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

NASA Astrophysics Data System (ADS)

Liu, Zhiyuan; Meng, Qiang

2014-05-01

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

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

DTIC Science & Technology

2016-02-29

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

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

PubMed

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

2007-06-16

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

Near-equilibrium dumb-bell-shaped figures for cohesionless small bodies

NASA Astrophysics Data System (ADS)

Descamps, Pascal

2016-02-01

In a previous paper (Descamps, P. [2015]. Icarus 245, 64-79), we developed a specific method aimed to retrieve the main physical characteristics (shape, density, surface scattering properties) of highly elongated bodies from their rotational lightcurves through the use of dumb-bell-shaped equilibrium figures. The present work is a test of this method. For that purpose we introduce near-equilibrium dumb-bell-shaped figures which are base dumb-bell equilibrium shapes modulated by lognormal statistics. Such synthetic irregular models are used to generate lightcurves from which our method is successfully applied. Shape statistical parameters of such near-equilibrium dumb-bell-shaped objects are in good agreement with those calculated for example for the Asteroid (216) Kleopatra from its dog-bone radar model. It may suggest that such bilobed and elongated asteroids can be approached by equilibrium figures perturbed be the interplay with a substantial internal friction modeled by a Gaussian random sphere.

Dynamical analysis of a fractional SIR model with birth and death on heterogeneous complex networks

NASA Astrophysics Data System (ADS)

Huo, Jingjing; Zhao, Hongyong

2016-04-01

In this paper, a fractional SIR model with birth and death rates on heterogeneous complex networks is proposed. Firstly, we obtain a threshold value R0 based on the existence of endemic equilibrium point E∗, which completely determines the dynamics of the model. Secondly, by using Lyapunov function and Kirchhoff's matrix tree theorem, the globally asymptotical stability of the disease-free equilibrium point E0 and the endemic equilibrium point E∗ of the model are investigated. That is, when R0 < 1, the disease-free equilibrium point E0 is globally asymptotically stable and the disease always dies out; when R0 > 1, the disease-free equilibrium point E0 becomes unstable and in the meantime there exists a unique endemic equilibrium point E∗, which is globally asymptotically stable and the disease is uniformly persistent. Finally, the effects of various immunization schemes are studied and compared. Numerical simulations are given to demonstrate the main results.

Economic planning and equilibrium growth of human resources and capital in health-care sector: Case study of Iran.

PubMed

Mahboobi-Ardakan, Payman; Kazemian, Mahmood; Mehraban, Sattar

2017-01-01

During different planning periods, human resources factor has been considerably increased in the health-care sector. The main goal is to determine economic planning conditions and equilibrium growth for services level and specialized workforce resources in health-care sector and also to determine the gap between levels of health-care services and specialized workforce resources in the equilibrium growth conditions and their available levels during the periods of the first to fourth development plansin Iran. In the study after data collection, econometric methods and EViews version 8.0 were used for data processing. The used model was based on neoclassical economic growth model. The results indicated that during the former planning periods, although specialized workforce has been increased significantly in health-care sector, lack of attention to equilibrium growth conditions caused imbalance conditions for product level and specialized workforce in health-care sector. In the past development plans for health services, equilibrium conditions based on the full employment in the capital stock, and specialized labor are not considered. The government could act by choosing policies determined by the growth model to achieve equilibrium level in the field of human resources and services during the next planning periods.

Spread of Ebola disease with susceptible exposed infected isolated recovered (SEIIhR) model

NASA Astrophysics Data System (ADS)

Azizah, Afina; Widyaningsih, Purnami; Retno Sari Saputro, Dewi

2017-06-01

Ebola is a deadly infectious disease and has caused an epidemic on several countries in West Africa. Mathematical modeling to study the spread of Ebola disease has been developed, including through models susceptible infected removed (SIR) and susceptible exposed infected removed (SEIR). Furthermore, susceptible exposed infected isolated recovered (SEIIhR) model has been derived. The aims of this research are to derive SEIIhR model for Ebola disease, to determine the patterns of its spread, to determine the equilibrium point and stability of the equilibrium point using phase plane analysis, and also to apply the SEIIhR model on Ebola epidemic in Sierra Leone in 2014. The SEIIhR model is a differential equation system. Pattern of ebola disease spread with SEIIhR model is solution of the differential equation system. The equilibrium point of SEIIhR model is unique and it is a disease-free equilibrium point that stable. Application of the model is based on the data Ebola epidemic in Sierra Leone. The free-disease equilibrium point (Se; Ee; Ie; Ihe; Re )=(5743865, 0, 0, 0, 0) is stable.

