.L.; Lynch, V.E.

1984-01-01

The equilibrium properties of helical axis stellarators are studied with a 3-D equilibrium code and with an average method (2-D). The helical axis ATF is shown to have a toroidally dominated equilibrium shift and good equilibria up to at least 10% peak beta. Low aspect ratio heliacs, with relatively large toroidal shifts, are shown to have low equilibrium beta limits (approx. 5%). Increasing the aspect ratio and number of field periods proportionally is found to improve the equilibrium beta limit. Alternatively, increasing the number of field periods at fixed aspect ratio which raises and lowers the toroidal shift improves the equilibrium beta limit

The possibility of determining the activity coefficients of individual ions from acid-base titration data

Science.gov (United States)

Jano, I.; Hardcastle, J. E.

1998-07-01

A method is described for obtaining the activity coefficients of individual ions from experimental titration data. For this purpose, a general polyprotic acid-base-titration-curve equation is derived. The equation allows obtaining the dissociation equilibrium constants of the acid and the ratio of the activity coefficient of each ion to the activity coefficient of the undissociated acid directly from the titration data. Results obtained are compared with coefficients calculated using Debye-Hückel equation. A general equation relating the ionic strength to the pH of the titration medium is also established. Une méthode pour l'obtention des coefficients d'activité des ions individuels à partir des données expérimentales de titrage est établie. À ce but, une équation générale est dérivée pour représenter la courbe de titrage d'un acide avec une base. Cette équation permet d'obtenir les constants d'équilibre de dissociation de l'acide et le rapport de coefficient d'activité de chaque ion au coefficient d'activité de l'acide non-dissocié à partir des données de titrage. Les résultats ainsi obtenus sont comparés avec les coefficients calculés à l'aide de l'équation de Debye-Hückel. Une équation liant la force ionique au pH du milieu est établie aussi.

HIGH-PRESSURE VAPOR-LIQUID EQUILIBRIUM DATA FOR BINARY AND TERNARY SYSTEMS FORMED BY SUPERCRITICAL CO2, LIMONENE AND LINALOOL

Directory of Open Access Journals (Sweden)

MELO S. A. B. VIEIRA DE

1999-01-01

Full Text Available The feasibility of deterpenating orange peel oil with supercritical CO2 depends on relevant vapor-liquid equilibrium data because the selectivity of this solvent for limonene and linalool (the two key components of the oil is of crucial importance. The vapor-liquid equilibrium data of the CO2-limonene binary system was measured at 50, 60 and 70oC and pressures up to 10 MPa, and of the CO2-linalool binary system at 50oC and pressures up to 85 bar. These results were compared with published data when available in the literature. The unpublished ternary phase equilibrium of CO2-limonene-linalool was studied at 50oC and up to 9 MPa. Selectivities obtained using these ternary data were compared with those calculated using binary data and indicate that a selective separation of limonene and linalool can be achieved.

Diffusion weighted imaging for differentiating benign from malignant orbital tumors: Diagnostic performance of the apparent diffusion coefficient based on region of interest selection method

Energy Technology Data Exchange (ETDEWEB)

Xu, Xiao Quan; Hu, Hao Hu; Su, Guo Yi; Liu, Hu; Shi, Hai Bin; Wu, Fei Yun [First Affiliated Hospital of Nanjing Medical University, Nanjing (China)

2016-09-15

To evaluate the differences in the apparent diffusion coefficient (ADC) measurements based on three different region of interest (ROI) selection methods, and compare their diagnostic performance in differentiating benign from malignant orbital tumors. Diffusion-weighted imaging data of sixty-four patients with orbital tumors (33 benign and 31 malignant) were retrospectively analyzed. Two readers independently measured the ADC values using three different ROIs selection methods including whole-tumor (WT), single-slice (SS), and reader-defined small sample (RDSS). The differences of ADC values (ADC-ROI{sub WT}, ADC-ROI{sub SS}, and ADC-ROI{sub RDSS}) between benign and malignant group were compared using unpaired t test. Receiver operating characteristic curve was used to determine and compare their diagnostic ability. The ADC measurement time was compared using ANOVA analysis and the measurement reproducibility was assessed using Bland-Altman method and intra-class correlation coefficient (ICC). Malignant group showed significantly lower ADC-ROI{sub WT}, ADC-ROI{sub SS}, and ADC-ROI{sub RDSS} than benign group (all p < 0.05). The areas under the curve showed no significant difference when using ADC-ROI{sub WT}, ADC-ROI{sub SS}, and ADC-ROI{sub RDSS} as differentiating index, respectively (all p > 0.05). The ROI{sub SS} and ROI{sub RDSS} required comparable measurement time (p > 0.05), while significantly shorter than ROI{sub WT} (p < 0.05). The ROI{sub SS} showed the best reproducibility (mean difference ± limits of agreement between two readers were 0.022 [-0.080–0.123] × 10{sup -3} mm{sup 2}/s; ICC, 0.997) among three ROI method. Apparent diffusion coefficient values based on the three different ROI selection methods can help to differentiate benign from malignant orbital tumors. The results of measurement time, reproducibility and diagnostic ability suggest that the ROI{sub SS} method are potentially useful for clinical practice.

Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model

Science.gov (United States)

Diaz-Rodriguez, Sebastian; Bozada, Samantha M.; Phifer, Jeremy R.; Paluch, Andrew S.

2016-11-01

We present blind predictions using the solubility parameter based method MOSCED submitted for the SAMPL5 challenge on calculating cyclohexane/water distribution coefficients at 298 K. Reference data to parameterize MOSCED was generated with knowledge only of chemical structure by performing solvation free energy calculations using electronic structure calculations in the SMD continuum solvent. To maintain simplicity and use only a single method, we approximate the distribution coefficient with the partition coefficient of the neutral species. Over the final SAMPL5 set of 53 compounds, we achieved an average unsigned error of 2.2± 0.2 log units (ranking 15 out of 62 entries), the correlation coefficient ( R) was 0.6± 0.1 (ranking 35), and 72± 6 % of the predictions had the correct sign (ranking 30). While used here to predict cyclohexane/water distribution coefficients at 298 K, MOSCED is broadly applicable, allowing one to predict temperature dependent infinite dilution activity coefficients in any solvent for which parameters exist, and provides a means by which an excess Gibbs free energy model may be parameterized to predict composition dependent phase-equilibrium.

The Equilibrium Rule--A Personal Discovery

Science.gov (United States)

Hewitt, Paul G.

2016-01-01

Examples of equilibrium are evident everywhere and the equilibrium rule provides a reasoned way to view all things, whether in static (balancing rocks, steel beams in building construction) or dynamic (airplanes, bowling balls) equilibrium. Interestingly, the equilibrium rule applies not just to objects at rest but whenever any object or system of…

Diffusion relaxation times of nonequilibrium isolated small bodies and their solid phase ensembles to equilibrium states

Science.gov (United States)

Tovbin, Yu. K.

2017-08-01

The possibility of obtaining analytical estimates in a diffusion approximation of the times needed by nonequilibrium small bodies to relax to their equilibrium states based on knowledge of the mass transfer coefficient is considered. This coefficient is expressed as the product of the self-diffusion coefficient and the thermodynamic factor. A set of equations for the diffusion transport of mixture components is formulated, characteristic scales of the size of microheterogeneous phases are identified, and effective mass transfer coefficients are constructed for them. Allowing for the developed interface of coexisting and immiscible phases along with the porosity of solid phases is discussed. This approach can be applied to the diffusion equalization of concentrations of solid mixture components in many physicochemical systems: the mutual diffusion of components in multicomponent systems (alloys, semiconductors, solid mixtures of inert gases) and the mass transfer of an absorbed mobile component in the voids of a matrix consisting of slow components or a mixed composition of mobile and slow components (e.g., hydrogen in metals, oxygen in oxides, and the transfer of molecules through membranes of different natures, including polymeric).

NdFeB magnets with zero temperature coefficient of induction

International Nuclear Information System (INIS)

Ma, B.M.; Narasimhan, K.S.V.L.; Hurt, J.C.

1986-01-01

Temperature compensation for the induction of NdFeB type magnets has been investigated. A computer assisted alloy selection method was adopted to identify composition of zero temperature coefficient of induction over -50 to 200 0 C. Selected alloys were processed into magnet by the conventional powder metallurgy method. The experimental temperature coefficient on the sintered magnet correlated with the prediction satisfactory. Holmium is an essential ingredient required for temperature compensation of NdFeB magnets. A magnet, (Nd/sub 0.23/Ho/sub 0.64/Dy/sub 0.13/)/sub 15/Fe/sub 79/B/sub 6/ with B/sub r/ of 7,700 Gauss, H/sub c/ of 7,700 Oe, H/sub ci/ of 20,600 Oe, Bh/sub max/ of 14.8 MGOe and temperature coefficient of -0.029% per 0 C over -50 to +150 was obtained

Evaluation of long-range transport potential of selected brominated flame retardants with measured 1-octanol-air partition coefficients

Energy Technology Data Exchange (ETDEWEB)

Lee, Hyun Jeong; Kwon, Jung Hwan [Div. of Environmental Science and Ecological Engineering, Korea University, Seoul (Korea, Republic of)

2016-10-15

Various alternative flame retardants are used in many countries since polybrominated diphenyl ethers (PBDEs) were classified as persistent organic pollutants (POPs). However, difficulties in the evaluation of the long-range transport potential (LRTP) of the alternatives are related to the lack of information on their physicochemical properties, which govern their environmental fates and transport. Based on the simulation of LRTP using OECD P{sub OV} and LRTP Screening Tool, five alternative brominated flame retardants (BFRs) (hexabromobenzene [HBB], 2,3,4,5,6-pentabromotoluene [PBT], 2,3,4,5,6-pentabromoethylbenzene [PBEB], 2-ethylhexyl 2,3,4,5-tetrabromobenzoate [TBB], and 1,2,4,5-tetrabromo-3,6-dimethylbenzene [TBX]), and 3 PBDEs (BDE-28, BDE-47, and BDE-99) were chosen to perform a refined assessment. This was done using an experimentally measured 1-octanol–air partition coefficient (K{sub OA}) for the calculation of the air–water partition coefficient (K{sub AW}) required for the model. The four selected alternative BFRs (HBB, PBT, PBEB, TBX) have K{sub OA} values close to the in silico estimation used in the screening evaluation. On the other hand, the measured K{sub OA} value for TBB was two orders of magnitude lower than the estimated value used in the screening simulation. The refined simulation showed that characteristic travel distance (CTD) and transfer efficiency (TE) for HBB, PBT, PBEB, and TBX were greater than those for BDE-28, whereas CTD and TE for TBB were lower than those for BDE-28. This suggested that TBB has a lower LRTP than BDE-28, considering the refined partition coefficients.

Equilibrium evaporation test of lead-bismuth eutectic and of tellurium in lead-bismuth

International Nuclear Information System (INIS)

Ohno, Shuji; Nishimura, Masahiro; Hamada, Hirotsugu; Miyahara, Shinya; Sasa, Toshinobu; Kurata, Yuji

2005-01-01

A series of equilibrium evaporation experiment was performed to acquire the essential and the fundamental knowledge about the transfer behavior of lead-bismuth eutectic (LBE) and impurity tellurium in LBE from liquid to gas phase. The experiments were conducted using the transpiration method in which saturated vapor in an isothermal evaporation pot was transported by inert carrier gas and collected outside of the pot. The size of the used evaporation pot is 8 cm inner diameter and 15 cm length. The weight of the LBE pool in the pot is about 500 g. The investigated temperature range was 450degC to 750degC. From this experiment and discussion using the data in literature, we have obtained several instructive and useful data on the LBE evaporation behavior such as saturated vapor pressure of LBE, vapor concentration of Pb, Bi and Bi 2 in LBE saturated gas phase, and activity coefficient of Pb in the LBE. The LBE vapor pressure equation is represented as the sum of Pb, Bi and Bi 2 vapor in the temperature range between 550degC and 750degC as logP[Pa]=10.2-10100/T[k]. The gas-liquid equilibrium partition coefficient of tellurium in LBE is in the range of 10 to 100, with no remarkable temperature dependency between 450degC and 750degC. This research was founded by the Ministry of Education, Culture, Sports, Science and Technology (MEXT). (author)

Operator product expansion on the lattice: analytic Wilson coefficients

Science.gov (United States)

Perlt, Holger

2006-12-01

We present first results for Wilson coefficients of operators up to first order in the covariant deriva- tives for the case of Wilson fermions. They are derived from the off-shell Compton scattering amplitude Wµν (a, p, q) of massless quarks with momentum p. The Wilson coefficients are clas- sified according to the transformation of the corresponding operators under the hypercubic group H(4). We give selected examples for a special choice of the momentum transfer q. All Wil- son coefficients are given in closed analytic form and in an expansion in powers of a up to first corrections.

Equilibrium and shot noise in mesoscopic systems

Energy Technology Data Exchange (ETDEWEB)

Martin, T.

1994-10-01

Within the last decade, there has been a resurgence of interest in the study of noise in Mesoscopic devices, both experimentally and theoretically. Noise in solid state devices can have different origins: there is 1/f noise, which is believed to arise from fluctuations in the resistance of the sample due to the motion of impurities. On top of this contribution is a frequency independent component associated with the stochastic nature of electron transport, which will be the focus of this paper. If the sample considered is small enough that dephasing and inelastic effects can be neglected, equilibrium (thermal) and excess noise can be completely described in terms of the elastic scattering properties of the sample. As mentioned above, noise arises as a consequence of random processes governing the transport of electrons. Here, there are two sources of randomness: first, electrons incident on the sample occupy a given energy state with a probability given by the Fermi-Dirac distribution function. Secondly, electrons can be transmitted across the sample or reflected in the same reservoir where they came from with a probability given by the quantum mechanical transmission/reflection coefficients. Equilibrium noise refers to the case where no bias voltage is applied between the leads connected to the sample, where thermal agitation alone allows the electrons close to the Fermi level to tunnel through the sample. In general, equilibrium noise is related to the conductance of the sample via the Johnson-Nyquist formula. In the presence of a bias, in the classical regime, one expects to recover the full shot noise < {Delta}{sup 2}I >= 2I{Delta}{mu} as was observed a long time ago in vacuum diodes. In the Mesoscopic regime, however, excess noise is reduced below the shot noise level. The author introduces a more intuitive picture, where the current passing through the device is a superposition of pulses, or electron wave packets, which can be transmitted or reflected.

Pre-equilibrium nuclear reactions: An introduction to classical and quantum-mechanical models

International Nuclear Information System (INIS)

Koning, A.J.; Akkermans, J.M.

1999-01-01

In studies of light-ion induced nuclear reactions one distinguishes three different mechanisms: direct, compound and pre-equilibrium nuclear reactions. These reaction processes can be subdivided according to time scales or, equivalently, the number of intranuclear collisions taking place before emission. Furthermore, each mechanism preferably excites certain parts of the nuclear level spectrum and is characterized by different types of angular distributions. This presentation includes description of the classical, exciton model, semi-classical models, with some selected results, and quantum mechanical models. A survey of classical versus quantum-mechanical pre-equilibrium reaction theory is presented including practical applications

Measurement of the Radon equilibrium factor in Ottawa dwellings

International Nuclear Information System (INIS)

Rahman, Naureen M.; Tracy, Bliss L.; Chen, Jing; Moir, Deborah

2008-01-01

The degree of radioactive equilibrium between radon and its short-lived radioactive decay products can be expressed as the equilibrium factor 'F'. It is often assumed to be 0.40 for assessing risk. While this is usually a reasonable assumption, there are cases where the equilibrium factor can differ from 0.40 significantly due to various housing and environmental factors. Because the effective dose depends strongly on the F value, it is important for risk assessment to know the normal range of the F factor for settings specific to Canada. For this purpose, measurements were undertaken at several Ottawa homes with a wide range of radon concentrations. The experimental homes were detached houses with a composite structure of brick, concrete blocks and wood. The hourly variation of radon concentration and its decay products concentration were observed employing a portable ionisation chamber (permitting the continuous radon monitoring as well as the determination of selected parameters -- air temperature, pressure and humidity), Lucas type passive scintillation cell and a working level monitor. The calculated F value lay between 0.20 - 0.52. In addition, the diurnal variation of the F value was observed and the indoor environment was monitored. (author)

DIAGNOSIS OF FINANCIAL EQUILIBRIUM

Directory of Open Access Journals (Sweden)

SUCIU GHEORGHE

2013-04-01

Full Text Available The analysis based on the balance sheet tries to identify the state of equilibrium (disequilibrium that exists in a company. The easiest way to determine the state of equilibrium is by looking at the balance sheet and at the information it offers. Because in the balance sheet there are elements that do not reflect their real value, the one established on the market, they must be readjusted, and those elements which are not related to the ordinary operating activities must be eliminated. The diagnosis of financial equilibrium takes into account 2 components: financing sources (ownership equity, loaned, temporarily attracted. An efficient financial equilibrium must respect 2 fundamental requirements: permanent sources represented by ownership equity and loans for more than 1 year should finance permanent needs, and temporary resources should finance the operating cycle.

Equilibrium and Thermodynamic Studies of Anionic Dyes Removal by an Anionic Clay-Layered Double Hydroxide

International Nuclear Information System (INIS)

Kantasamy, N.; Siti Mariam Sumari

2016-01-01

Adsorption isotherm describes the interaction of adsorbates with adsorbent in equilibrium. Equilibrium data was examined using Langmuir and Freundlich isotherm models. Thermodynamic studies were used to evaluate the thermodynamic parameters; heat of enthalpy change (ΔH degree), Gibbs free energy change (ΔG degree) and heat of entropy change (ΔSdegree) in order to gain information regarding the nature of adsorption (exothermic or endothermic). Four reactive dyes of anionic type, Acid Blue 29 (AB29), Reactive Black 5 (RB5), Reactive Orange 16 (RO16) and Reactive Red 120 (RR120) were used to obtain equilibrium isotherms at 25, 35, 45 and 55 degree Celsius. Based on Giles' classification, the isotherm produced were of L2-type, indicating strong dye affinity towards the adsorbent, and with weak competition with the solvent molecules for active adsorption sites. Equilibrium data fitted both Langmuir and Freundlich isotherm models with high correlation coefficient (R"2 > 0.91) indicating the possibility of both homogeneity and heterogeneous nature of adsorption. The negative values of ΔGdegree indicate the adsorption processes were spontaneous and feasible. The negative values of ΔHdegree lie between -20 to -75 kJ/ mol, suggesting these processes were exothermic and physical in nature. The negative values of ΔSdegree are indication of decreased disorder and randomness of spontaneous adsorption of reactive dyes on layered double hydroxide as adsorbent. (author)

Step-wise pulling protocols for non-equilibrium dynamics

Science.gov (United States)

Ngo, Van Anh

ensembles, which can be used to characterize non-equilibrium dynamics. Furthermore, we have applied the stepwise pulling protocols and Jarzynski's Equality to investigate the ion selectivity of potassium channels via molecular dynamics simulations. The mechanism of the potassium ion selectivity has remained poorly understood for over fifty years, although a Nobel Prize was awarded to the discovery of the molecular structure of a potassium-selective channel in 2003. In one year of performing simulations, we were able to reproduce the major results of ion selectivity accumulated in fifty years. We have been even boldly going further to propose a new model for ion selectivity based on the structural rearrangement of the selectivity filter of potassium-selective KcsA channels. This structural rearrangement has never been shown to play such a pivotal role in selecting and conducting potassium ions, but effectively rejecting sodium ions. Using the stepwise pulling protocols, we are also able to estimate conductance for ion channels, which remains elusive by using other methods. In the light of ion channels, we have also investigated how a synthetic channel of telemeric G-quadruplex conducts different types of ions. These two studies on ion selectivity not only constitute an interesting part of this dissertation, but also will enable us to further explore a new set of ion-selectivity principles. Beside the focus of my dissertation, I used million-atom molecular dynamics simulations to investigate the mechanical properties of body-centered-cubic (BCCS) and face-centered-cubic (FCCS) supercrystals of DNA-functionalized gold nanoparticles. These properties are valuable for examining whether these supercrystals can be used in gene delivery and gene therapy. The formation of such ordered supercrystals is useful to protect DNAs or RNAs from being attacked and destroyed by enzymes in cells. I also performed all-atom molecular dynamics simulations to study a pure oleic acid (OA) membrane

Thermodynamic parameters for mixtures of quartz under shock wave loading in views of the equilibrium model

International Nuclear Information System (INIS)

Maevskii, K. K.; Kinelovskii, S. A.