Improving the Efficiency of Non-equilibrium Sampling in the Aqueous Environment via Implicit-Solvent Simulations.

PubMed

Liu, Hui; Chen, Fu; Sun, Huiyong; Li, Dan; Hou, Tingjun

2017-04-11

By means of estimators based on non-equilibrium work, equilibrium free energy differences or potentials of mean force (PMFs) of a system of interest can be computed from biased molecular dynamics (MD) simulations. The approach, however, is often plagued by slow conformational sampling and poor convergence, especially when the solvent effects are taken into account. Here, as a possible way to alleviate the problem, several widely used implicit-solvent models, which are derived from the analytic generalized Born (GB) equation and implemented in the AMBER suite of programs, were employed in free energy calculations based on non-equilibrium work and evaluated for their abilities to emulate explicit water. As a test case, pulling MD simulations were carried out on an alanine polypeptide with different solvent models and protocols, followed by comparisons of the reconstructed PMF profiles along the unfolding coordinate. The results show that when employing the non-equilibrium work method, sampling with an implicit-solvent model is several times faster and, more importantly, converges more rapidly than that with explicit water due to reduction of dissipation. Among the assessed GB models, the Neck variants outperform the OBC and HCT variants in terms of accuracy, whereas their computational costs are comparable. In addition, for the best-performing models, the impact of the solvent-accessible surface area (SASA) dependent nonpolar solvation term was also examined. The present study highlights the advantages of implicit-solvent models for non-equilibrium sampling.

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

PubMed

Ispolatov, Iaroslav; Madhok, Vaibhav; Doebeli, Michael

2016-02-07

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

Communication: Introducing prescribed biases in out-of-equilibrium Markov models

NASA Astrophysics Data System (ADS)

Dixit, Purushottam D.

2018-03-01

Markov models are often used in modeling complex out-of-equilibrium chemical and biochemical systems. However, many times their predictions do not agree with experiments. We need a systematic framework to update existing Markov models to make them consistent with constraints that are derived from experiments. Here, we present a framework based on the principle of maximum relative path entropy (minimum Kullback-Leibler divergence) to update Markov models using stationary state and dynamical trajectory-based constraints. We illustrate the framework using a biochemical model network of growth factor-based signaling. We also show how to find the closest detailed balanced Markov model to a given Markov model. Further applications and generalizations are discussed.

Predicting paddlefish roe yields using an extension of the Beverton–Holt equilibrium yield-per-recruit model

USGS Publications Warehouse

Colvin, M.E.; Bettoli, Phillip William; Scholten, G.D.

2013-01-01

Equilibrium yield models predict the total biomass removed from an exploited stock; however, traditional yield models must be modified to simulate roe yields because a linear relationship between age (or length) and mature ovary weight does not typically exist. We extended the traditional Beverton-Holt equilibrium yield model to predict roe yields of Paddlefish Polyodon spathula in Kentucky Lake, Tennessee-Kentucky, as a function of varying conditional fishing mortality rates (10-70%), conditional natural mortality rates (cm; 9% and 18%), and four minimum size limits ranging from 864 to 1,016mm eye-to-fork length. These results were then compared to a biomass-based yield assessment. Analysis of roe yields indicated the potential for growth overfishing at lower exploitation rates and smaller minimum length limits than were suggested by the biomass-based assessment. Patterns of biomass and roe yields in relation to exploitation rates were similar regardless of the simulated value of cm, thus indicating that the results were insensitive to changes in cm. Our results also suggested that higher minimum length limits would increase roe yield and reduce the potential for growth overfishing and recruitment overfishing at the simulated cm values. Biomass-based equilibrium yield assessments are commonly used to assess the effects of harvest on other caviar-based fisheries; however, our analysis demonstrates that such assessments likely underestimate the probability and severity of growth overfishing when roe is targeted. Therefore, equilibrium roe yield-per-recruit models should also be considered to guide the management process for caviar-producing fish species.