2015-01-01

The numerical results of modeling of shock wave loading of mixtures with the SiO 2 component are presented. The TEC (thermodynamic equilibrium component) model is employed to describe the behavior of solid and porous multicomponent mixtures and alloys under shock wave loading. State equations of a Mie–Grüneisen type are used to describe the behavior of condensed phases, taking into account the temperature dependence of the Grüneisen coefficient, gas in pores is one of the components of the environment. The model is based on the assumption that all components of the mixture under shock-wave loading are in thermodynamic equilibrium. The calculation results are compared with the experimental data derived by various authors. The behavior of the mixture containing components with a phase transition under high dynamic loads is described

Fast non-linear extraction of plasma equilibrium parameters using a neural network mapping

International Nuclear Information System (INIS)

Lister, J.B.; Schnurrenberger, H.

1990-07-01

The shaping of non-circular plasmas requires a non-linear mapping between the measured diagnostic signals and selected equilibrium parameters. The particular configuration of Neural Network known as the multi-layer perceptron provides a powerful and general technique for formulating an arbitrary continuous non-linear multi-dimensional mapping. This technique has been successfully applied to the extraction of equilibrium parameters from measurements of single-null diverted plasmas in the DIII-D tokamak; the results are compared with a purely linear mapping. The method is promising, and hardware implementation is straightforward. (author) 15 refs., 7 figs

Models of supply function equilibrium with applications to the electricity industry

Science.gov (United States)

Aromi, J. Daniel

Electricity market design requires tools that result in a better understanding of incentives of generators and consumers. Chapter 1 and 2 provide tools and applications of these tools to analyze incentive problems in electricity markets. In chapter 1, models of supply function equilibrium (SFE) with asymmetric bidders are studied. I prove the existence and uniqueness of equilibrium in an asymmetric SFE model. In addition, I propose a simple algorithm to calculate numerically the unique equilibrium. As an application, a model of investment decisions is considered that uses the asymmetric SFE as an input. In this model, firms can invest in different technologies, each characterized by distinct variable and fixed costs. In chapter 2, option contracts are introduced to a supply function equilibrium (SFE) model. The uniqueness of the equilibrium in the spot market is established. Comparative statics results on the effect of option contracts on the equilibrium price are presented. A multi-stage game where option contracts are traded before the spot market stage is considered. When contracts are optimally procured by a central authority, the selected profile of option contracts is such that the spot market price equals marginal cost for any load level resulting in a significant reduction in cost. If load serving entities (LSEs) are price takers, in equilibrium, there is no trade of option contracts. Even when LSEs have market power, the central authority's solution cannot be implemented in equilibrium. In chapter 3, we consider a game in which a buyer must repeatedly procure an input from a set of firms. In our model, the buyer is able to sign long term contracts that establish the likelihood with which the next period contract is awarded to an entrant or the incumbent. We find that the buyer finds it optimal to favor the incumbent, this generates more intense competition between suppliers. In a two period model we are able to completely characterize the optimal mechanism.

revue bibliographique des représentations analytiques de coefficients d'activité ioniques moyens dans les solutions binaires électrolytiques Bibliographic Review of Analytic Equations of Mean Lonic Activity Coefficients in Electrolytic Binary Solutions

Directory of Open Access Journals (Sweden)

Cruz J. -L.

2006-11-01

Full Text Available Le calcul de certaines propriétés à l'équilibre, de systèmes électrolytiques, nécessite la connaissance des coefficients d'activité en phase liquide des constituants de ces systèmes. L'estimation du coefficient d'activité ionique moyen de l'électrolyte permet, pour des systèmes binaires, de calculer ces coefficients d'activité. Dans cette revue bibliographique sont présentées les principales expressions analytiques, de coefficients d'activité ioniques moyens, fournies par la littérature. II est possible de classer ces expressions en plusieurs grandes catégories en fonction des modèles dont elles dérivent. Des critères de choix, de l'une ou l'autre de ces équations, sont proposés suivant le type de système électrolytique et le domaine de concentration étudiés. Liquid-phase activity coefficients must be known in order to calculate various equilibrium properties of electrolytic systems. For binary systems, these coefficients can be calculated by estimating the mean ionic activity coefficient of the electrolyte. This bibliographic review describes the principal analytic equations for mean ionic activity coefficients found in the literature. These equations can be classified in several major categories according to the theoretical model from which they are derived. Some criteria are proposed for choosing one or another of these equations on the basis of the type of electrolytic system and the concentration range studied.

(Liquid + liquid) equilibrium data for the separation of 2,3-butanediol from aqueous streams using tetraoctyl ammonium 2-methyl-1-naphthoate

International Nuclear Information System (INIS)

Garcia-Chavez, Lesly Y.; Shazad, Maryam; Schuur, Boelo; Haan, André B. de

2012-01-01

Highlights: ► Recovery of 2,3 butanediol from water using a task specific ionic liquid [TOA MNaph]. ► LLE data was correlated using the NRTL and UNIQUAC at three different temperatures. ► Both models describe the system adequately RSMD: 1.54% NRTL and 1.88% UNIQUAC. - Abstract: Microbiological production of 2,3-butanediol (2,3-BD) through fermentation using renewable feedstock is a promising option for the production of bio based chemicals. Liquid–liquid extraction could be a more efficient process, if a proper solvent is used. Tetraoctyl ammonium 2-methyl-1-naphthoate [TOA MNaph] is a tailor made hydrophobic ionic liquid that may be applied for the recovery of 2,3-BD from aqueous streams. In this work, the (liquid + liquid) equilibrium data for {2,3-BD + water + [TOA MNaph]} at (313.2, 333.2, and 353.2) K have been obtained and correlated to the NRTL and UNIQUAC activity coefficient models. Root square mean deviations (RMSD) values of 1.54% (NRTL) and 1.88% (UNIQUAC) were obtained, showing that both models can properly describe the experimental data. Compared to conventional solvents [TOA MNaph] presents a good balance between distribution coefficient (D 2,3BD = 1.08) and selectivity (S = 11.47).

Arsenic Adsorption Equilibrium Concentration and Adsorption Rate of Activated Carbon Coated with Ferric-Aluminum Hydroxides

Science.gov (United States)

Zhang, M.; Sugita, H.; Oguma, T.; Hara, J.; Takahashi, S.

2015-12-01

In some areas of developing countries, ground or well water contaminated with arsenic has been reluctantly used as drinking water. It is highly desirable that effective and inexpensive arsenic removal agents should be developed and provided to reduce the potential health risk. Previous studies demonstrated that activated carbon coated with ferric-aluminum hydroxides (Fe-Al-C) has high adsorptive potential for removal of arsenic. In this study, a series of experiments using Fe-Al-C were carried to discuss adsorption equilibrium time, adsorption equilibrium concentration and adsorption rate of arsenic for Fe-Al-C. Fe-Al-C used in this study was provided by Astec Co., Ltd. Powder reagent of disodium hydrogen arsenate heptahydrate was dissolved into ion-exchanged water. The solution was then further diluted with ion-exchanged water to be 1 and 10 mg/L as arsenic concentration. The pH of the solution was adjusted to be around 7 by adding HCl and/or NaOH. The solution was used as artificial arsenic contaminated water in two types of experiments (arsenic adsorption equilibrium and arsenic adsorption rate tests). The results of the arsenic equilibrium tests were showed that a time period of about 3 days to reach apparent adsorption equilibrium for arsenic. The apparent adsorption equilibrium concentration and adsorbed amount of arsenic on Fe-Al-C adsorbent could be estimated by application of various adsorption isotherms, but the distribution coefficient of arsenic between solid and liquid varies with experimental conditions such as initial concentration of arsenic and addition concentration of adsorbent. An adsorption rate equation that takes into account the reduction in the number of effective adsorption sites on the adsorbent caused by the arsenic adsorption reaction was derived based on the data obtained from the arsenic adsorption rate tests.

Non-Equilibrium Properties from Equilibrium Free Energy Calculations

Science.gov (United States)

Pohorille, Andrew; Wilson, Michael A.

2012-01-01

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

Experimental determination of the distribution coefficient (Kd) of lead and barium in soils of semiarid region of Bahia, Brazil

International Nuclear Information System (INIS)

Santos, Mariana M.; Fernandes, Heloisa H.F; Pontedeiro, Elizabeth M.; Su, Jian

2013-01-01

To determine the concentration of heavy metals and other contaminants in soils, aimed at evaluating the environmental impact, the use of the distribution coefficient is required (Kd), defined as the relationship between the concentrations adsorbed and in solution. The objective of this study was to determine the rates for the Lead and Barium metals in soil collected in Caetite, the state of Bahia, in two different depths. The importance of determining the distribution coefficient lies in the fact that being performed using a tropical soil. For the isotherms of Kd was used batch test method by adsorption to obtain the final concentrations. The first step was to determine the best ratio soil: solution obtained after equilibration time and finally the equilibrium concentration of the contaminant. Were also calculated percentages of the metal adsorbed by the soil and the amount of solute by the adsorbent. With the values obtained in experiments and using Mathematica 8.0 software, were made graphics equilibrium concentration versus quantity adsorbed (C vs. S). It can also plot isotherms for different models of Kd: linear, Langmuir and Freundlich in order to determine which adsorption model would fit best to the measured data and thus determine the distribution coefficient of the metal in the soil analyzed. The Freundlich isotherm was better adapted to the points of the two metals in both soils

The geometry of finite equilibrium sets

DEFF Research Database (Denmark)

Balasko, Yves; Tvede, Mich

2009-01-01

We investigate the geometry of finite datasets defined by equilibrium prices, income distributions, and total resources. We show that the equilibrium condition imposes no restrictions if total resources are collinear, a property that is robust to small perturbations. We also show that the set...... of equilibrium datasets is pathconnected when the equilibrium condition does impose restrictions on datasets, as for example when total resources are widely noncollinear....

The electron drift velocity and longitudinal diffusion coefficient of an electron swarm in hydrogen at elevated swarm energies

International Nuclear Information System (INIS)

Blevin, H.A.; Fletcher, J.; Hunter, S.R.

1976-01-01

A study of the photons produced at electron-molecule excitation collisions has been used to obtain information on the behaviour of an electron swarm moving through a neutral gas under the influence of a uniform electric field. Specifically, values have been obtained for the electron drift velocity and the longitudinal diffusion coefficients under equilibrium swarm conditions, i.e. remote from any electrode. (author)

Gas/aerosol Partitioning Parameterisation For Global Modelling: A Physical Interpretation of The Relationship Between Activity Coefficients and Relative Humidity

Science.gov (United States)

Metzger, S.; Dentener, F. J.; Lelieveld, J.; Pandis, S. N.

A computationally efficient model (EQSAM) to calculate gas/aerosol partitioning ofsemi-volatile inorganic aerosol components has been developed for use in global- atmospheric chemistry and climate models; presented at the EGS 2001.We introduce and discuss here the physics behind the parameterisation, upon whichthe EQuilib- rium Simplified Aerosol Model EQSAM is based. The parameterisation,which ap- proximates the activity coefficient calculation sufficiently accurately forglobal mod- elling, is based on a method that directly relates aerosol activitycoefficients to the ambient relative humidity, assuming chemical equilibrium.It therefore provides an interesting alternative for the computationally expensiveiterative activity coefficient calculation methods presently used in thermodynamicgas/aerosol equilibrium mod- els (EQMs). The parameterisation can be used,however, also in dynamical models that calculate mass transfer between theliquid/solid aerosol phases and the gas/phase explicitly; dynamical models oftenincorporate an EQM to calculate the aerosol com- position. The gain of theparameterisation is that the entire system of the gas/aerosol equilibrium partitioningcan be solved non-iteratively, a substantial advantage in global modelling.Since we have already demonstrated at the EGS 2001 that EQSAM yields similarresults as current state-of-the-art equilibrium models, we focus here on a dis- cussionof our physical interpretation of the parameterisation; the identification of theparameters needed is crucial. Given the lag of reliable data, the best way tothor- oughly validate the parameterisation for global modelling applications is theimple- mentation in current state-of-the-art gas/aerosol partitioning routines, whichare embe- ded in e.g. a global atmospheric chemistry transport model, by comparingthe results of the parameterisation against the ones based on the widely used activitycoefficient calculation methods (i.e. Bromley, Kussik-Meissner or Pitzer). Then

Response of selected binomial coefficients to varying degrees of matrix sparseness and to matrices with known data interrelationships

Science.gov (United States)

Archer, A.W.; Maples, C.G.

1989-01-01

Numerous departures from ideal relationships are revealed by Monte Carlo simulations of widely accepted binomial coefficients. For example, simulations incorporating varying levels of matrix sparseness (presence of zeros indicating lack of data) and computation of expected values reveal that not only are all common coefficients influenced by zero data, but also that some coefficients do not discriminate between sparse or dense matrices (few zero data). Such coefficients computationally merge mutually shared and mutually absent information and do not exploit all the information incorporated within the standard 2 ?? 2 contingency table; therefore, the commonly used formulae for such coefficients are more complicated than the actual range of values produced. Other coefficients do differentiate between mutual presences and absences; however, a number of these coefficients do not demonstrate a linear relationship to matrix sparseness. Finally, simulations using nonrandom matrices with known degrees of row-by-row similarities signify that several coefficients either do not display a reasonable range of values or are nonlinear with respect to known relationships within the data. Analyses with nonrandom matrices yield clues as to the utility of certain coefficients for specific applications. For example, coefficients such as Jaccard, Dice, and Baroni-Urbani and Buser are useful if correction of sparseness is desired, whereas the Russell-Rao coefficient is useful when sparseness correction is not desired. ?? 1989 International Association for Mathematical Geology.

A numerical model for boiling heat transfer coefficient of zeotropic mixtures

Science.gov (United States)

Barraza Vicencio, Rodrigo; Caviedes Aedo, Eduardo

2017-12-01

Zeotropic mixtures never have the same liquid and vapor composition in the liquid-vapor equilibrium. Also, the bubble and the dew point are separated; this gap is called glide temperature (Tglide). Those characteristics have made these mixtures suitable for cryogenics Joule-Thomson (JT) refrigeration cycles. Zeotropic mixtures as working fluid in JT cycles improve their performance in an order of magnitude. Optimization of JT cycles have earned substantial importance for cryogenics applications (e.g, gas liquefaction, cryosurgery probes, cooling of infrared sensors, cryopreservation, and biomedical samples). Heat exchangers design on those cycles is a critical point; consequently, heat transfer coefficient and pressure drop of two-phase zeotropic mixtures are relevant. In this work, it will be applied a methodology in order to calculate the local convective heat transfer coefficients based on the law of the wall approach for turbulent flows. The flow and heat transfer characteristics of zeotropic mixtures in a heated horizontal tube are investigated numerically. The temperature profile and heat transfer coefficient for zeotropic mixtures of different bulk compositions are analysed. The numerical model has been developed and locally applied in a fully developed, constant temperature wall, and two-phase annular flow in a duct. Numerical results have been obtained using this model taking into account continuity, momentum, and energy equations. Local heat transfer coefficient results are compared with available experimental data published by Barraza et al. (2016), and they have shown good agreement.

The contribution of several Nobel Laureates in the development of the Theory of general economic equilibrium

Directory of Open Access Journals (Sweden)

Florentina Xhelili Krasniqi

2016-12-01

Full Text Available Nobel Laureates with their contributions to the development of the theory of general equilibrium have enabled this theory to be one of the most important for theoretical and practical analysis of the overall economy and the efficient use of economic resources. Results of the research showing that contributions of Nobel Laureates in the economy belong to two main frameworks of development of the general equilibrium theory: one was the mathematical model of general equilibrium developed by John R. Hicks (1939, Kenneth J.Arrow (1951 and Gerard Debreu (1954 and second frames of general equilibrium belongs to Paul A. Samuelson (1958. To highlight the contributions of these Nobel laureates in the development of the theory of general equilibrium have been selected and are presented in the paper some views, estimates and assumptions that have contributed not only in solving concrete problems, but also to the development of economic science in general. Their works represent a synthesis of theoretical and practical aspects of treatment of general equilibrium which are the starting point for further research in this field.

Relevance of equilibrium in multifragmentation

International Nuclear Information System (INIS)

Furuta, Takuya; Ono, Akira

2009-01-01

The relevance of equilibrium in a multifragmentation reaction of very central 40 Ca + 40 Ca collisions at 35 MeV/nucleon is investigated by using simulations of antisymmetrized molecular dynamics (AMD). Two types of ensembles are compared. One is the reaction ensemble of the states at each reaction time t in collision events simulated by AMD, and the other is the equilibrium ensemble prepared by solving the AMD equation of motion for a many-nucleon system confined in a container for a long time. The comparison of the ensembles is performed for the fragment charge distribution and the excitation energies. Our calculations show that there exists an equilibrium ensemble that well reproduces the reaction ensemble at each reaction time t for the investigated period 80≤t≤300 fm/c. However, there are some other observables that show discrepancies between the reaction and equilibrium ensembles. These may be interpreted as dynamical effects in the reaction. The usual static equilibrium at each instant is not realized since any equilibrium ensemble with the same volume as that of the reaction system cannot reproduce the fragment observables

Transport coefficients of Quark-Gluon Plasma in a Kinetic Theory approach

International Nuclear Information System (INIS)

Puglisi, A; Plumari, S; Scardina, F; Greco, V

2014-01-01

One of the main results of heavy ions collision at relativistic energy experiments is the very small shear viscosity to entropy density ratio of the Quark-Gluon Plasma, close to the conjectured lower bound η/s = 1/4π for systems in the infinite coupling limit. Transport coefficients like shear viscosity are responsible of non-equilibrium properties of a system: Green- Kubo relations give us an exact expression to compute these coefficients. We computed shear viscosity numerically using Green-Kubo relation in the framework of Kinetic Theory solving the relativistic transport Boltzmann equation in a finite box with periodic boundary conditions. We investigated different cases of particles, for one component system (gluon matter), interacting via isotropic or anisotropic cross-section in the range of temperature of interest for HIC. Green-Kubo results are in agreement with Chapman-Enskog approximation while Relaxation Time approximation can underestimates the viscosity of a factor 2. Another transport coefficient of interest is the electric conductivity σ el which determines the response of QGP to the electromagnetic fields present in the early stage of the collision. We study the σ el dependence on microscopic details of interaction and we find also in this case that Relaxation Time Approximation is a good approximation only for isotropic cross-section.