System-Wide Water Resources Program Nutrient Sub-Model (SWWRP-NSM) Version 1.1

DTIC Science & Technology

2008-09-01

species including crops, native grasses, and trees . The process descriptions utilize a single plant growth model to simulate all types of land covers...characteristics: • Multi- species , multi-phase, and multi-reaction system • Fast (equilibrium-based) and slow (non-equilibrium-based or rate- based...Transformation and loading of N and P species in the overland flow • Simulation of the N and P cycle in the water column (both overland and

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

NASA Astrophysics Data System (ADS)

Svendsen, Bob; Shanthraj, Pratheek; Raabe, Dierk

2018-03-01

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

Development and validation of a comprehensive model for map of fruits based on enzyme kinetics theory and arrhenius relation.

PubMed

Mangaraj, S; K Goswami, T; Mahajan, P V

2015-07-01

MAP is a dynamic system where respiration of the packaged product and gas permeation through the packaging film takes place simultaneously. The desired level of O2 and CO2 in a package is achieved by matching film permeation rates for O2 and CO2 with respiration rate of the packaged product. A mathematical model for MAP of fresh fruits applying enzyme kinetics based respiration equation coupled with the Arrhenious type model was developed. The model was solved numerically using MATLAB programme. The model was used to determine the time to reach to the equilibrium concentration inside the MA package and the level of O2 and CO2 concentration at equilibrium state. The developed model for prediction of equilibrium O2 and CO2 concentration was validated using experimental data for MA packaging of apple, guava and litchi.

Thermodynamic evolution far from equilibrium

NASA Astrophysics Data System (ADS)

Khantuleva, Tatiana A.

2018-05-01

The presented model of thermodynamic evolution of an open system far from equilibrium is based on the modern results of nonequilibrium statistical mechanics, the nonlocal theory of nonequilibrium transport developed by the author and the Speed Gradient principle introduced in the theory of adaptive control. Transition to a description of the system internal structure evolution at the mesoscopic level allows a new insight at the stability problem of non-equilibrium processes. The new model is used in a number of specific tasks.

Performance Modeling of Experimental Laser Lightcrafts

NASA Technical Reports Server (NTRS)

Wang, Ten-See; Chen, Yen-Sen; Liu, Jiwen; Myrabo, Leik N.; Mead, Franklin B., Jr.; Turner, Jim (Technical Monitor)

2001-01-01

A computational plasma aerodynamics model is developed to study the performance of a laser propelled Lightcraft. The computational methodology is based on a time-accurate, three-dimensional, finite-difference, chemically reacting, unstructured grid, pressure-based formulation. The underlying physics are added and tested systematically using a building-block approach. The physics modeled include non-equilibrium thermodynamics, non-equilibrium air-plasma finite-rate kinetics, specular ray tracing, laser beam energy absorption and refraction by plasma, non-equilibrium plasma radiation, and plasma resonance. A series of transient computations are performed at several laser pulse energy levels and the simulated physics are discussed and compared with those of tests and literatures. The predicted coupling coefficients for the Lightcraft compared reasonably well with those of tests conducted on a pendulum apparatus.

Mesoscale Modeling of LX-17 Under Isentropic Compression

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

Springer, H K; Willey, T M; Friedman, G

Mesoscale simulations of LX-17 incorporating different equilibrium mixture models were used to investigate the unreacted equation-of-state (UEOS) of TATB. Candidate TATB UEOS were calculated using the equilibrium mixture models and benchmarked with mesoscale simulations of isentropic compression experiments (ICE). X-ray computed tomography (XRCT) data provided the basis for initializing the simulations with realistic microstructural details. Three equilibrium mixture models were used in this study. The single constituent with conservation equations (SCCE) model was based on a mass-fraction weighted specific volume and the conservation of mass, momentum, and energy. The single constituent equation-of-state (SCEOS) model was based on a mass-fraction weightedmore » specific volume and the equation-of-state of the constituents. The kinetic energy averaging (KEA) model was based on a mass-fraction weighted particle velocity mixture rule and the conservation equations. The SCEOS model yielded the stiffest TATB EOS (0.121{micro} + 0.4958{micro}{sup 2} + 2.0473{micro}{sup 3}) and, when incorporated in mesoscale simulations of the ICE, demonstrated the best agreement with VISAR velocity data for both specimen thicknesses. The SCCE model yielded a relatively more compliant EOS (0.1999{micro}-0.6967{micro}{sup 2} + 4.9546{micro}{sup 3}) and the KEA model yielded the most compliant EOS (0.1999{micro}-0.6967{micro}{sup 2}+4.9546{micro}{sup 3}) of all the equilibrium mixture models. Mesoscale simulations with the lower density TATB adiabatic EOS data demonstrated the least agreement with VISAR velocity data.« less