The transfer of radiocaesium to ewes through a breeding cycle - an illustration of the pitfalls of the transfer coefficient

International Nuclear Information System (INIS)

Beresford, N.A.; Mayes, R.W.; Barnett, C.L.; Howard, B.J.

2007-01-01

A study to measure the transfer of radiocaesium to adult female sheep through a breeding cycle is described. The transfer of radiocaesium from the diet to muscle (estimated as the equilibrium transfer coefficient) was significantly lower to pregnant, and especially lactating, animals compared to non-lactating and barren animals. High dry matter intake rates were also associated with significantly lower transfer coefficients. Known relationships between dry matter intake rates and protein turnover could credibly explain some of these differences. However, when described as the concentration ratio, radiocaesium transfer to meat was apparently highest during lactation. The apparent difference in results obtained by the two approaches of determining transfer is the consequence of daily dry matter intake being a denominator within the estimation of transfer coefficient. A wider discussion of transfer coefficients and concentration ratios leads us to suggest that the concentration ratio is the more robust and potentially generic parameter

The transfer of radiocaesium to ewes through a breeding cycle - an illustration of the pitfalls of the transfer coefficient

Energy Technology Data Exchange (ETDEWEB)

Beresford, N.A. [Centre for Ecology and Hydrology, CEH-Lancaster, Lancaster Environment Centre, Library Avenue, Bailrigg, Lancaster LA1 4AP (United Kingdom)], E-mail: nab@ceh.ac.uk; Mayes, R.W. [Macaulay Land Use Research Institute, Craigiebuckler, Aberdeen AB15 8QH (United Kingdom); Barnett, C.L.; Howard, B.J. [Centre for Ecology and Hydrology, CEH-Lancaster, Lancaster Environment Centre, Library Avenue, Bailrigg, Lancaster LA1 4AP (United Kingdom)

2007-11-15

A study to measure the transfer of radiocaesium to adult female sheep through a breeding cycle is described. The transfer of radiocaesium from the diet to muscle (estimated as the equilibrium transfer coefficient) was significantly lower to pregnant, and especially lactating, animals compared to non-lactating and barren animals. High dry matter intake rates were also associated with significantly lower transfer coefficients. Known relationships between dry matter intake rates and protein turnover could credibly explain some of these differences. However, when described as the concentration ratio, radiocaesium transfer to meat was apparently highest during lactation. The apparent difference in results obtained by the two approaches of determining transfer is the consequence of daily dry matter intake being a denominator within the estimation of transfer coefficient. A wider discussion of transfer coefficients and concentration ratios leads us to suggest that the concentration ratio is the more robust and potentially generic parameter.

From Wang-Chen System with Only One Stable Equilibrium to a New Chaotic System Without Equilibrium

Science.gov (United States)

Pham, Viet-Thanh; Wang, Xiong; Jafari, Sajad; Volos, Christos; Kapitaniak, Tomasz

2017-06-01

Wang-Chen system with only one stable equilibrium as well as the coexistence of hidden attractors has attracted increasing interest due to its striking features. In this work, the effect of state feedback on Wang-Chen system is investigated by introducing a further state variable. It is worth noting that a new chaotic system without equilibrium is obtained. We believe that the system is an interesting example to illustrate the conversion of hidden attractors with one stable equilibrium to hidden attractors without equilibrium.

Immunity by equilibrium.

Science.gov (United States)

Eberl, Gérard

2016-08-01

The classical model of immunity posits that the immune system reacts to pathogens and injury and restores homeostasis. Indeed, a century of research has uncovered the means and mechanisms by which the immune system recognizes danger and regulates its own activity. However, this classical model does not fully explain complex phenomena, such as tolerance, allergy, the increased prevalence of inflammatory pathologies in industrialized nations and immunity to multiple infections. In this Essay, I propose a model of immunity that is based on equilibrium, in which the healthy immune system is always active and in a state of dynamic equilibrium between antagonistic types of response. This equilibrium is regulated both by the internal milieu and by the microbial environment. As a result, alteration of the internal milieu or microbial environment leads to immune disequilibrium, which determines tolerance, protective immunity and inflammatory pathology.

Grinding kinetics and equilibrium states

Science.gov (United States)

Opoczky, L.; Farnady, F.

1984-01-01

The temporary and permanent equilibrium occurring during the initial stage of cement grinding does not indicate the end of comminution, but rather an increased energy consumption during grinding. The constant dynamic equilibrium occurs after a long grinding period indicating the end of comminution for a given particle size. Grinding equilibrium curves can be constructed to show the stages of comminution and agglomeration for certain particle sizes.

New Inference Procedures for Semiparametric Varying-Coefficient Partially Linear Cox Models

Directory of Open Access Journals (Sweden)

Yunbei Ma

2014-01-01

Full Text Available In biomedical research, one major objective is to identify risk factors and study their risk impacts, as this identification can help clinicians to both properly make a decision and increase efficiency of treatments and resource allocation. A two-step penalized-based procedure is proposed to select linear regression coefficients for linear components and to identify significant nonparametric varying-coefficient functions for semiparametric varying-coefficient partially linear Cox models. It is shown that the penalized-based resulting estimators of the linear regression coefficients are asymptotically normal and have oracle properties, and the resulting estimators of the varying-coefficient functions have optimal convergence rates. A simulation study and an empirical example are presented for illustration.

Anharmonic effects in the quantum cluster equilibrium method

Science.gov (United States)

von Domaros, Michael; Perlt, Eva

2017-03-01

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

Research of fuel temperature control in fuel pipeline of diesel engine using positive temperature coefficient material

Directory of Open Access Journals (Sweden)

Xiaolu Li

2016-01-01

Full Text Available As fuel temperature increases, both its viscosity and surface tension decrease, and this is helpful to improve fuel atomization and then better combustion and emission performances of engine. Based on the self-regulated temperature property of positive temperature coefficient material, this article used a positive temperature coefficient material as electric heating element to heat diesel fuel in fuel pipeline of diesel engine. A kind of BaTiO3-based positive temperature coefficient material, with the Curie temperature of 230°C and rated voltage of 24 V, was developed, and its micrograph and element compositions were also analyzed. By the fuel pipeline wrapped in six positive temperature coefficient ceramics, its resistivity–temperature and heating characteristics were tested on a fuel pump bench. The experiments showed that in this installation, the surface temperature of six positive temperature coefficient ceramics rose to the equilibrium temperature only for 100 s at rated voltage. In rated power supply for six positive temperature coefficient ceramics, the temperature of injection fuel improved for 21°C–27°C within 100 s, and then could keep constant. Using positive temperature coefficient material to heat diesel in fuel pipeline of diesel engine, the injection mass per cycle had little change, approximately 0.3%/°C. This study provides a beneficial reference for improving atomization of high-viscosity liquids by employing positive temperature coefficient material without any control methods.

Development of database on the distribution coefficient. 2. Preparation of database

Energy Technology Data Exchange (ETDEWEB)

Takebe, Shinichi; Abe, Masayoshi [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

2001-03-01

The distribution coefficient is very important parameter for environmental impact assessment on the disposal of radioactive waste arising from research institutes. 'Database on the Distribution Coefficient' was built up from the informations which were obtained by the literature survey in the country for these various items such as value , measuring method and measurement condition of distribution coefficient, in order to select the reasonable distribution coefficient value on the utilization of this value in the safety evaluation. This report was explained about the outline on preparation of this database and was summarized as a use guide book of database. (author)

Development of database on the distribution coefficient. 2. Preparation of database

Energy Technology Data Exchange (ETDEWEB)

Takebe, Shinichi; Abe, Masayoshi [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

2001-03-01

The distribution coefficient is very important parameter for environmental impact assessment on the disposal of radioactive waste arising from research institutes. 'Database on the Distribution Coefficient' was built up from the informations which were obtained by the literature survey in the country for these various items such as value , measuring method and measurement condition of distribution coefficient, in order to select the reasonable distribution coefficient value on the utilization of this value in the safety evaluation. This report was explained about the outline on preparation of this database and was summarized as a use guide book of database. (author)

The Geometry of Finite Equilibrium Datasets

DEFF Research Database (Denmark)

Balasko, Yves; Tvede, Mich

We investigate the geometry of finite datasets defined by equilibrium prices, income distributions, and total resources. We show that the equilibrium condition imposes no restrictions if total resources are collinear, a property that is robust to small perturbations. We also show that the set...... of equilibrium datasets is pathconnected when the equilibrium condition does impose restrictions on datasets, as for example when total resources are widely non collinear....

A dynamic global-coefficient mixed subgrid-scale model for large-eddy simulation of turbulent flows

International Nuclear Information System (INIS)

Singh, Satbir; You, Donghyun

2013-01-01

Highlights: ► A new SGS model is developed for LES of turbulent flows in complex geometries. ► A dynamic global-coefficient SGS model is coupled with a scale-similarity model. ► Overcome some of difficulties associated with eddy-viscosity closures. ► Does not require averaging or clipping of the model coefficient for stabilization. ► The predictive capability is demonstrated in a number of turbulent flow simulations. -- Abstract: A dynamic global-coefficient mixed subgrid-scale eddy-viscosity model for large-eddy simulation of turbulent flows in complex geometries is developed. In the present model, the subgrid-scale stress is decomposed into the modified Leonard stress, cross stress, and subgrid-scale Reynolds stress. The modified Leonard stress is explicitly computed assuming a scale similarity, while the cross stress and the subgrid-scale Reynolds stress are modeled using the global-coefficient eddy-viscosity model. The model coefficient is determined by a dynamic procedure based on the global-equilibrium between the subgrid-scale dissipation and the viscous dissipation. The new model relieves some of the difficulties associated with an eddy-viscosity closure, such as the nonalignment of the principal axes of the subgrid-scale stress tensor and the strain rate tensor and the anisotropy of turbulent flow fields, while, like other dynamic global-coefficient models, it does not require averaging or clipping of the model coefficient for numerical stabilization. The combination of the global-coefficient eddy-viscosity model and a scale-similarity model is demonstrated to produce improved predictions in a number of turbulent flow simulations

A note on existence of mixed solutions to equilibrium problems with equilibrium constraints

Czech Academy of Sciences Publication Activity Database

Červinka, Michal

2007-01-01

Roč. 2007, č. 24 (2007), s. 27-44 ISSN 1212-074X R&D Projects: GA AV ČR IAA1030405 Institutional research plan: CEZ:AV0Z10750506 Keywords : equilibrium problems with equilibrium constraints * variational analysis * mixed strategy Subject RIV: BA - General Mathematics

Open problems in non-equilibrium physics

International Nuclear Information System (INIS)

Kusnezov, D.

1997-01-01

The report contains viewgraphs on the following: approaches to non-equilibrium statistical mechanics; classical and quantum processes in chaotic environments; classical fields in non-equilibrium situations: real time dynamics at finite temperature; and phase transitions in non-equilibrium conditions

Open problems in non-equilibrium physics

Energy Technology Data Exchange (ETDEWEB)

Kusnezov, D.

1997-09-22

The report contains viewgraphs on the following: approaches to non-equilibrium statistical mechanics; classical and quantum processes in chaotic environments; classical fields in non-equilibrium situations: real time dynamics at finite temperature; and phase transitions in non-equilibrium conditions.

Non-equilibrium synthesis of alloys using lasers

International Nuclear Information System (INIS)

Mazumder, J.; Choi, J.; Ribaudo, C.; Wang, A.; Kar, A.

1993-01-01

This paper discusses microstructure and properties of alloys, produced by laser alloying and cladding technique, for various applications. These include Fe-Cr-W-C alloys for wear resistance, Ni-Cr-Al-Hf alloys for high temperature oxidation resistance and Mg-Al alloys for corrosion resistance. Also a mathematical model will be presented for the prediction of the composition of the metastable phases produced by laser synthesis. Microstructure was characterized using various electron optical techniques such as Transmission Electron Microscopy (TEM), Scanning Electron Microscopy (SEM), Auger Electron Spectroscopy (AES) and Energy Dispersive X-Ray Analysis (EDAX). Wear properties were characterized by a line contact Block on Cylinder method. High temperature oxidation properties were characterized by using Perkin-Elmer Thermo-Gravimetric Analyzer (TGA) where dynamic weight change were monitored at 1,200 C. Corrosion properties were evaluated by a potentio-dynamic method using a computer controlled Potentiostat manufactured by EG ampersand G. A non-equilibrium M 6 C type carbide was found to be responsible for the improved wear resistance. Increased solid-solubility of Hf was found to be a major factor in improving the high temperature oxidation resistance of the Ni-Cr-Al-Hf alloys. Micro-Crystalline phases were observed in Mg-Al alloys. The rapid solidification was modeled using heat transfer in the liquid pool and the solid substrate and mass transfer in the liquid pool. Non-equilibrium partition coefficient was introduced through the boundary condition at the liquid-solid interface. A good correlation was observed between the prediction and the experimental data. 54 refs

Shear viscosity and out of equilibrium dynamics

CERN Document Server

El, Andrej; Xu, Zhe; Greiner, Carsten

2009-01-01

Using the Grad's method we calculate the entropy production and derive a formula for the second order shear viscosity coefficient in a one-dimensionally expanding particle system, which can also be considered out of chemical equilibrium. For a one-dimensional expansion of gluon matter with Bjorken boost invariance the shear tensor and the shear viscosity to entropy density ratio $\\eta/s$ are numerically calculated by an iterative and self-consistent prescription within the second order Israel-Stewart hydrodynamics and by a microscopic parton cascade transport theory. Compared with $\\eta/s$ obtained using the Navier-Stokes approximation, the present result is about 20% larger at a QCD coupling $\\alpha_s \\sim 0.3$(with $\\eta/s\\approx 0.18$) and is a factor of 2-3 larger at a small coupling $\\alpha_s \\sim 0.01$. We demonstrate an agreement between the viscous hydrodynamic calculations and the microscopic transport results on $\\eta/s$, except when employing a small $\\alpha_s$. On the other hand, we demonstrate th...

Morphological instability of a non-equilibrium ice-colloid interface

KAUST Repository

Peppin, S. S. L.

2009-10-02

We assess the morphological stability of a non-equilibrium ice-colloidal suspension interface, and apply the theory to bentonite clay. An experimentally convenient scaling is employed that takes advantage of the vanishing segregation coefficient at low freezing velocities, and when anisotropic kinetic effects are included, the interface is shown to be unstable to travelling waves. The potential for travelling-wave modes reveals a possible mechanism for the polygonal and spiral ice lenses observed in frozen clays. A weakly nonlinear analysis yields a long-wave evolution equation for the interface shape containing a new parameter related to the highly nonlinear liquidus curve in colloidal systems. We discuss the implications of these results for the frost susceptibility of soils and the fabrication of microtailored porous materials. © 2009 The Royal Society.

Visualising the equilibrium distribution and mobility of organic contaminants in soil using the chemical partitioning space.

Science.gov (United States)

Wong, Fiona; Wania, Frank

2011-06-01

Assessing the behaviour of organic chemicals in soil is a complex task as it is governed by the physical chemical properties of the chemicals, the characteristics of the soil as well as the ambient conditions of the environment. The chemical partitioning space, defined by the air-water partition coefficient (K(AW)) and the soil organic carbon-water partition coefficient (K(OC)), was employed to visualize the equilibrium distribution of organic contaminants between the air-filled pores, the pore water and the solid phases of the bulk soil and the relative importance of the three transport processes removing contaminants from soil (evaporation, leaching and particle erosion). The partitioning properties of twenty neutral organic chemicals (i.e. herbicides, pharmaceuticals, polychlorinated biphenyls and volatile chemicals) were estimated using poly-parameter linear free energy relationships and superimposed onto these maps. This allows instantaneous estimation of the equilibrium phase distribution and mobility of neutral organic chemicals in soil. Although there is a link between the major phase and the dominant transport process, such that chemicals found in air-filled pore space are subject to evaporation, those in water-filled pore space undergo leaching and those in the sorbed phase are associated with particle erosion, the partitioning coefficient thresholds for distribution and mobility can often deviate by many orders of magnitude. In particular, even a small fraction of chemical in pore water or pore air allows for evaporation and leaching to dominate over solid phase transport. Multiple maps that represent soils that differ in the amount and type of soil organic matter, water saturation, temperature, depth of surface soil horizon, and mineral matters were evaluated.

Solutions of the spin coefficient equations with nongeodesic eigenrays

International Nuclear Information System (INIS)

Kota, J.; Lukacs, B.; Perjes, Z.

1982-01-01

Among the many significant results obtained by spin coefficient techniques in general relativity, the exact integrals of gravitational equations have enjoyed particular attention. These integration procedures were first carried out with respect to a congruence of null geodesic curves. The authors show that spin coefficient equations can sometimes be exactly solved when the selected null congruence is nongeodesic. They derive metrics with this property and, among them, a new solution of the coupled Einstein-Maxwell equations. (Auth.)

Separation coefficients of liquid-vapor in systems formed by yttrium chloride with some impurities

International Nuclear Information System (INIS)

Volkov, V.T.; Nikiforova, T.V.; Nisel'son, L.A.; Telegin, G.F.

1990-01-01

Using equilibrium Rayleigh distillation in the 800-950 deg C temperature range, separation coefficients of liquid-vapor for systems, formed by yttrium chloride with Co, Cr, Ni, Mn, Fe, Cu, Na, K, Mg, Ca, Li impurities are determined. The impurity concentration lies within 0.02-0.4 mass. % limits of each impurity, and total impurity concentration does not exceed 1 mass. %. The tested impurities, except for calcium, are more volatile than the base, yttrium trichloride. In most systems negative deviation from the Raoult's law is observed

Fast non-linear extraction of plasma equilibrium parameters using a neural network mapping

International Nuclear Information System (INIS)

Lister, J.B.; Schnurrenberger, H.

1991-01-01

The shaping of non-circular plasmas requires a non-linear mapping between the measured diagnostic signals and selected equilibrium parameters. The particular configuration of neural network known as the multilayer perceptron provides a powerful and general technique for formulating an arbitrary continuous non-linear multi-dimensional mapping. This technique has been successfully applied to the extraction of equilibrium parameters from measurements of single-null diverted plasmas in the DIII-D tokamak; the results are compared with a purely linear mapping. The method is promising, and hardware implementation is straightforward. (author). 17 refs, 8 figs, 2 tab

Experimental and theoretical studies of the effects of nonuniformities in equilibrium MHD generators

International Nuclear Information System (INIS)

Rosenbaum, M.; Shamma, S.E.; Louis, J.F.

1980-01-01

An experimental study of the effects of thermal and velocity nonuniformities is performed in an equilibrium plasma for a range of Hall parameters. An electrodeless MHD disk generator with radial flow is chosen as the ideal geometry for these experiments. By introducing equally spaced cold blades in the flow, it is possible to create well defined two-dimensional wake nonuniformities with strong variations of the plasma properties in the direction normal to the magnetic field and the flow. This type of nonuniformity is predicted to provide the strongest reduction of Hall coefficient and effective conductivity for high values of Hall parameter. This degradation is controlled by both the level of nonuniformities and the value of the ideal Hall parameter. The former is dependent upon the number of blades (root mean square deviation of the conductivity), and the latter is dependent upon the values of the magnetic field intensities. The results provide basic quantitative information about the effects of conductivity and velocity nonuniformities on the performance of equilibrium MHD generators over a wide range of Hall coefficients, between 2 and 7. Reduction formulae are established between the effective and ideal Hall parameters for different levels of nonuniformities intensities. Theoretical predictions are derived from a detailed two-dimensional electrodynamic analysis and a simplified engineering model based on a generalization of Rosa's layer model. These experiments validate the analytical studies and support the use of the theoretical layer models in describing the effect of boundary layers on the performance of linear generators

Noncompact Equilibrium Points and Applications

Directory of Open Access Journals (Sweden)

Zahra Al-Rumaih

2012-01-01

Full Text Available We prove an equilibrium existence result for vector functions defined on noncompact domain and we give some applications in optimization and Nash equilibrium in noncooperative game.

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

General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures

Science.gov (United States)

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

General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures.

Science.gov (United States)

Liu, Yen; Panesi, Marco; Sahai, Amal; Vinokur, Marcel

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

General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures

International Nuclear Information System (INIS)

Liu, Yen; Vinokur, Marcel; Panesi, Marco; Sahai, Amal

2015-01-01

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

Selection of Biosorbents for Biosorption of Three Heavy Metals in a ...

African Journals Online (AJOL)

Initial ion concentrations of heavy metals and mass of biosorbents increase with biosorption capacity. Furthermore, Langmuir isotherm better described equilibrium biosorption of copper by Pseudomonas aeruginosa, Staphylococcus xylosus and Saccharomyces sp. (Yeast) with linear regression coefficient of correlation, R2 ...

Determination of the osmotic second virial coefficient and the demerization of beta-lactoglobulin in aqueous solutions with added salt at the isoelectric point

NARCIS (Netherlands)

Schaink, H.M.; Smit, J.A.M.

2000-01-01

Aqueous solutions of β-lactoglobulin (at the isoelectric point pH=5.18) have been studied by membrane osmometry. The osmotic second virial coefficient as well as the monomer–dimer equilibrium of β-lactoglobulin have been found to depend significantly on the salt concentration. At low salt

Polymorphism in the two-locus Levene model with nonepistatic directional selection.

Science.gov (United States)

Bürger, Reinhard

2009-11-01

For the Levene model with soft selection in two demes, the maintenance of polymorphism at two diallelic loci is studied. Selection is nonepistatic and dominance is intermediate. Thus, there is directional selection in every deme and at every locus. We assume that selection is in opposite directions in the two demes because otherwise no polymorphism is possible. If at one locus there is no dominance, then a complete analysis of the dynamical and equilibrium properties is performed. In particular, a simple necessary and sufficient condition for the existence of an internal equilibrium and sufficient conditions for global asymptotic stability are obtained. These results are extended to deme-independent degree of dominance at one locus. A perturbation analysis establishes structural stability within the full parameter space. In the absence of genotype-environment interaction, which requires deme-independent dominance at both loci, nongeneric equilibrium behavior occurs, and the introduction of arbitrarily small genotype-environment interaction changes the equilibrium structure and may destroy stable polymorphism. The volume of the parameter space for which a (stable) two-locus polymorphism is maintained is computed numerically. It is investigated how this volume depends on the strength of selection and on the dominance relations. If the favorable allele is (partially) dominant in its deme, more than 20% of all parameter combinations lead to a globally asymptotically stable, fully polymorphic equilibrium.

Heat transfer in porous medium embedded with vertical plate: Non-equilibrium approach - Part A

Energy Technology Data Exchange (ETDEWEB)

Badruddin, Irfan Anjum [Dept. of Mechanical Engineering, University of Malaya, Kuala Lumpur, 50603 (Malaysia); Quadir, G. A. [School of Mechatronic Engineering, University Malaysia Perlis, Pauh Putra, 02600 Arau, Perlis (Malaysia)

2016-06-08

Heat transfer in a porous medium embedded with vertical flat plate is investigated by using thermal non-equilibrium model. Darcy model is employed to simulate the flow inside porous medium. It is assumed that the heat transfer takes place by natural convection and radiation. The vertical plate is maintained at isothermal temperature. The governing partial differential equations are converted into non-dimensional form and solved numerically using finite element method. Results are presented in terms of isotherms and streamlines for various parameters such as heat transfer coefficient parameter, thermal conductivity ratio, and radiation parameter.

Heat transfer in porous medium embedded with vertical plate: Non-equilibrium approach - Part A

International Nuclear Information System (INIS)

Badruddin, Irfan Anjum; Quadir, G. A.

2016-01-01

Heat transfer in a porous medium embedded with vertical flat plate is investigated by using thermal non-equilibrium model. Darcy model is employed to simulate the flow inside porous medium. It is assumed that the heat transfer takes place by natural convection and radiation. The vertical plate is maintained at isothermal temperature. The governing partial differential equations are converted into non-dimensional form and solved numerically using finite element method. Results are presented in terms of isotherms and streamlines for various parameters such as heat transfer coefficient parameter, thermal conductivity ratio, and radiation parameter

Local Nash equilibrium in social networks.

Science.gov (United States)

Zhang, Yichao; Aziz-Alaoui, M A; Bertelle, Cyrille; Guan, Jihong

2014-08-29

Nash equilibrium is widely present in various social disputes. As of now, in structured static populations, such as social networks, regular, and random graphs, the discussions on Nash equilibrium are quite limited. In a relatively stable static gaming network, a rational individual has to comprehensively consider all his/her opponents' strategies before they adopt a unified strategy. In this scenario, a new strategy equilibrium emerges in the system. We define this equilibrium as a local Nash equilibrium. In this paper, we present an explicit definition of the local Nash equilibrium for the two-strategy games in structured populations. Based on the definition, we investigate the condition that a system reaches the evolutionary stable state when the individuals play the Prisoner's dilemma and snow-drift game. The local Nash equilibrium provides a way to judge whether a gaming structured population reaches the evolutionary stable state on one hand. On the other hand, it can be used to predict whether cooperators can survive in a system long before the system reaches its evolutionary stable state for the Prisoner's dilemma game. Our work therefore provides a theoretical framework for understanding the evolutionary stable state in the gaming populations with static structures.

Standardization of 125 Sb in equilibrium non-equilibrium situations with 125m Te

International Nuclear Information System (INIS)

Rodriguez Barquero, L.; Jimenez de Mingo, A.; Grau Carles, A.

1997-10-01

We study the stability of ''125 Sb in the following scintillators: HiSafeIII''TM, Insta- Gel reg s ign Plus and '' Ultima-Gold'' TM. Since ''125 m Te requires more than one year to reach the secular equilibrium with ''125 Sb, we cannot be sure, for a given sample, whether equilibrium is reached or not. In this report we present a new procedure that permits one calibrate mixtures of ''125 Sb+''125 m Te out of the equilibrium. The steps required for the radiochemical separation of the components are indicated. Finally, we study the evolution of counting rate when column yields are less than 100%. (Author)

Selected aspects of radon presence in medicinal waters in Swieradow Spa; Wybrane aspekty obecnosci radonu w wodach leczniczych Swieradowa Zdroju

Energy Technology Data Exchange (ETDEWEB)

Przybilski, T.A. [Politechnika Wroclawska, Wroclaw (Poland)

1996-12-31

In the paper results of measurement of radium content in the rocks of the neighbourhood of Swieradow Spa were used to calculate emanating coefficient of rocks. The coefficient was next used to estimate the volume of rocks supplying the intakes with radon; in this estimation radioactive equilibrium between radium and radon in the rocks was assumed. The results obtained lead to the conclusion that such equilibrium is absent and allow estimating its coefficient as 10{sup -6}. It was also proposed to use track detectors to the continuous monitoring of radon concentrations in the ground waters, which was shown on the example of comparison of relative radon concentrations in individual wells of medicinal water intakes. (author). 14 refs, 1 tab.

Equilibrium statistical mechanics

CERN Document Server

Mayer, J E

1968-01-01

The International Encyclopedia of Physical Chemistry and Chemical Physics, Volume 1: Equilibrium Statistical Mechanics covers the fundamental principles and the development of theoretical aspects of equilibrium statistical mechanics. Statistical mechanical is the study of the connection between the macroscopic behavior of bulk matter and the microscopic properties of its constituent atoms and molecules. This book contains eight chapters, and begins with a presentation of the master equation used for the calculation of the fundamental thermodynamic functions. The succeeding chapters highlight t

Combined equilibrium and non-equilibrium phosphorus segregation to grain boundaries in a 2.25Cr1Mo steel

International Nuclear Information System (INIS)

Song, S.-H.; Shen, D.-D.; Yuan, Z.-X.; Liu, J.; Xu, T.-D.; Weng, L.-Q.

2003-01-01

Grain boundary segregation of phosphorus in a P-doped 2.25Cr1Mo steel during ageing at 540 deg. C after quenching from 980 deg. C is examined by Auger electron spectroscopy. The segregation is a combined effect of equilibrium segregation and non-equilibrium segregation. The effect of phosphorus non-equilibrium segregation is to enhance the kinetics of its equilibrium segregation

On the local equilibrium condition

International Nuclear Information System (INIS)

Hessling, H.

1994-11-01

A physical system is in local equilibrium if it cannot be distinguished from a global equilibrium by ''infinitesimally localized measurements''. This should be a natural characterization of local equilibrium, but the problem is to give a precise meaning to the qualitative phrase ''infinitesimally localized measurements''. A solution is suggested in form of a Local Equilibrium Condition (LEC), which can be applied to linear relativistic quantum field theories but not directly to selfinteracting quantum fields. The concept of local temperature resulting from LEC is compared to an old approach to local temperature based on the principle of maximal entropy. It is shown that the principle of maximal entropy does not always lead to physical states if it is applied to relativistic quantum field theories. (orig.)

Isothermal vapour–liquid equilibrium of binary systems containing polyoxyethylene dodecanoate and alcohols

International Nuclear Information System (INIS)

Khoiroh, Ianatul; Lee, Ming-Jer

2013-01-01

Highlights: ► An autoclave apparatus was used to measure binary vapor-liquid equilibrium data. ► The studied systems are polyoxyethylene dodecanoate with 2-butanol, tert-butanol, and 1-pentanol. ► The saturated pressure data were fitted accurately to the Antoine equation. ► The UNIQUAC, the NRTL, and the Flory–Huggins models correlated well the phase equilibrium data. ► The solvent activities have been calculated. - Abstract: Isothermal vapour–liquid equilibrium (VLE) data have been measured with a static method for three binary systems of polyoxyethylene dodecanoate {(POEDDA) + butan-2-ol} at T = (333.4 to 424.5) K, (POEDDA + tert-butanol) at (321.1 to 401.5) K, and (POEDDA + pentan-1-ol) at (340.2 to 419.4) K. Four feed compositions were studied over the concentration range of 0.099 to 0.432 of POEDDA mole fractions. The experimental results were fitted to the Antoine equation to regress the Antoine constants. These VLE data were further treated by using the Barker method to obtain the best fit of binary interaction parameters from the UNIQUAC, the NRTL, and the Flory–Huggins models. The results showed good agreement between the experimental and calculated values. The Flory–Huggins model yielded the best result with an overall average absolute relative deviation (AARD) of 2.1%. The solvent activities were also calculated and showed agree well with the calculated values from those three activity coefficient models.

Varying coefficients model with measurement error.

Science.gov (United States)

Li, Liang; Greene, Tom

2008-06-01

We propose a semiparametric partially varying coefficient model to study the relationship between serum creatinine concentration and the glomerular filtration rate (GFR) among kidney donors and patients with chronic kidney disease. A regression model is used to relate serum creatinine to GFR and demographic factors in which coefficient of GFR is expressed as a function of age to allow its effect to be age dependent. GFR measurements obtained from the clearance of a radioactively labeled isotope are assumed to be a surrogate for the true GFR, with the relationship between measured and true GFR expressed using an additive error model. We use locally corrected score equations to estimate parameters and coefficient functions, and propose an expected generalized cross-validation (EGCV) method to select the kernel bandwidth. The performance of the proposed methods, which avoid distributional assumptions on the true GFR and residuals, is investigated by simulation. Accounting for measurement error using the proposed model reduced apparent inconsistencies in the relationship between serum creatinine and GFR among different clinical data sets derived from kidney donor and chronic kidney disease source populations.

ON THE EQUILIBRIUM FIGURE OF CLOSE-IN PLANETS AND SATELLITES

Energy Technology Data Exchange (ETDEWEB)

Correia, Alexandre C. M. [Departamento de Fisica, I3N, Universidade de Aveiro, Campus de Santiago, 3810-193 Aveiro (Portugal); Rodriguez, Adrian [Insituto de Astronomia, Geofisica e Ciencias Atmosfericas, IAG-USP, Rua do Matao 1226, 05508-090 Sao Paulo (Brazil)

2013-04-20

Many exoplanets have been observed close to their parent stars with orbital periods of a few days. As for the major satellites of the Jovian planets, the figure of these planets is expected to be strongly shaped by tidal forces. However, contrary to solar system satellites, exoplanets may present high values for the obliquity and eccentricity due to planetary perturbations, and may also be captured in spin-orbit resonances different from the synchronous one. Here we give a general formulation of the equilibrium figure of those bodies that makes no particular assumption on the spin and/or orbital configurations. The gravity field coefficients computed here are well suited for describing the figure evolution of a body whose spin and orbit undergo substantial variations in time.

Equilibrium Speciation of Select Lanthanides in the Presence of Acidic Ligands in Homo- and Heterogeneous Solutions

Energy Technology Data Exchange (ETDEWEB)

Robinson, Troy A [Univ. of Nevada, Las Vegas, NV (United States)

2011-08-01

This dissertation explores lanthanide speciation in liquid solution systems related to separation schemes involving the acidic ligands: bis(2-ethylhexyl) phosphoric acid (HDEHP), lactate, and 8-hydroxyquinoline. Equilibrium speciation of neodymium (Nd³⁺), sodium (Na+), HDEHP, water, and lactate in the TALSPEAK liquid-liquid extraction system was explored under varied Nd³⁺ loading of HDEHP in the organic phase and through extraction from aqueous HCl and lactate media. System speciation was probed through vapor pressure osmometry, visible and Fourier Transform Infrared (FTIR) spectroscopy, ²²Na and ¹³C labeled lactate radiotracer distribution measurements, Karl Fischer titrations, and equilibrium pH measurements. Distribution of Nd³⁺, Na⁺, lactate, and equilibrium pH were modeled using the SXLSQI software to obtain logKNd and logKNa extraction constants under selected conditions. Results showed that high Nd³⁺ loading of the HDEHP led to Nd³⁺ speciation that departs from the ion exchange mechanism and includes formation of highly aggregated, polynuclear [NdLactate(DEHP)₂]_x; (with x > 1). By substituting lanthanum (La³⁺) for Nd³⁺ in this system, NMR scoping experiments using ²³Na, ³¹P nuclei and ¹³C labeled lactate were performed. Results indicated that this technique is sensitive to changes in system speciation, and that further experiments are warranted. In a homogeneous system representing the TALSPEAK aqueous phase, Lactate protonation behavior at various temperatures was characterized using a combination of potentiometric titration and modeling with the Hyperquad computer program. The temperature dependent deprotonation behavior of lactate showed little change with temperature at 2.0 M NaCl ionic strength. Cloud point extraction is a non-traditional separation technique that starts with a homogeneous

The Conceptual Change Approach to Teaching Chemical Equilibrium

Science.gov (United States)

Canpolat, Nurtac; Pinarbasi, Tacettin; Bayrakceken, Samih; Geban, Omer

2006-01-01

This study investigates the effect of a conceptual change approach over traditional instruction on students' understanding of chemical equilibrium concepts (e.g. dynamic nature of equilibrium, definition of equilibrium constant, heterogeneous equilibrium, qualitative interpreting of equilibrium constant, changing the reaction conditions). This…

Direct access to dithiobenzoate RAFT agent fragmentation rate coefficients by ESR spin-trapping.

Science.gov (United States)

Ranieri, Kayte; Delaittre, Guillaume; Barner-Kowollik, Christopher; Junkers, Thomas

2014-12-01

The β-scission rate coefficient of tert-butyl radicals fragmenting off the intermediate resulting from their addition to tert-butyl dithiobenzoate-a reversible addition-fragmentation chain transfer (RAFT) agent-is estimated via the recently introduced electron spin resonance (ESR)-trapping methodology as a function of temperature. The newly introduced ESR-trapping methodology is critically evaluated and found to be reliable. At 20 °C, a fragmentation rate coefficient of close to 0.042 s(-1) is observed, whereas the activation parameters for the fragmentation reaction-determined for the first time-read EA = 82 ± 13.3 kJ mol(-1) and A = (1.4 ± 0.25) × 10(13) s(-1) . The ESR spin-trapping methodology thus efficiently probes the stability of the RAFT adduct radical under conditions relevant for the pre-equilibrium of the RAFT process. It particularly indicates that stable RAFT adduct radicals are indeed formed in early stages of the RAFT poly-merization, at least when dithiobenzoates are employed as controlling agents as stipulated by the so-called slow fragmentation theory. By design of the methodology, the obtained fragmentation rate coefficients represent an upper limit. The ESR spin-trapping methodology is thus seen as a suitable tool for evaluating the fragmentation rate coefficients of a wide range of RAFT adduct radicals. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Spontaneity and Equilibrium: Why "?G Equilibrium" Are Incorrect

Science.gov (United States)

Raff, Lionel M.

2014-01-01

The fundamental criteria for chemical reactions to be spontaneous in a given direction are generally incorrectly stated as ?G equilibrium are also misstated as being ?G = 0 or ?A = 0. Following a brief review of the…

Approach to transverse equilibrium in axial channeling

International Nuclear Information System (INIS)

Fearick, R.W.

2000-01-01

Analytical treatments of channeling rely on the assumption of equilibrium on the transverse energy shell. The approach to equilibrium, and the nature of the equilibrium achieved, is examined using solutions of the equations of motion in the continuum multi-string model. The results show that the motion is chaotic in the absence of dissipative processes, and a complicated structure develops in phase space which prevent the development of the simple equilibrium usually assumed. The role of multiple scattering in smoothing out the equilibrium distribution is investigated

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

Science.gov (United States)

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

2015-08-01

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

Extraction of 2-Phenylethanol (PEA) from Aqueous Solution Using Ionic Liquids: Synthesis, Phase Equilibrium Investigation, Selectivity in Separation, and Thermodynamic Models.

Science.gov (United States)

Domańska, Urszula; Okuniewska, Patrycja; Paduszyński, Kamil; Królikowska, Marta; Zawadzki, Maciej; Więckowski, Mikołaj

2017-08-17

This study assessed the effect of ionic liquids (ILs) on extraction of 2-phenylethanol (PEA) from aqueous phase. It consists the synthesis of four new ILs, their physicochemical properties, and experimental solubility measurements in water as well as liquid-liquid phase equilibrium in ternary systems. ILs are an important new media for imaging and sensing applications because of their solvation property, thermal stability, and negligible vapor pressure. However, complex procedures and nonmiscibility with water are often required in PEA extraction. Herein, a facile and general strategy using four ILs as extraction media including the synthesis of new bis(fluorosulfonyl)imide-based ILs, 1-hexyl-methylmorpholinium bis(fluorosulfonyl)imide, [HMMOR][FSI], N-octylisoquinolinium bis(fluorosulfonyl)imide, [OiQuin][FSI], 1-butyl-1-methylpyrrolidinium bis(fluorosulfonyl)imide, [BMPYR][FSI], and N-triethyl-N-octylammonium bis(fluorosulfonyl)imide, [N 2228 ][FSI], were investigated. The thermal properties, density, viscosity, and surface tension of new ILs were measured. Calorimetric measurements (DSC) were used to determine the melting point and the enthalpy of melting as well as the glass transition temperature and heat capacity at glass transition of the ILs. The phase equilibrium in binary systems (IL + PEA, or water) and in ternary systems {IL (1) + PEA (2) + water (3)} at temperature T = 308.15 K and ambient pressure are reported. All systems present liquid-liquid equilibrium with the upper critical solution temperature (UCST). All ILs revealed complete miscibility with PEA. In all ternary systems immiscibility gap was observed, which classified measured systems as Treybal's type II. The two partially miscible binaries (IL + water) and (PEA + water) exist in these systems. The discussion contains the specific selectivity and the solute distribution ratio of separation for the used ILs. The commonly used NRTL model was used for the correlation of the experimental binary

Phase diagram and structural evolution of tin/indium (Sn/In) nanosolder particles: from a non-equilibrium state to an equilibrium state.

Science.gov (United States)

Shu, Yang; Ando, Teiichi; Yin, Qiyue; Zhou, Guangwen; Gu, Zhiyong

2017-08-31

A binary system of tin/indium (Sn/In) in the form of nanoparticles was investigated for phase transitions and structural evolution at different temperatures and compositions. The Sn/In nanosolder particles in the composition range of 24-72 wt% In were synthesized by a surfactant-assisted chemical reduction method under ambient conditions. The morphology and microstructure of the as-synthesized nanoparticles were analyzed by scanning electron microscopy (SEM), high resolution transmission electron microscopy (HRTEM), selected area electron diffraction (SAED) and X-ray diffraction (XRD). HRTEM and SAED identified InSn 4 and In, with some Sn being detected by XRD, but no In 3 Sn was observed. The differential scanning calorimetry (DSC) thermographs of the as-synthesized nanoparticles exhibited an endothermic peak at around 116 °C, which is indicative of the metastable eutectic melting of InSn 4 and In. When the nanosolders were subjected to heat treatment at 50-225 °C, the equilibrium phase In 3 Sn appeared while Sn disappeared. The equilibrium state was effectively attained at 225 °C. A Tammann plot of the DSC data of the as-synthesized nanoparticles indicated that the metastable eutectic composition is about 62% In, while that of the DSC data of the 225 °C heat-treated nanoparticles yielded a eutectic composition of 54% In, which confirmed the attainment of the equilibrium state at 225 °C. The phase boundaries estimated from the DSC data of heat-treated Sn/In nanosolder particles matched well with those in the established Sn-In equilibrium phase diagram. The phase transition behavior of Sn/In nanosolders leads to a new understanding of binary alloy particles at the nanoscale, and provides important information for their low temperature soldering processing and applications.

Non equilibrium atomic processes and plasma spectroscopy

International Nuclear Information System (INIS)

Kato, Takako

2003-01-01

Along with the technical progress in plasma spectroscopy, non equilibrium ionization processes have been recently observed. We study non local thermodynamic equilibrium and non ionization equilibrium for various kinds of plasmas. Specifically we discuss non equilibrium atomic processes in magnetically confined plasmas, solar flares and laser produced plasmas using a collisional radiative model based on plasma spectroscopic data. (author)

Equilibrium sampling by reweighting nonequilibrium simulation trajectories.

Science.gov (United States)

Yang, Cheng; Wan, Biao; Xu, Shun; Wang, Yanting; Zhou, Xin

2016-03-01

Based on equilibrium molecular simulations, it is usually difficult to efficiently visit the whole conformational space of complex systems, which are separated into some metastable regions by high free energy barriers. Nonequilibrium simulations could enhance transitions among these metastable regions and then be applied to sample equilibrium distributions in complex systems, since the associated nonequilibrium effects can be removed by employing the Jarzynski equality (JE). Here we present such a systematical method, named reweighted nonequilibrium ensemble dynamics (RNED), to efficiently sample equilibrium conformations. The RNED is a combination of the JE and our previous reweighted ensemble dynamics (RED) method. The original JE reproduces equilibrium from lots of nonequilibrium trajectories but requires that the initial distribution of these trajectories is equilibrium. The RED reweights many equilibrium trajectories from an arbitrary initial distribution to get the equilibrium distribution, whereas the RNED has both advantages of the two methods, reproducing equilibrium from lots of nonequilibrium simulation trajectories with an arbitrary initial conformational distribution. We illustrated the application of the RNED in a toy model and in a Lennard-Jones fluid to detect its liquid-solid phase coexistence. The results indicate that the RNED sufficiently extends the application of both the original JE and the RED in equilibrium sampling of complex systems.

A static analytical apparatus for vapour pressures and (vapour + liquid) phase equilibrium measurements with an internal stirrer and view windows

International Nuclear Information System (INIS)

Guo, Hao; Gong, Maoqiong; Dong, Xueqiang; Wu, Jianfeng

2014-01-01

Highlights: • A new static analytical apparatus for vapour pressures and VLE data was designed. • The {R600a + R245fa} system was selected as a verification system. • Correlation of VLE data was made using PRvdWs and PRHVNRTL model. • Good agreement can be found with the literature data. - Abstract: A new static analytical apparatus for reliable vapour pressures and (vapour + liquid) equilibrium data of small-scale cell (≈150 mL) with internal stirrer and view windows was designed. In this work, the compositions of the phases were analyzed by a gas chromatograph connected on-line with TCD detectors. The operating pressure ranges from (0 to 3000) kPa, and the operating temperature range from (293 to 400) K. Phase equilibrium data for previously reported systems were first measured to test the credibility of the newly developed apparatus. The test included vapour pressure of 1,1,1,3,3-pentafluoropropane (R245fa) and isobutane (R600a), VLE of the (R600a + R245fa) system from T = (293.150 to 343.880) K. The measured VLE data are regressed with thermodynamic models using Peng–Robinson EoS with two different models, viz. the van der Waals mixing rule, and the Huron–Vidal mixing rule utilising the non-random two-liquid activity coefficient model. Thermodynamic consistency testing is also performed for the newly measured experimental data

Two-temperature transport coefficients of SF{sub 6}–N{sub 2} plasma

Energy Technology Data Exchange (ETDEWEB)

Yang, Fei; Chen, Zhexin; Wu, Yi, E-mail: wuyic51@mail.xjtu.edu.cn; Rong, Mingzhe; Wang, Chunlin [State Key Laboratory of Electrical Insulation and Power Equipment, School of Electrical Engineering, Xi' an Jiaotong University, Xi' an 710049 (China); Guo, Anxiang; Liu, Zirui [Electric Power Research Institute of State Grid Shaanxi Electric Power Company, Xian (China)

2015-10-15

Sulfur hexafluoride (SF{sub 6}) is widely adopted in electric power industry, especially in high-voltage circuit breakers and gas-insulated switchgear. However, the use of SF{sub 6} is limited by its high liquidation temperature and high global warming potential. Recently, research shows SF{sub 6}–N{sub 2} mixture, which shows environmental friendliness and good electrical properties, may be a feasible substitute for pure SF{sub 6}. This paper is devoted to the calculation of and transport coefficients of SF{sub 6}–N{sub 2} mixture under both LTE (local thermodynamic equilibrium) and non-LTE condition. The two–temperature mass action law was used to determine the composition. The transport coefficients were calculated by classical Chapman–Enskog method simplified by Devoto. The thermophysical properties are presented for electron temperatures of 300–40 000 K, ratios of electron to heavy species temperature of 1–10 and N{sub 2} mole fraction of 0%–100% at atmospheric pressure. The ionization processes under both LTE and non-LTE have been discussed. The results show that deviations from local thermodynamic equilibrium significantly affect the properties of SF{sub 6}–N{sub 2} plasma, especially before the plasma is fully ionized. The different influence of N{sub 2} on properties for SF{sub 6}–N{sub 2} plasma in and out of LTE has been found. The results will serve as reliable reference data for computational simulation of the behavior of SF{sub 6}–N{sub 2} plasmas.

Ion exchange equilibrium for some uni-univalent and uni-divalent reaction systems using strongly basic anion exchange resin Duolite A-102 D

Directory of Open Access Journals (Sweden)

R.S. Lokhande

2008-04-01

Full Text Available The study on thermodynamics of ion exchange equilibrium for uni-univalent Cl-/I-, Cl-/Br-, and uni-divalent Cl-/SO42-, Cl-/C2O42- reaction systems was carried out using ion exchange resin Duolite A-102 D. The equilibrium constant K was calculated by taking into account the activity coefficient of ions both in solution as well as in the resin phase. The K values calculated for uni-univalent and uni-divalent anion exchange reaction systems was observed to increase with rise in temperature, indicating the endothermic exchange reactions having enthalpy values of 13.7, 38.0, 23.9, 22.9 kJ/mol, respectively.

Shape Optimization in Contact Problems with Coulomb Friction and a Solution-Dependent Friction Coefficient

Czech Academy of Sciences Publication Activity Database

Beremlijski, P.; Outrata, Jiří; Haslinger, Jaroslav; Pathó, R.

2014-01-01

Roč. 52, č. 5 (2014), s. 3371-3400 ISSN 0363-0129 R&D Projects: GA ČR(CZ) GAP201/12/0671 Grant - others:GA MŠK(CZ) CZ.1.05/1.1.00/02.0070; GA MŠK(CZ) CZ.1.07/2.3.00/20.0070 Institutional support: RVO:67985556 ; RVO:68145535 Keywords : shape optimization * contact problems * Coulomb friction * solution-dependent coefficient of friction * mathematical programs with equilibrium constraints Subject RIV: BA - General Mathematics Impact factor: 1.463, year: 2014 http://library.utia.cas.cz/separaty/2014/MTR/outrata-0434234.pdf

Determination of kinetic coefficients for some selected wastes (research note)

International Nuclear Information System (INIS)

Qaisi, M. K.; Samaneh, T; Zoubi, O.

1999-01-01

This study was undertaken to estimate the kinetic constants of different wastes experimentally using laboratory scale reactors. three wastes were close n; domestic, brewery, and whey. The resulting data for the three wastes fit well both sludge growth and oxygen utilization kinetic models with high correlation coefficients, and were found to be within the reported values by others. The study shows that oxygen utilization rate was higher for domestic than those for the two other wastes. Also it shows that suspended growth treating brewery and whey wastes are more sensitive to any increase in BOD 5 than that treating domestic wastewater. (authors). 7 refs., 7 figs., 5 tabs

Oxygen exchange at gas/oxide interfaces: how the apparent activation energy of the surface exchange coefficient depends on the kinetic regime.

Science.gov (United States)

Fielitz, Peter; Borchardt, Günter

2016-08-10

In the dedicated literature the oxygen surface exchange coefficient KO and the equilibrium oxygen exchange rate [Fraktur R] are considered to be directly proportional to each other regardless of the experimental circumstances. Recent experimental observations, however, contradict the consequences of this assumption. Most surprising is the finding that the apparent activation energy of KO depends dramatically on the kinetic regime in which it has been determined, i.e. surface exchange controlled vs. mixed or diffusion controlled. This work demonstrates how the diffusion boundary condition at the gas/solid interface inevitably entails a correlation between the oxygen surface exchange coefficient KO and the oxygen self-diffusion coefficient DO in the bulk ("on top" of the correlation between KO and [Fraktur R] for the pure surface exchange regime). The model can thus quantitatively explain the range of apparent activation energies measured in the different regimes: in the surface exchange regime the apparent activation energy only contains the contribution of the equilibrium exchange rate, whereas in the mixed or in the diffusion controlled regime the contribution of the oxygen self-diffusivity has also to be taken into account, which may yield significantly higher apparent activation energies and simultaneously quantifies the correlation KO ∝ DO(1/2) observed for a large number of oxides in the mixed or diffusion controlled regime, respectively.

"Non-equilibrium" block copolymer micelles with glassy cores: a predictive approach based on theory of equilibrium micelles.

Science.gov (United States)

Nagarajan, Ramanathan

2015-07-01

Micelles generated in water from most amphiphilic block copolymers are widely recognized to be non-equilibrium structures. Typically, the micelles are prepared by a kinetic process, first allowing molecular scale dissolution of the block copolymer in a common solvent that likes both the blocks and then gradually replacing the common solvent by water to promote the hydrophobic blocks to aggregate and create the micelles. The non-equilibrium nature of the micelle originates from the fact that dynamic exchange between the block copolymer molecules in the micelle and the singly dispersed block copolymer molecules in water is suppressed, because of the glassy nature of the core forming polymer block and/or its very large hydrophobicity. Although most amphiphilic block copolymers generate such non-equilibrium micelles, no theoretical approach to a priori predict the micelle characteristics currently exists. In this work, we propose a predictive approach for non-equilibrium micelles with glassy cores by applying the equilibrium theory of micelles in two steps. In the first, we calculate the properties of micelles formed in the mixed solvent while true equilibrium prevails, until the micelle core becomes glassy. In the second step, we freeze the micelle aggregation number at this glassy state and calculate the corona dimension from the equilibrium theory of micelles. The condition when the micelle core becomes glassy is independently determined from a statistical thermodynamic treatment of diluent effect on polymer glass transition temperature. The predictions based on this "non-equilibrium" model compare reasonably well with experimental data for polystyrene-polyethylene oxide diblock copolymer, which is the most extensively studied system in the literature. In contrast, the application of the equilibrium model to describe such a system significantly overpredicts the micelle core and corona dimensions and the aggregation number. The non-equilibrium model suggests ways to

The Rate-Controlled Constrained-Equilibrium Approach to Far-From-Local-Equilibrium Thermodynamics

Directory of Open Access Journals (Sweden)

Hameed Metghalchi

2012-01-01

Full Text Available The Rate-Controlled Constrained-Equilibrium (RCCE method for the description of the time-dependent behavior of dynamical systems in non-equilibrium states is a general, effective, physically based method for model order reduction that was originally developed in the framework of thermodynamics and chemical kinetics. A generalized mathematical formulation is presented here that allows including nonlinear constraints in non-local equilibrium systems characterized by the existence of a non-increasing Lyapunov functional under the system’s internal dynamics. The generalized formulation of RCCE enables to clarify the essentials of the method and the built-in general feature of thermodynamic consistency in the chemical kinetics context. In this paper, we work out the details of the method in a generalized mathematical-physics framework, but for definiteness we detail its well-known implementation in the traditional chemical kinetics framework. We detail proofs and spell out explicit functional dependences so as to bring out and clarify each underlying assumption of the method. In the standard context of chemical kinetics of ideal gas mixtures, we discuss the relations between the validity of the detailed balance condition off-equilibrium and the thermodynamic consistency of the method. We also discuss two examples of RCCE gas-phase combustion calculations to emphasize the constraint-dependent performance of the RCCE method.

Excess enthalpies and (vapour + liquid) equilibrium data for the binary mixtures of dimethylsulphoxide with ketones

International Nuclear Information System (INIS)

Radhamma, M.; Venkatesu, P.; Rao, M.V. Prabhakara; Prasad, D.H.L.

2007-01-01

Excess enthalpies (H E ), at ambient pressure and T = 298.15 K, have been measured by using a solution calorimeter for the binary liquid mixtures of dimethyl sulphoxide (DMSO) with ketones, as a function of composition. The ketones chosen in the present investigation were methyl ethyl ketone (MEK), methyl isobutyl ketone (MIBK), and cyclohexanone (CH). The H E values are positive over the entire composition range for the three binary mixtures. Furthermore, the (vapour + liquid) equilibrium (VLE) was measured at 715 Torr for these mixtures, of different compositions, with the help of Swietoslawski-ebulliometer. The experimental temperature-mole fraction (t-x) data were used to compute Wilson parameters and then used to calculate the equilibrium vapour-phase compositions as well as the theoretical points for these binary mixtures. These Wilson parameters are used to calculate activity coefficients (γ) and these in turn to calculate excess Gibbs free energy (G E ). The intermolecular interactions and structural effects were analyzed on the basis of the measured and derived properties

Equilibrium ignition for ICF capsules

International Nuclear Information System (INIS)

Lackner, K.S.; Colgate, S.A.; Johnson, N.L.; Kirkpatrick, R.C.; Menikoff, R.; Petschek, A.G.

1993-01-01

There are two fundamentally different approaches to igniting DT fuel in an ICF capsule which can be described as equilibrium and hot spot ignition. In both cases, a capsule which can be thought of as a pusher containing the DT fuel is imploded until the fuel reaches ignition conditions. In comparing high-gain ICF targets using cryogenic DT for a pusher with equilibrium ignition targets using high-Z pushers which contain the radiation. The authors point to the intrinsic advantages of the latter. Equilibrium or volume ignition sacrifices high gain for lower losses, lower ignition temperature, lower implosion velocity and lower sensitivity of the more robust capsule to small fluctuations and asymmetries in the drive system. The reduction in gain is about a factor of 2.5, which is small enough to make the more robust equilibrium ignition an attractive alternative

Numerical Verification Of Equilibrium Chemistry

International Nuclear Information System (INIS)

Piro, Markus; Lewis, Brent; Thompson, William T.; Simunovic, Srdjan; Besmann, Theodore M.

2010-01-01

A numerical tool is in an advanced state of development to compute the equilibrium compositions of phases and their proportions in multi-component systems of importance to the nuclear industry. The resulting software is being conceived for direct integration into large multi-physics fuel performance codes, particularly for providing boundary conditions in heat and mass transport modules. However, any numerical errors produced in equilibrium chemistry computations will be propagated in subsequent heat and mass transport calculations, thus falsely predicting nuclear fuel behaviour. The necessity for a reliable method to numerically verify chemical equilibrium computations is emphasized by the requirement to handle the very large number of elements necessary to capture the entire fission product inventory. A simple, reliable and comprehensive numerical verification method is presented which can be invoked by any equilibrium chemistry solver for quality assurance purposes.

Investigation of equilibrium core by recycling MA and LLFP in fast reactor cycle. 2. Investigation of LLFP confined in Equilibrium Core with element separation

International Nuclear Information System (INIS)

Mizutani, Akihiko; Shono, Akira; Ishikawa, Makoto

2000-02-01

A feasibility study has been performed on a self-consistent fuel cycle system in the nuclear fuel recycle system with fast reactors. In this system, the self-generated MAs (Minor Actinides) and LLFPs (Long-Lived Fission Products) are confined and incinerated in the fast reactor, which is called the 'Equilibrium Core' concept. However, as the isotope separations for selected LLFPs have been assumed in this cycle system, it seems that this assumption is far from realistic one from the viewpoint of economy with respect to the fuel cycle system. In this study, the possibility for realization of the 'Equilibrium Core' concept is evaluated for three fuel types such as oxide, nitride and metallic fuels, provided that the isotopic separation of LLFPs is changed to the element one. This study provides, that is to say, how many LLFP elements can be confined in the 'Equilibrium Core' with element separation. This report examines the nuclear properties of the Equilibrium Core' for various combinations of LLFP incineration schemes from the viewpoints of the risk of geological disposal and the limit in confinable quantity of LLFPs. From the viewpoint of the risk of geological disposal estimated by the retardation factor, it is possible to confine with element separation for Tc, I and Se even in the oxide fueled core. From the standpoint of the limit of confinable amounts of LLFPs, on the other hand, Tc, I, Se, Sn and Cs can be confined with element separate only in case that the nitride fuel is chosen. (author)

Non-equilibrium spectroscopy of high-Tc superconductors

International Nuclear Information System (INIS)

Krasnov, V M

2009-01-01

In superconductors, recombination of two non-equilibrium quasiparticles into a Cooper pair results in emission of excitation that mediates superconductivity. This is the basis of the proposed new type of 'non-equilibrium' spectroscopy of high T c superconductors, which may open a possibility for direct and unambiguous determination of the coupling mechanism of high T c superconductivity. In case of low T c superconductors, the feasibility of such the non-equilibrium spectroscopy was demonstrated in classical phonon generation-detection experiments almost four decades ago. Recently it was demonstrated that a similar technique can be used for high T c superconductors, using natural intrinsic Josephson junctions both for injection of non-equilibrium quasiparticles and for detection of the non-equilibrium radiation. Here I analyze theoretically non-equilibrium phenomena in intrinsic Josephson junctions. It is shown that extreme non-equilibrium state can be achieved at bias equal to integer number of the gap voltage, which can lead to laser-like emission from the stack. I argue that identification of the boson type, constituting this non-equilibrium radiation would unambiguously reveal the coupling mechanism of high Tc superconductors.

Physical phenomena in a low-temperature non-equilibrium plasma and in MHD generators with non-equilibrium conductivity

International Nuclear Information System (INIS)

Velikhov, E.P.; Golubev, V.S.; Dykhne, A.M.

1976-01-01

The paper assesses the position in 1975 of theoretical and experimental work on the physics of a magnetohydrodynamic generator with non-equilibrium plasma conductivity. This research started at the beginning of the 1960s; as work on the properties of thermally non-equilibrium plasma in magnetic fields and also in MHD generator ducts progressed, a number of phenomena were discovered and investigated that had either been unknown in plasma physics or had remained uninvestigated until that time: ionization instability and ionization turbulence of plasma in a magnetic field, acoustic instability of a plasma with anisotropic conductivity, the non-equilibrium ionization wave and the energy balance of a non-equilibrium plasma. At the same time, it was discovered what physical requirements an MHD generator with non-equilibrium conductivity must satisfy to achieve high efficiency in converting the thermal or kinetic energy of the gas flow into electric energy. The experiments on MHD power generation with thermally non-equilibrium plasma carried out up to 1975 indicated that it should be possible to achieve conversion efficiencies of up to 20-30%. (author)

Non-equilibrium dynamics from RPMD and CMD.

Science.gov (United States)

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

2016-11-28

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

Equilibrium sampling of polychlorinated biphenyls in River Elbe sediments--Linking bioaccumulation in fish to sediment contamination.

Science.gov (United States)

Schäfer, Sabine; Antoni, Catherine; Möhlenkamp, Christel; Claus, Evelyn; Reifferscheid, Georg; Heininger, Peter; Mayer, Philipp

2015-11-01

Equilibrium sampling can be applied to measure freely dissolved concentrations (cfree) of hydrophobic organic chemicals (HOCs) that are considered effective concentrations for diffusive uptake and partitioning. It can also yield concentrations in lipids at thermodynamic equilibrium with the sediment (clip⇌sed) by multiplying concentrations in the equilibrium sampling polymer with lipid to polymer partition coefficients. We have applied silicone coated glass jars for equilibrium sampling of seven 'indicator' polychlorinated biphenyls (PCBs) in sediment samples from ten locations along the River Elbe to measure cfree of PCBs and their clip⇌sed. For three sites, we then related clip⇌sed to lipid-normalized PCB concentrations (cbio,lip) that were determined independently by the German Environmental Specimen Bank in common bream, a fish species living in close contact with the sediment: (1) In all cases, cbio,lip were below clip⇌sed, (2) there was proportionality between the two parameters with high R(2) values (0.92-1.00) and (3) the slopes of the linear regressions were very similar between the three stations (0.297; 0.327; 0.390). These results confirm the close link between PCB bioaccumulation and the thermodynamic potential of sediment-associated HOCs for partitioning into lipids. This novel approach gives clearer and more consistent results compared to conventional approaches that are based on total concentrations in sediment and biota-sediment accumulation factors. We propose to apply equilibrium sampling for determining bioavailability and bioaccumulation potential of HOCs, since this technique can provide a thermodynamic basis for the risk assessment and management of contaminated sediments. Copyright © 2015 The Authors. Published by Elsevier Ltd.. All rights reserved.

Equilibrium thermodynamics - Callen's postulational approach

NARCIS (Netherlands)

Jongschaap, R.J.J.; Öttinger, Hans Christian

2001-01-01

In order to provide the background for nonequilibrium thermodynamics, we outline the fundamentals of equilibrium thermodynamics. Equilibrium thermodynamics must not only be obtained as a special case of any acceptable nonequilibrium generalization but, through its shining example, it also elucidates

Determination of absolute internal conversion coefficients using the SAGE spectrometer

Energy Technology Data Exchange (ETDEWEB)

Sorri, J., E-mail: juha.m.t.sorri@jyu.fi [University of Jyvaskyla, Department of Physics, P.O. Box 35, FI-40014 University of Jyvaskyla (Finland); Greenlees, P.T.; Papadakis, P.; Konki, J. [University of Jyvaskyla, Department of Physics, P.O. Box 35, FI-40014 University of Jyvaskyla (Finland); Cox, D.M. [University of Jyvaskyla, Department of Physics, P.O. Box 35, FI-40014 University of Jyvaskyla (Finland); Department of Physics, University of Liverpool, Oxford Street, Liverpool L69 7ZE (United Kingdom); Auranen, K.; Partanen, J.; Sandzelius, M.; Pakarinen, J.; Rahkila, P.; Uusitalo, J. [University of Jyvaskyla, Department of Physics, P.O. Box 35, FI-40014 University of Jyvaskyla (Finland); Herzberg, R.-D. [Department of Physics, University of Liverpool, Oxford Street, Liverpool L69 7ZE (United Kingdom); Smallcombe, J.; Davies, P.J.; Barton, C.J.; Jenkins, D.G. [Department of Physics, University of York, Heslington, York YO10 5DD (United Kingdom)

2016-03-11

A non-reference based method to determine internal conversion coefficients using the SAGE spectrometer is carried out for transitions in the nuclei of {sup 154}Sm, {sup 152}Sm and {sup 166}Yb. The Normalised-Peak-to-Gamma method is in general an efficient tool to extract internal conversion coefficients. However, in many cases the required well-known reference transitions are not available. The data analysis steps required to determine absolute internal conversion coefficients with the SAGE spectrometer are presented. In addition, several background suppression methods are introduced and an example of how ancillary detectors can be used to select specific reaction products is given. The results obtained for ground-state band E2 transitions show that the absolute internal conversion coefficients can be extracted using the methods described with a reasonable accuracy. In some cases of less intense transitions only an upper limit for the internal conversion coefficient could be given.

Determination of absolute internal conversion coefficients using the SAGE spectrometer

International Nuclear Information System (INIS)

Sorri, J.; Greenlees, P.T.; Papadakis, P.; Konki, J.; Cox, D.M.; Auranen, K.; Partanen, J.; Sandzelius, M.; Pakarinen, J.; Rahkila, P.; Uusitalo, J.; Herzberg, R.-D.; Smallcombe, J.; Davies, P.J.; Barton, C.J.; Jenkins, D.G.

2016-01-01

A non-reference based method to determine internal conversion coefficients using the SAGE spectrometer is carried out for transitions in the nuclei of "1"5"4Sm, "1"5"2Sm and "1"6"6Yb. The Normalised-Peak-to-Gamma method is in general an efficient tool to extract internal conversion coefficients. However, in many cases the required well-known reference transitions are not available. The data analysis steps required to determine absolute internal conversion coefficients with the SAGE spectrometer are presented. In addition, several background suppression methods are introduced and an example of how ancillary detectors can be used to select specific reaction products is given. The results obtained for ground-state band E2 transitions show that the absolute internal conversion coefficients can be extracted using the methods described with a reasonable accuracy. In some cases of less intense transitions only an upper limit for the internal conversion coefficient could be given.

Financial markets theory equilibrium, efficiency and information

CERN Document Server

Barucci, Emilio

2017-01-01

This work, now in a thoroughly revised second edition, presents the economic foundations of financial markets theory from a mathematically rigorous standpoint and offers a self-contained critical discussion based on empirical results. It is the only textbook on the subject to include more than two hundred exercises, with detailed solutions to selected exercises. Financial Markets Theory covers classical asset pricing theory in great detail, including utility theory, equilibrium theory, portfolio selection, mean-variance portfolio theory, CAPM, CCAPM, APT, and the Modigliani-Miller theorem. Starting from an analysis of the empirical evidence on the theory, the authors provide a discussion of the relevant literature, pointing out the main advances in classical asset pricing theory and the new approaches designed to address asset pricing puzzles and open problems (e.g., behavioral finance). Later chapters in the book contain more advanced material, including on the role of information in financial markets, non-c...

Equilibrium Sampling to Determine the Thermodynamic Potential for Bioaccumulation of Persistent Organic Pollutants from Sediment

DEFF Research Database (Denmark)

Jahnke, Annika; MacLeod, Matthew; Wickström, Håkan

2014-01-01

Equilibrium partitioning (EqP) theory is currently the most widely used approach for linking sediment pollution by persistent hydrophobic organic chemicals to bioaccumulation. Most applications of the EqP approach assume (I) a generic relationship between organic carbon-normalized chemical...... chemical concentrations in the silicone, and applying lipid/silicone partition ratios to yield concentrations in lipid at thermodynamic equilibrium with the sediment (CLip⇌Sed). Furthermore, we evaluated the validity of assumption II by comparing CLip⇌Sed of selected persistent, bioaccumulative and toxic...... organic chemicals from sediment useful to prioritize management actions to remediate contaminated sites....

Equilibrium and non-equilibrium charge-state distributions of 2.0 MeV/u carbon ions passing through carbon foils

International Nuclear Information System (INIS)

Imai, M.; Sataka, M.; Matsuda, M.; Okayasu, S.; Kawatsura, K.; Takahiro, K.; Komaki, K.; Shibata, H.; Nishio, K.

2015-01-01

Both equilibrium and non-equilibrium charge-state distributions were studied experimentally for 2.0 MeV/u carbon ions after passing through carbon foils. Measured charge-state distribution established the equilibrium at a target thickness of 10 μg/cm 2 and this remained unchanged until a maximum target thickness of 98 μg/cm 2 . The equilibrium charge-state distribution, the equilibrium mean charge-state, and the width and skewness of the equilibrium distribution were compared with predictions using existing semi-empirical formulae as well as simulation results, including the ETACHA code. It was found that charge-state distributions, mean charge states, and distribution widths for C 2+ , C 3+ , and C 4+ incident ions merged into quasi-equilibrium values at a target thickness of 5.7 μg/cm 2 in the pre-equilibrium region and evolved simultaneously to the ‘real equilibrium’ values for all of the initial charge states, including C 5+ and C 6+ ions, as previously demonstrated for sulfur projectile ions at the same velocity (Imai et al., 2009). Two kinds of simulation, ETACHA and solution of rate equations taking only single electron transfers into account, were used, and both of them reproduced the measured charge evolution qualitatively. The quasi-equilibrium behavior could be reproduced with the ETACHA code, but not with solution of elementary rate equations

(Liquid + liquid) equilibrium data of (water + phosphoric acid + solvents) systems at T = (308.2 and 318.2) K

International Nuclear Information System (INIS)

Ghanadzadeh Gilani, H.; Ghanadzadeh Gilani, A.; Shekarsaraee, S.; Uslu, H.

2012-01-01

Highlights: ► Phase equilibria of the (water + PA + solvents) systems were investigated. ► Experimental LLE data were correlated with NRTL and UNIQUAC models. ► Distribution coefficients and separation factors were evaluated. - Abstract: Ternary equilibrium data for the mixtures of {water + phosphoric acid + organic solvent (cyclohexane, methylcyclohexane, and toluene)} were determined at T = (308.2 and 318.2) K and atmospheric pressure. Solubility data were determined by the cloud-point titration method. In order to obtain the tie-line data, the concentration of each phase was determined by acidimetric titration, the Karl–Fischer technique, and refractive index measurements. The experimental tie-line data were correlated using the UNIQUAC and NRTL models. The reliability of the experimental data was determined through the Othmer–Tobias and Hand plots. Distribution coefficients and separation factors were evaluated over the immiscibility regions. The Katritzky LSER model was applied to correlate distribution coefficients and separation factors in these ternary systems.

Organic tank safety project: Equilibrium moisture determination task. FY 1998 annual progress report

International Nuclear Information System (INIS)

Scheele, R.D.; Bredt, P.R.; Sell, R.L.

1998-08-01

During fiscal year 1998, PNNL investigated the effect of P H 2 O at or near maximum tank waste surface temperatures on the equilibrium water content of selected Hanford waste samples. These studies were performed to determine how dry organic-bearing wastes will become if exposed to environmental Hanford water partial pressures. The samples tested were obtained from Organic Watch List Tanks. At 26 C, the lowest temperature used, the water partial pressures ranged from 2 to 22 torr. At 41 C, the highest temperature used, the water partial pressures ranged from 3.5 to 48 torr. When the aliquots exposed to the lowest and highest water partial pressures reached their equilibrium or near-equilibrium water contents, they were exchanged to determine if hysteresis occurred. In some experiments, once equilibrated, aliquots not used in the hysteresis experiments were allowed to equilibrate at room temperature (23 C) until the hysteresis experiments ended; this provides a measure of the effect of temperature

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

Science.gov (United States)

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

2017-04-01

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

Calculation results and experimental testing of doppler feedback coefficients

International Nuclear Information System (INIS)

Yang Shunhai

1989-01-01

The Doppler feedback coefficients are calculated by the interpolation and group collapsing method from multigroup self-shielding factors and infinite dilution cross sections rather than effective resonance integrals by using resonance data base. Since many updated sets of multigroup data are in existence to be selected, the calculation process can be simplified. The heterogeneous effects are taken into account by equivalence relation. The computer code of Doppler feedback coefficients is created on computer CYBER-825 and PDP-11. The results calculated are in good agreement with the experiments

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

Science.gov (United States)

Cianci, Claudia; Smith, Stephen; Grima, Ramon

2016-02-28

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

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

Science.gov (United States)

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

2014-10-07

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

Equilibrium Solubility of CO2 in Alkanolamines

DEFF Research Database (Denmark)

Waseem Arshad, Muhammad; Fosbøl, Philip Loldrup; von Solms, Nicolas

2014-01-01

Equilibrium solubility of CO2 were measured in aqueous solutions of Monoethanolamine (MEA) and N,N-diethylethanolamine(DEEA). Equilibrium cells are generally used for these measurements. In this study, the equilibrium data were measured from the calorimetry. For this purpose a reaction calorimeter...... (model CPA 122 from ChemiSens AB, Sweden) was used. The advantage of this method is being the measurement of both heats of absorption and equilibrium solubility data of CO2 at the same time. The measurements were performed for 30 mass % MEA and 5M DEEA solutions as a function of CO2 loading at three...... different temperatures 40, 80 and 120 ºC. The measured 30 mass % MEA and 5M DEEA data were compared with the literature data obtained from different equilibrium cells which validated the use of calorimeters for equilibrium solubility measurements....

Phase equilibrium condition of marine carbon dioxide hydrate

International Nuclear Information System (INIS)

Sun, Shi-Cai; Liu, Chang-Ling; Ye, Yu-Guang

2013-01-01

Highlights: ► CO 2 hydrate phase equilibrium was studied in simulated marine sediments. ► CO 2 hydrate equilibrium temperature in NaCl and submarine pore water was depressed. ► Coarse-grained silica sand does not affect CO 2 hydrate phase equilibrium. ► The relationship between equilibrium temperature and freezing point was discussed. - Abstract: The phase equilibrium of ocean carbon dioxide hydrate should be understood for ocean storage of carbon dioxide. In this paper, the isochoric multi-step heating dissociation method was employed to investigate the phase equilibrium of carbon dioxide hydrate in a variety of systems (NaCl solution, submarine pore water, silica sand + NaCl solution mixture). The experimental results show that the depression in the phase equilibrium temperature of carbon dioxide hydrate in NaCl solution is caused mainly by Cl − ion. The relationship between the equilibrium temperature and freezing point in NaCl solution was discussed. The phase equilibrium temperature of carbon dioxide hydrate in submarine pore water is shifted by −1.1 K to lower temperature region than that in pure water. However, the phase equilibrium temperature of carbon dioxide hydrate in mixture samples of coarsed-grained silica sand and NaCl solution is in agreement with that in NaCl solution with corresponding concentrations. The relationship between the equilibrium temperature and freezing point in mixture samples was also discussed.

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

Science.gov (United States)

Sousa, Tânia; Domingos, Tiago

2006-11-01

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

Isothermal (vapour + liquid) equilibrium for binary mixtures of polyethylene glycol mono-4-nonylphenyl ether (PEGNPE) with methanol, ethanol, or 2-propanol

International Nuclear Information System (INIS)

Khoiroh, Ianatul; Lee, Ming-Jer

2011-01-01

Highlights: → An autoclave apparatus was used for binary (vapour + liquid) equilibrium data measurement. → The studied systems are polyethylene glycol mono-4-nonylphenyl ether with alcohols. → The saturated pressure data were fitted accurately to the Antoine equation. → The NRTL model correlated well the phase equilibrium data. → The solvent activities have been calculated. - Abstract: Saturated pressures of three binary systems of oligomeric polyethylene glycol mono-4-nonylphenyl ether (PEGNPE) with methanol, ethanol, and 2-propanol have been measured by using an autoclave (vapour + liquid) equilibrium (VLE) apparatus at temperatures ranging from (340 to 455) K and the oligomer content ranging from 0.100 to 0.400 in mole fraction. With a given feed composition, equilibrium pressures were measured at various temperatures to obtain VLE data. The experimental data were fitted to the Antoine equation and also correlated with activity coefficient models, the NRTL and the UNIQUAC. The correlation results showed good agreement between the calculated values and the experimental data. In general, the NRTL model yielded better results. Additionally, the solvent activities were evaluated from the experimental results and were compared with those from the NRTL and the UNIQUAC models.

Helical axis stellarator equilibrium model

International Nuclear Information System (INIS)

Koniges, A.E.; Johnson, J.L.

1985-02-01

An asymptotic model is developed to study MHD equilibria in toroidal systems with a helical magnetic axis. Using a characteristic coordinate system based on the vacuum field lines, the equilibrium problem is reduced to a two-dimensional generalized partial differential equation of the Grad-Shafranov type. A stellarator-expansion free-boundary equilibrium code is modified to solve the helical-axis equations. The expansion model is used to predict the equilibrium properties of Asperators NP-3 and NP-4. Numerically determined flux surfaces, magnetic well, transform, and shear are presented. The equilibria show a toroidal Shafranov shift

Determination of Partition Coefficients of Selected Model Migrants between Polyethylene and Polypropylene and Nanocomposite Polypropylene

Directory of Open Access Journals (Sweden)

Pablo Otero-Pazos

2016-01-01

Full Text Available Studies on nanoparticles have focused the attention of the researchers because they can produce nanocomposites that exhibit unexpected hybrid properties. Polymeric materials are commonly used in food packaging, but from the standpoint of food safety, one of the main concerns on the use of these materials is the potential migration of low molecular substances from the packaging into the food. The key parameters of this phenomenon are the diffusion and partition coefficients. Studies on migration from food packaging with nanomaterials are very scarce. This study is focused on the determination of partition coefficients of different model migrants between the low-density polyethylene (LDPE and polypropylene (PP and between LDPE and nanocomposite polypropylene (naPP. The results show that the incorporation of nanoparticles in polypropylene increases the mass transport of model migrants from LDPE to naPP. This quantity of migrants absorbed into PP and naPP depends partially on the nature of the polymer and slightly on the chemical features of the migrant. Relation (RPP/naPP between partition coefficient KLDPE/PP and partition coefficient KLDPE/naPP at 60°C and 80°C shows that only BHT at 60°C has a RPP/naPP less than 1. On the other hand, bisphenol A has the highest RPP/naPP with approximately 50 times more.

Reynolds number dependency in equilibrium two-dimensional turbulence

Science.gov (United States)

Bracco, A.; McWilliams, J.

2009-04-01

We use the Navier-Stokes equations for barotropic turbulence as a zero-order approximation of chaotic space-time patterns and equilibrium distributions that mimic turbulence in geophysical flows. In this overly-simplified set-up for which smooth-solutions exist, we investigate if is possible to bound the uncertainty associated with the numerical domain discretization, i.e. with the limitation imposed by the Reynolds number range we can explore. To do so we analyze a series of stationary barotropic turbulence simulations spanning a large range of Reynolds numbers and run over a three year period for over 300,000 CPU hours. We find a persistent Reynolds number dependency in the energy power spectra and second order vorticity structure function, while distributions of dynamical quantities such as velocity, vorticity, dissipation rates and others are invariant in shape and have variances scaling with the viscosity coefficient according to simple power-laws. The relevance to this work to the possibility of conceptually reducing uncertainties in climate models will be discussed.

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

Science.gov (United States)

Schmittmann, Beate

2007-03-01

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

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

Science.gov (United States)

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

2011-01-01

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

Coefficient αcc in design value of concrete compressive strength

Directory of Open Access Journals (Sweden)

Goleš Danica

2016-01-01

Full Text Available Coefficient αcc introduces the effects of rate and duration of loading on compressive strength of concrete. These effects may be partially or completely compensated by the increase in concrete strength over time. Selection of the value of this coefficient, in recommended range between 0.8 and 1.0, is carried out through the National Annexes to Eurocode 2. This paper presents some considerations related to the introduction of this coefficient and its value adopted in some European countries. The article considers the effect of the adoption of conservative value αcc=0.85 on design value of compressive and flexural resistance of rectangular cross-section made of normal and high strength concrete. It analyzes the influence of different values of coefficient αcc on the area of reinforcement required to achieve the desired resistance of cross-section.

Disk in a groove with friction: An analysis of static equilibrium and indeterminacy

Science.gov (United States)

Donolato, Cesare

2018-05-01

This note studies the statics of a rigid disk placed in a V-shaped groove with frictional walls and subjected to gravity and a torque. The two-dimensional equilibrium problem is formulated in terms of the angles that contact forces form with the normal to the walls. This approach leads to a single trigonometric equation in two variables whose domain is determined by Coulomb's law of friction. The properties of solutions (existence, uniqueness, or indeterminacy) as functions of groove angle, friction coefficient and applied torque are derived by a simple geometric representation. The results modify some of the conclusions by other authors on the same problem.

Information-theoretic equilibrium and observable thermalization

Science.gov (United States)

Anzà, F.; Vedral, V.

2017-03-01

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

Partial chemical equilibrium in fluid dynamics

International Nuclear Information System (INIS)

Ramshaw, J.D.

1980-01-01

An analysis is given for the flow of a multicomponent fluid in which an arbitrary number of chemical reactions may occur, some of which are in equilibrium while the others proceed kinetically. The primitive equations describing this situation are inconvenient to use because the progress rates omega-dot/sub s/ for the equilibrium reactions are determined implicitly by the associated equilibrium constraint conditions. Two alternative equivalent equation systems that are more pleasant to deal with are derived. In the first system, the omega-dot/sub s/ are eliminated by replacing the transport equations for the chemical species involved in the equilibrium reactions with transport equations for the basic components of which these species are composed. The second system retains the usual species transport equations, but eliminates the nonlinear algebraic equilibrium constraint conditions by deriving an explicit expression for the omega-dot/sub s/. Both systems are specialized to the case of an ideal gas mixture. Considerations involved in solving these equation systems numerically are discussed briefly

Non-equilibrium modelling of distillation

NARCIS (Netherlands)

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

Financial equilibrium with career concerns

Directory of Open Access Journals (Sweden)

Amil Dasgupta

2006-03-01

Full Text Available What are the equilibrium features of a financial market where a sizeable proportion of traders face reputational concerns? This question is central to our understanding of financial markets, which are increasingly dominated by institutional investors. We construct a model of delegated portfolio management that captures key features of the US mutual fund industry and embed it in an asset pricing framework. We thus provide a formal model of financial equilibrium with career concerned agents. Fund managers differ in their ability to understand market fundamentals, and in every period investors choose a fund. In equilibrium, the presence of career concerns induces uninformed fund managers to churn, i.e., to engage in trading even when they face a negative expected return. Churners act as noise traders and enhance the level of trading volume. The equilibrium relationship between fund return and net fund flows displays a skewed shape that is consistent with stylized facts. The robustness of our core results is probed from several angles.

Equilibrium and kinetic study for the adsorption of p-nitrophenol from wastewater using olive cake based activated carbon

International Nuclear Information System (INIS)

Abdel-Ghani, N. T.; Rawash, E. S. A.; El-Chaghaby, G. A.

2016-01-01

The present work was carried out to evaluate the removal of p-nitrophenol by adsorption onto olive cake based activated carbon having a BET surface area of 672 m²/g. The batch adsorption experimental results indicated that the equilibrium time for nitrophenol adsorption by olive cake-based activated carbon was 120 minutes. The adsorption data was modeled by equilibrium and kinetic models. The pseudo- first and second order as well as the Elovichkinetic models were applied to fit the experimental data and the intra particle diffusion model was assessed for describing the mechanism of adsorption. The data were found to be best fitted to the pseudo-second order model with a correlation coefficient (R2=0.986). The intra particle diffusion mechanism also showed a good fit to the experimental data, showing two distinct linear parts assuming that more than one step could be involved in the adsorption of nitrophenol by the activated carbon. The equilibrium study was performed using three models including Langmuir, Freundlich and Temkin. The results revealed that the Temkin equilibrium model is the best model fitting the experimental data (R2=0.944). The results of the present study proved the efficiency of using olive cake based activated carbon as a novel adsorbent for the removal of nitrophenol from aqueous solution.

Calculation of rate coefficients of some proton-transfer ion-molecule reactions in weakly ionized gases

International Nuclear Information System (INIS)

Stiller, W.

1985-01-01

A classical collision theory is used to describe thermal bimolecular rate coefficeints for reaction between positive and negative ions and polar molecules in a carrier gas. Special attention is paid to ion-molecule reaction in which proton transfer occurs. These reactions play an important role in terrestrial plasma devices, in ionosphere, in planetary atmospheres and in interstellar matter. The equilibrium rate coefficients of the reactions are calculated based on a microscopic reactive cross section derived from a long distance polar molecule-ion potential. The results are compared with experimental values of afterglow measurements. (D.Gy.)

Shear viscosity and out of equilibrium dynamics

CERN Document Server

El, Andrej; Xu, Zhe; Greiner, Carsten

2009-01-01

Using Grad’s method, we calculate the entropy production and derive a formula for the second-order shear viscosity coefficient in a one-dimensionally expanding particle system, which can also be considered out of chemical equilibrium. For a one-dimensional expansion of gluon matter with Bjorken boost invariance, the shear tensor and the shear viscosity to entropy density ratio η/s are numerically calculated by an iterative and self-consistent prescription within the second-order Israel-Stewart hydrodynamics and by a microscopic parton cascade transport theory. Compared with η/s obtained using the Navier-Stokes approximation, the present result is about 20% larger at a QCD coupling αs ∼ 0.3 (with η/s ≈ 0.18) and is a factor of 2–3 larger at a small coupling αs ∼ 0.01. We demonstrate an agreement between the viscous hydrodynamic calculations and the microscopic transport results on η/s, except when employing a small αs . On the other hand, we demonstrate that for such small αs , the gluon syst...

Computing Equilibrium Chemical Compositions

Science.gov (United States)

Mcbride, Bonnie J.; Gordon, Sanford

1995-01-01

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

The concept of equilibrium in organization theory

NARCIS (Netherlands)

Gazendam, H.W.M.

1998-01-01

Many organization theories consist of an interpretation frame and an idea about the ideal equilibrium state. This article explains how the equilibrium concept is used in four organization theories: the theories of Fayol, Mintzberg, Morgan, and Volberda. Equilibrium can be defined as balance, fit or

The concept of equilibrium in organization theory

NARCIS (Netherlands)

Gazendam, Henk W.M.

1997-01-01

Many organization theories consist of an interpretation frame and an idea about the ideal equilibrium state. This article explains how the equilibrium concept is used in four organization theories: the theories of Fayol, Mintzberg, Morgan, and Volberda. Equilibrium can be defined as balance, fit or

Estimation of radon emanation coefficient for soil and flyash

International Nuclear Information System (INIS)

Sahu, S.K.; Swarnkar, M.; Ajmal, P.Y.; Pandit, G.G.; Puranik, V.D.

2012-01-01

Since terrestrial materials include radium ( 226 Ra) originating from the decay of uranium ( 238 U), all such materials release radon ( 222 Rn) to varying degrees. When a radium atom decays to radon, the energy generated is strong enough to send the radon atom a distance of about 40 nanometers-this is known as alpha recoil. For a radon atom to escape the radium atom must be within the recoil distance from the grain surface of flyash or soil and the direction of recoil must send the radon atom toward the outside of the grain. Therefore, all of the radon atoms generated by the radium contained in flyash or soil grain are actually not released into pore spaces and mobilized. The fraction of radon atoms generated from radium decay that are released from into flyash or soil pore space is defined as the radon emanation coefficient or emanating power, of the material. Grain size and shape are two of the important factors that control the radon emanation coefficient because they determine in part how much uranium and radium is near enough to the surface of the grain to allow the newly-formed radon to escape into a pore space. In a porous medium, where the radon is in radioactive equilibrium with its parent radium, the emanation coefficient is given by the expression: where C 0 is the undiluted radon activity concentration in the pores of the medium, and C Ra is the radium activity concentration of the sample. The 226 Ra activity concentration of the flyash and soil sample were determined by using the g-spectrometry. C 0 was determined by the can experiment using LR-115 for flyash and soil samples. The C 0 values for flyash and soil samples were found to be 245.7 Bq/m 3 and 714.3 Bq/m 3 respectively. The radon emanation coefficient for flyash was found to be 0.0024 while that for soil was 0.0092. Therefore the soil sample was found to be four times higher radon emanation coefficient than flyash which is in line with the results reported in the literatures. This may suggest

Transport coefficients of liquid CF4 and SF6 computed by molecular dynamics using polycenter Lennard-Jones potentials

Science.gov (United States)

Hoheisel, C.

1989-01-01

For several liquid states of CF4 and SF4, the shear and the bulk viscosity as well as the thermal conductivity were determined by equilibrium molecular dynamics (MD) calculations. Lennard-Jones four- and six-center pair potentials were applied, and the method of constraints was chosen for the MD. The computed Green-Kubo integrands show a steep time decay, and no particular longtime behavior occurs. The molecule number dependence of the results is found to be small, and 3×105 integration steps allow an accuracy of about 10% for the shear viscosity and the thermal conductivity coefficient. Comparison with experimental data shows a fair agreement for CF4, while for SF6 the transport coefficients fall below the experimental ones by about 30%.

Transport coefficients of liquid CF4 and SF6 computed by molecular dynamics using polycenter Lennard-Jones potentials

International Nuclear Information System (INIS)

Hoheisel, C.

1989-01-01

For several liquid states of CF 4 and SF 6 , the shear and the bulk viscosity as well as the thermal conductivity were determined by equilibrium molecular dynamics (MD) calculations. Lennard-Jones four- and six-center pair potentials were applied, and the method of constraints were chosen for the MD. The computed Green-Kubo integrands show a steep time decay, and no particular longtime behavior occurs. The molecule number dependence of the results is found to be small, and 3 x 10 5 integration steps allow an accuracy of about 10% for the shear viscosity and the thermal conductivity coefficient. Comparison with experimental data shows a fair agreement for CF 4 , while for SF 6 the transport coefficients fall below the experimental ones by about 30%

Equilibrium reconstruction in the TCA/Br tokamak

International Nuclear Information System (INIS)

Sa, Wanderley Pires de

1996-01-01

The accurate and rapid determination of the Magnetohydrodynamic (MHD) equilibrium configuration in tokamaks is a subject for the magnetic confinement of the plasma. With the knowledge of characteristic plasma MHD equilibrium parameters it is possible to control the plasma position during its formation using feed-back techniques. It is also necessary an on-line analysis between successive discharges to program external parameters for the subsequent discharges. In this work it is investigated the MHD equilibrium configuration reconstruction of the TCA/BR tokamak from external magnetic measurements, using a method that is able to fast determine the main parameters of discharge. The thesis has two parts. Firstly it is presented the development of an equilibrium code that solves de Grad-Shafranov equation for the TCA/BR tokamak geometry. Secondly it is presented the MHD equilibrium reconstruction process from external magnetic field and flux measurements using the Function Parametrization FP method. this method. This method is based on the statistical analysis of a database of simulated equilibrium configurations, with the goal of obtaining a simple relationship between the parameters that characterize the equilibrium and the measurements. The results from FP are compared with conventional methods. (author)

Phase Equilibrium, Chemical Equilibrium, and a Test of the Third Law: Experiments for Physical Chemistry.

Science.gov (United States)

Dannhauser, Walter

1980-01-01

Described is an experiment designed to provide an experimental basis for a unifying point of view (utilizing theoretical framework and chemistry laboratory experiments) for physical chemistry students. Three experiments are described: phase equilibrium, chemical equilibrium, and a test of the third law of thermodynamics. (Author/DS)

Spontaneity and Equilibrium: Why "?G Equilibrium" Are Incorrect

Science.gov (United States)

Raff, Lionel M.

2014-01-01

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

Equilibrium shoreface profiles

DEFF Research Database (Denmark)

Aagaard, Troels; Hughes, Michael G

2017-01-01

Large-scale coastal behaviour models use the shoreface profile of equilibrium as a fundamental morphological unit that is translated in space to simulate coastal response to, for example, sea level oscillations and variability in sediment supply. Despite a longstanding focus on the shoreface...... profile and its relevance to predicting coastal response to changing environmental conditions, the processes and dynamics involved in shoreface equilibrium are still not fully understood. Here, we apply a process-based empirical sediment transport model, combined with morphodynamic principles to provide......; there is no tuning or calibration and computation times are short. It is therefore easily implemented with repeated iterations to manage uncertainty....

Fundamental functions in equilibrium thermodynamics

NARCIS (Netherlands)

Horst, H.J. ter

In the standard presentations of the principles of Gibbsian equilibrium thermodynamics one can find several gaps in the logic. For a subject that is as widely used as equilibrium thermodynamics, it is of interest to clear up such questions of mathematical rigor. In this paper it is shown that using

46 CFR 42.20-12 - Conditions of equilibrium.

Science.gov (United States)

2010-10-01

... 46 Shipping 2 2010-10-01 2010-10-01 false Conditions of equilibrium. 42.20-12 Section 42.20-12... BY SEA Freeboards § 42.20-12 Conditions of equilibrium. The following conditions of equilibrium are... stability. Through an angle of 20 degrees beyond its position of equilibrium, the vessel must meet the...

Local Equilibrium and Retardation Revisited.

Science.gov (United States)

Hansen, Scott K; Vesselinov, Velimir V

2018-01-01

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

Estimation of coefficient of rolling friction by the evolvent pendulum method

Science.gov (United States)

Alaci, S.; Ciornei, F. C.; Ciogole, A.; Ciornei, M. C.

2017-05-01

The paper presents a method for finding the coefficient of rolling friction using an evolvent pendulum. The pendulum consists in a fixed cylindrical body and a mobile body presenting a plane surface in contact with a cylindrical surface. The mobile body is placed over the fixed one in an equilibrium state; after applying a small impulse, the mobile body oscillates. The motion of the body is video recorded and afterwards the movie is analyzed by frames and the decrease with time of angular amplitude of the pendulum is found. The equation of motion is established for oscillations of the mobile body. The equation of motion, differential nonlinear, is integrated by Runge-Kutta method. Imposing the same damping both to model’s solution and to theoretical model, the value of coefficient of rolling friction is obtained. The last part of the paper presents results for actual pairs of materials. The main advantage of the method is the fact that the dimensions of contact regions are small, of order a few millimeters, and thus is substantially reduced the possibility of variation of mechanical characteristic for the two surfaces.

Teaching Chemical Equilibrium with the Jigsaw Technique

Science.gov (United States)

Doymus, Kemal

2008-03-01

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

Discharge Coefficient of Rectangular Short-Crested Weir with Varying Slope Coefficients

Directory of Open Access Journals (Sweden)

Yuejun Chen

2018-02-01

Full Text Available Rectangular short-crested weirs are widely used for simple structure and high discharge capacity. As one of the most important and influential factors of discharge capacity, side slope can improve the hydraulic characteristics of weirs at special conditions. In order to systemically study the effects of upstream and downstream slope coefficients S1 and S2 on overflow discharge coefficient in a rectangular short-crested weir the Volume of Fluid (VOF method and the Renormalization Group (RNG κ-ε turbulence model are used. In this study, the slope coefficient ranges from V to 3H:1V and each model corresponds to five total energy heads of H0 ranging from 8.0 to 24.0 cm. Comparisons of discharge coefficients and free surface profiles between simulated and laboratory results display a good agreement. The simulated results show that the difference of discharge coefficients will decrease with upstream slopes and increase with downstream slopes as H0 increases. For a given H0, the discharge coefficient has a convex parabolic relation with S1 and a piecewise linearity relation with S2. The maximum discharge coefficient is always obtained at S2 = 0.8. There exists a difference between upstream and downstream slope coefficients in the influence range of free surface curvatures. Furthermore, a proposed discharge coefficient equation by nonlinear regression is a function of upstream and downstream slope coefficients.

Maximin equilibrium

NARCIS (Netherlands)

Ismail, M.S.

2014-01-01

We introduce a new concept which extends von Neumann and Morgenstern's maximin strategy solution by incorporating `individual rationality' of the players. Maximin equilibrium, extending Nash's value approach, is based on the evaluation of the strategic uncertainty of the whole game. We show that

The off-center effect on the diffusion coefficient of Cu+ and Li+ in the KCl lattice

International Nuclear Information System (INIS)

Despa, F.

1994-07-01

It is well known that the diffusion coefficients of the Cu + cation in the NaCl and KCl lattices exceeds by three or four orders of magnitude the corresponding self-diffusion coefficients in the intrinsic temperature regions. This fast diffusion of the Cu + has been explained in many papers as an interstitial diffusion although the optical spectra do not confirm the existence of interstitial Cu + . In this paper we propose a new mechanism for fast diffusion. The model assumes that the equilibrium positions of the cationic impurities are noncentral and that the diffusion proceeds by hopping across the potential barrier along the nonlinear paths with the highest probability. The main result shows that the off-center position enhances considerably the diffusion. Theoretical diffusion coefficients have been obtained by modelling the potential barrier. Changes of the configuration entropy and the vibration spectra due to the presence of the noncentral impurity have been included in the model. We proceeded in the Li + cation case as in the case of Cu + cation. We emphasize the good agreement of the model with the experimental data and we show that if the impurity is placed close to the central site the due diffusion coefficient is close to that for the cationic self-diffusion. (author). 37 refs, 6 figs, 3 tabs

Optimization of two-phase R600a ejector geometries using a non-equilibrium CFD model

International Nuclear Information System (INIS)

Lee, Moon Soo; Lee, Hoseong; Hwang, Yunho; Radermacher, Reinhard; Jeong, Hee-Moon

2016-01-01

Highlights: • Empirical mass transfer coefficient correlation is built based on Weber number. • Developed model is validated in terms of the e and DP. • A set of Pareto solutions is obtained from MOGA based OAAO method. • DP is improved up to 10,379 Pa with the same e of the baseline. • e is enhanced up to 0.782 with the same DP of the baseline case. - Abstract: A vapor compression cycle, which is typically utilized for the heat pump, air conditioning and refrigeration systems, has inherent thermodynamic losses associated with expansion and compression processes. To minimize these losses and improve the energy efficiency of the vapor compression cycle, an ejector can be applied. However, due to the occurrence of complex physics i.e., non-equilibrium flashing compressible flow in the nozzle with possible shock interactions, it has not been feasible to model or optimize the design of a two-phase ejector. In this study, a homogeneous, non-equilibrium, two-phase flow computational fluid dynamics (CFD) model in a commercial code is used with an in-house empirical correlation for the mass transfer coefficient and real gas properties to perform a geometric optimization of a two-phase ejector. The model is first validated with experimental data of an ejector with R600a as the working fluid. After that, the design parameters of the ejector are optimized using multi-objective genetic algorithm (MOGA) based online approximation-assisted optimization (OAAO) approaches to find the maximum performance.

Numerical Study on the Effect of Non-Equilibrium Condensation on Drag Divergence Mach Number in a Transonic Moist Air Flow

Energy Technology Data Exchange (ETDEWEB)

Choi, Seung Min [GyeongBuk Technopark, Gyeongsan (Korea, Republic of); Kang, Hui Bo; Kwon, Young Doo; Kwon, Soon Bum [Kyungpook Nat’l Univ., Daegu (Korea, Republic of)

2016-12-15

In the present study, the effects of non-equilibrium condensation on the drag divergence Mach number with the angle of attack in a transonic 2D moist air flow of NACA0012 are investigated using the TVD finite difference scheme. For the same α, the maximum upstream Mach number of the shock wave, Mmax, and the size of supersonic bubble decrease with the increase in Φ{sub 0}. For the same M{sub ∞}, Φ{sub 0}, and T{sub 0}, the length of the non-equilibrium condensation zone Δ{sub z} decreases with increasing Φ{sub 0}. On the other hand, because of the attenuating effect of non-equilibrium condensation on wave drag, which is related to the interaction between the shock wave and the boundary layer, the drag coefficient C{sub D} decreases with an increase in Φ{sub 0} for the same M{sub ∞} and α. For the same α, M{sub D} increases with increasing Φ{sub 0}, while M{sub D} decreases with an increase in α.

Collapse and equilibrium of rotating, adiabatic clouds

International Nuclear Information System (INIS)

Boss, A.P.

1980-01-01

A numerical hydrodynamics computer code has been used to follow the collapse and establishment of equilibrium of adiabatic gas clouds restricted to axial symmetry. The clouds are initially uniform in density and rotation, with adiabatic exponents γ=5/3 and 7/5. The numerical technique allows, for the first time, a direct comparison to be made between the dynamic collapse and approach to equilibrium of unconstrained clouds on the one hand, and the results for incompressible, uniformly rotating equilibrium clouds, and the equilibrium structures of differentially rotating polytropes, on the other hand

Isothermal (vapour + liquid) equilibrium data for binary systems of (n-hexane + CO2 or CHF3)

International Nuclear Information System (INIS)

Williams-Wynn, Mark D.; Naidoo, Paramespri; Ramjugernath, Deresh

2016-01-01

Highlights: • (Static-analytic + static-synthetic) phase equilibrium measurements. • Binary VLE data for (CO 2 + n-hexane) and (trifluoromethane + n-hexane). • Thermodynamic models were fitted to the experimental data. • Liquid–liquid immiscibility occurred with (trifluoromethane + n-hexane) system. - Abstract: The (vapour + liquid) equilibrium (VLE) was measured for the (carbon dioxide + n-hexane) binary system at temperatures between T = (303.1 and 323.1) K. In addition, VLE and (vapour + liquid + liquid) equilibria (VLLE) were determined for the (trifluoromethane + n-hexane) binary system at temperatures between T = (272.9 and 313.3) K and pressures in the range of P = (1.0 to 5.7) MPa. Measurements were undertaken in a static-analytic apparatus, with verification of experimental values undertaken using a static-synthetic equilibrium cell to measure bubble point pressures at several compositions. The phase equilibrium results were modelled with the Peng–Robinson equation of state with the Mathias–Copeman alpha function, coupled with the Wong–Sandler mixing rules. Regression of the data was performed with the NRTL and the UNIQUAC activity coefficient models with the Wong–Sandler mixing rules, and the performance of the models was compared. Critical loci for both systems were estimated, using the calculation procedures of Ungerer et al. and Heidemann and Khalil. For the (trifluoromethane + n-hexane) system, liquid–liquid immiscibility was experienced at the lowest temperature measured (T = 272.9 K). At higher temperatures, no immiscibility was visible during the measurements; however, the models continued to predict a miscibility gap.

Non-Equilibrium Thermodynamics of Self-Replicating Protocells

DEFF Research Database (Denmark)

Fellermann, Harold; Corominas-Murtra, Bernat; Hansen, Per Lyngs

2018-01-01

We provide a non-equilibrium thermodynamic description of the life-cycle of a droplet based, chemically feasible, system of protocells. By coupling the protocells metabolic kinetics with its thermodynamics, we demonstrate how the system can be driven out of equilibrium to ensure protocell growth...... and replication. This coupling allows us to derive the equations of evolution and to rigorously demonstrate how growth and replication life-cycle can be understood as a non-equilibrium thermodynamic cycle. The process does not appeal to genetic information or inheritance, and is based only on non......-equilibrium physics considerations. Our non-equilibrium thermodynamic description of simple, yet realistic, processes of protocell growth and replication, represents an advance in our physical understanding of a central biological phenomenon both in connection to the origin of life and for modern biology....

Adsorption of selected emerging contaminants onto PAC and GAC: Equilibrium isotherms, kinetics, and effect of the water matrix.

Science.gov (United States)

Real, Francisco J; Benitez, F Javier; Acero, Juan L; Casas, Francisco

2017-07-03

The removal of three emerging contaminants (ECs) (amitriptyline hydrochloride (AH), methyl salicylate (MS) and 2-phenoxyethanol (PE)) dissolved in several water matrices by means of their adsorption onto powdered activated carbon (PAC) and granular activated carbon (GAC) has been investigated. When dissolved in ultrapure water, adsorption of the ECs followed the trend of AH > MS > PE, with a positive effect of the adsorbent dose. According to the analysis of the adsorption isotherms and adsorption kinetics, PAC showed strongly higher adsorption efficiency in both capacity and velocity of the adsorption, in agreement with its higher mesoporosity. Equilibrium isotherm data were fitted by Langmuir and Freundlich models. Pseudo-second order kinetics modeled very successfully the adsorption process. Finally, the effect of the presence of dissolved organic matter (DOM) in the water matrices (ultrapure water, surface water and two effluents from wastewater treatment plants) on the adsorption of the selected ECs onto PAC was established, as well as its performance on the removal of water quality parameters. Results show a negative effect of the DOM content on the adsorption efficiency. Over 50% of organic matter was removed with high PAC doses, revealing that adsorption onto PAC is an effective technology to remove both micro-pollutants and DOM from water matrices.

Relation between absorbed dose, charged particle equilibrium and nuclear transformations: A non-equilibrium thermodynamics point of view

International Nuclear Information System (INIS)

Alvarez-Romero, J. T.

2006-01-01

We present a discussion to show that the absorbed dose D is a time-dependent function. This time dependence is demonstrated based on the concepts of charged particle equilibrium and on radiation equilibrium within the context of thermodynamic non-equilibrium. In the latter, the time dependence is due to changes of the rest mass energy of the nuclei and elementary particles involved in the terms ΣQ and Q that appear in the definitions of energy imparted ε and energy deposit ε i , respectively. In fact, nothing is said about the averaging operation of the non-stochastic quantity mean energy imparted ε-bar, which is used in the definition of D according to ICRU 60. It is shown in this research that the averaging operation necessary to define the ε-bar employed to get D cannot be performed with an equilibrium statistical operator ρ(r) as could be expected. Rather, the operation has to be defined with a time-dependent non-equilibrium statistical operator (r, t) therefore, D is a time-dependent function D(r, t). (authors)

Intermittent many-body dynamics at equilibrium

Science.gov (United States)

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

2017-06-01

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

Dissipative particle dynamics: Systematic parametrization using water-octanol partition coefficients

Science.gov (United States)

Anderson, Richard L.; Bray, David J.; Ferrante, Andrea S.; Noro, Massimo G.; Stott, Ian P.; Warren, Patrick B.

2017-09-01

We present a systematic, top-down, thermodynamic parametrization scheme for dissipative particle dynamics (DPD) using water-octanol partition coefficients, supplemented by water-octanol phase equilibria and pure liquid phase density data. We demonstrate the feasibility of computing the required partition coefficients in DPD using brute-force simulation, within an adaptive semi-automatic staged optimization scheme. We test the methodology by fitting to experimental partition coefficient data for twenty one small molecules in five classes comprising alcohols and poly-alcohols, amines, ethers and simple aromatics, and alkanes (i.e., hexane). Finally, we illustrate the transferability of a subset of the determined parameters by calculating the critical micelle concentrations and mean aggregation numbers of selected alkyl ethoxylate surfactants, in good agreement with reported experimental values.

Controlling competing electronic orders via non-equilibrium acoustic phonons

Science.gov (United States)

Schuett, Michael; Orth, Peter; Levchenko, Alex; Fernandes, Rafael

The interplay between multiple electronic orders is a hallmark of strongly correlated systems displaying unconventional superconductivity. While doping, pressure, and magnetic field are the standard knobs employed to assess these different phases, ultrafast pump-and-probe techniques opened a new window to probe these systems. Recent examples include the ultrafast excitation of coherent optical phonons coupling to electronic states in cuprates and iron pnictides. In this work, we demonstrate theoretically that non-equilibrium acoustic phonons provide a promising framework to manipulate competing electronic phases and favor unconventional superconductivity over other states. In particular, we show that electrons coupled to out-of-equilibrium anisotropic acoustic phonons enter a steady state in which the effective electronic temperature varies around the Fermi surface. Such a momentum-dependent temperature can then be used to selectively heat electronic states that contribute primarily to density-wave instabilities, reducing their competition with superconductivity. We illustrate this phenomenon by computing the microscopic steady-state phase diagram of the iron pnictides, showing that superconductivity is enhanced with respect to the competing antiferromagnetic phase.

Equilibrium calculations, ch. 6

International Nuclear Information System (INIS)

Deursen, A.P.J. van

1976-01-01

A calculation is presented of dimer intensities obtained in supersonic expansions. There are two possible limiting considerations; the dimers observed are already present in the source, in thermodynamic equilibrium, and are accelerated in the expansion. Destruction during acceleration is neglected, as are processes leading to newly formed dimers. On the other hand one can apply a kinetic approach, where formation and destruction processes are followed throughout the expansion. The difficulty of this approach stems from the fact that the density, temperature and rate constants have to be known at all distances from the nozzle. The simple point of view has been adopted and the measured dimer intensities are compared with the equilibrium concentration in the source. The comparison is performed under the assumption that the detection efficiency for dimers is twice the detection efficiency for monomers. The experimental evidence against the simple point of view that the dimers of the onset region are formed in the source already, under equilibrium conditions, is discussed. (Auth.)

Stochastic linearization of turbulent dynamics of dispersive waves in equilibrium and non-equilibrium state

International Nuclear Information System (INIS)

Jiang, Shixiao W; Lu, Haihao; Zhou, Douglas; Cai, David

2016-01-01

Characterizing dispersive wave turbulence in the long time dynamics is central to understanding of many natural phenomena, e.g., in atmosphere ocean dynamics, nonlinear optics, and plasma physics. Using the β -Fermi–Pasta–Ulam nonlinear system as a prototypical example, we show that in thermal equilibrium and non-equilibrium steady state the turbulent state even in the strongly nonlinear regime possesses an effective linear stochastic structure in renormalized normal variables. In this framework, we can well characterize the spatiotemporal dynamics, which are dominated by long-wavelength renormalized waves. We further demonstrate that the energy flux is nearly saturated by the long-wavelength renormalized waves in non-equilibrium steady state. The scenario of such effective linear stochastic dynamics can be extended to study turbulent states in other nonlinear wave systems. (paper)

Chemical equilibrium model for high- Tc and heavy fermion superconductors: the density of states

International Nuclear Information System (INIS)

Kallio, A.; Hissa, J.; Hayrynen, T.; Braysy, V.; Sakkinen, T.

1998-01-01

The chemical equilibrium model is based on the idea of correlated electron pairs, which in singlet state can exist as quasimolecules in the superfluid and normal states of a superconductor. These preformed pairs are bosons which can undergo a Bose-Einstein condensation in analogy with the superfluidity of 4 He+ 3 He-mixture. The bosons (B ++ ) and the fermions (h + ) are in chemical equilibrium with respect to the reaction B ++ ↔ 2h + , at any temperature. The mean densities of bosons and fermions (quasiholes) n B (T) and n h (T) are determined from the thermodynamics of the equilibrium reaction in terms of a single function f(T). By thermodynamics the function f(T) is connected to equilibrium constant φ(T) by 1-f(T) = [1 + φ(T)] -1/2 . Using a simple power law, known to be valid near T = 0, for the chemical constant φ(T) α/t 2γ , t = T/T*, the mean density of quasiholes is given in closed form. This enables one to calculate the corresponding density of states (DOS) D(E) N s /N(0), by solving an integral equation. The NIS- tunneling conductivity near T = 0, given by D(E) compares well with the most recent experiments: D(E) ∼ E γ , for small E and a finite maximum of right size, corresponding to 'finite quasiparticle lifetime'. The corresponding SIS-tunneling conductivity is obtained from a simple convolution and is also in agreement with recent break junction experiments of Hancotte et al. The position of the maximum can be used to obtain the scaling temperature T*, which comes close to the one measured by Hall coefficient in the normal state. A simple explanation for the spingap effect in NMR is given. (Copyright (1998) World Scientific Publishing Co. Pte. Ltd)

Tracking Equilibrium and Nonequilibrium Shifts in Data with TREND.

Science.gov (United States)

Xu, Jia; Van Doren, Steven R

2017-01-24

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

Equilibrium beam distribution in an electron storage ring near linear synchrobetatron coupling resonances

Directory of Open Access Journals (Sweden)

Boaz Nash

2006-03-01

Full Text Available Linear dynamics in a storage ring can be described by the one-turn map matrix. In the case of a resonance where two of the eigenvalues of this matrix are degenerate, a coupling perturbation causes a mixing of the uncoupled eigenvectors. A perturbation formalism is developed to find eigenvalues and eigenvectors of the one-turn map near such a linear resonance. Damping and diffusion due to synchrotron radiation can be obtained by integrating their effects over one turn, and the coupled eigenvectors can be used to find the coupled damping and diffusion coefficients. Expressions for the coupled equilibrium emittances and beam distribution moments are then derived. In addition to the conventional instabilities at the sum, integer, and half-integer resonances, it is found that the coupling can cause an instability through antidamping near a sum resonance even when the symplectic dynamics are stable. As one application of this formalism, the case of linear synchrobetatron coupling is analyzed where the coupling is caused by dispersion in the rf cavity, or by a crab cavity. Explicit closed-form expressions for the sum/difference resonances are given along with the integer/half-integer resonances. The integer and half-integer resonances caused by coupling require particular care. We find an example of this with the case of a crab cavity for the integer resonance of the synchrotron tune. Whether or not there is an instability is determined by the value of the horizontal betatron tune, a unique feature of these coupling-caused integer or half-integer resonances. Finally, the coupled damping and diffusion coefficients along with the equilibrium invariants and projected emittances are plotted as a function of the betatron and synchrotron tunes for an example storage ring based on PEP-II.

Equilibrium Dialysis

African Journals Online (AJOL)

context of antimicrobial therapy in malnutrition. Dialysis has in the past presented technical problems, being complicated and time-consuming. A new dialysis system based on the equilibrium technique has now become available, and it is the principles and practical application of this apparatus (Kontron Diapack; Kontron.

Quantum corrections to the stress-energy tensor in thermodynamic equilibrium with acceleration

Science.gov (United States)

Becattini, F.; Grossi, E.

2015-08-01

We show that the stress-energy tensor has additional terms with respect to the ideal form in states of global thermodynamic equilibrium in flat spacetime with nonvanishing acceleration and vorticity. These corrections are of quantum origin and their leading terms are second order in the gradients of the thermodynamic fields. Their relevant coefficients can be expressed in terms of correlators of the stress-energy tensor operator and the generators of the Lorentz group. With respect to previous assessments, we find that there are more second-order coefficients and that all thermodynamic functions including energy density receive acceleration and vorticity dependent corrections. Notably, also the relation between ρ and p , that is, the equation of state, is affected by acceleration and vorticity. We have calculated the corrections for a free real scalar field—both massive and massless—and we have found that they increase, particularly for a massive field, at very high acceleration and vorticity and very low temperature. Finally, these nonideal terms depend on the explicit form of the stress-energy operator, implying that different stress-energy tensors of the scalar field—canonical or improved—are thermodynamically inequivalent.

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.

The critical role of logarithmic transformation in Nernstian equilibrium potential calculations.