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

PubMed

Nagarajan, Ramanathan

2015-07-01

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

Economic planning and equilibrium growth of human resources and capital in health-care sector: Case study of Iran

PubMed Central

Mahboobi-Ardakan, Payman; Kazemian, Mahmood; Mehraban, Sattar

2017-01-01

CONTEXT: During different planning periods, human resources factor has been considerably increased in the health-care sector. AIMS: The main goal is to determine economic planning conditions and equilibrium growth for services level and specialized workforce resources in health-care sector and also to determine the gap between levels of health-care services and specialized workforce resources in the equilibrium growth conditions and their available levels during the periods of the first to fourth development plansin Iran. MATERIALS AND METHODS: In the study after data collection, econometric methods and EViews version 8.0 were used for data processing. The used model was based on neoclassical economic growth model. RESULTS: The results indicated that during the former planning periods, although specialized workforce has been increased significantly in health-care sector, lack of attention to equilibrium growth conditions caused imbalance conditions for product level and specialized workforce in health-care sector. CONCLUSIONS: In the past development plans for health services, equilibrium conditions based on the full employment in the capital stock, and specialized labor are not considered. The government could act by choosing policies determined by the growth model to achieve equilibrium level in the field of human resources and services during the next planning periods. PMID:28616419

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

PubMed

Netz, Roland R

2018-05-14

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

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

NASA Astrophysics Data System (ADS)

Netz, Roland R.

2018-05-01

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

Reduced-order model based feedback control of the modified Hasegawa-Wakatani model

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

Goumiri, I. R.; Rowley, C. W.; Ma, Z.

2013-04-15

In this work, the development of model-based feedback control that stabilizes an unstable equilibrium is obtained for the Modified Hasegawa-Wakatani (MHW) equations, a classic model in plasma turbulence. First, a balanced truncation (a model reduction technique that has proven successful in flow control design problems) is applied to obtain a low dimensional model of the linearized MHW equation. Then, a model-based feedback controller is designed for the reduced order model using linear quadratic regulators. Finally, a linear quadratic Gaussian controller which is more resistant to disturbances is deduced. The controller is applied on the non-reduced, nonlinear MHW equations to stabilizemore » the equilibrium and suppress the transition to drift-wave induced turbulence.« less

Modeling the Non-Equilibrium Process of the Chemical Adsorption of Ammonia on GaN(0001) Reconstructed Surfaces Based on Steepest-Entropy-Ascent Quantum Thermodynamics.

PubMed

Kusaba, Akira; Li, Guanchen; von Spakovsky, Michael R; Kangawa, Yoshihiro; Kakimoto, Koichi

2017-08-15

Clearly understanding elementary growth processes that depend on surface reconstruction is essential to controlling vapor-phase epitaxy more precisely. In this study, ammonia chemical adsorption on GaN(0001) reconstructed surfaces under metalorganic vapor phase epitaxy (MOVPE) conditions (3Ga-H and N ad -H + Ga-H on a 2 × 2 unit cell) is investigated using steepest-entropy-ascent quantum thermodynamics (SEAQT). SEAQT is a thermodynamic-ensemble based, first-principles framework that can predict the behavior of non-equilibrium processes, even those far from equilibrium where the state evolution is a combination of reversible and irreversible dynamics. SEAQT is an ideal choice to handle this problem on a first-principles basis since the chemical adsorption process starts from a highly non-equilibrium state. A result of the analysis shows that the probability of adsorption on 3Ga-H is significantly higher than that on N ad -H + Ga-H. Additionally, the growth temperature dependence of these adsorption probabilities and the temperature increase due to the heat of reaction is determined. The non-equilibrium thermodynamic modeling applied can lead to better control of the MOVPE process through the selection of preferable reconstructed surfaces. The modeling also demonstrates the efficacy of DFT-SEAQT coupling for determining detailed non-equilibrium process characteristics with a much smaller computational burden than would be entailed with mechanics-based, microscopic-mesoscopic approaches.

Modeling the Non-Equilibrium Process of the Chemical Adsorption of Ammonia on GaN(0001) Reconstructed Surfaces Based on Steepest-Entropy-Ascent Quantum Thermodynamics

PubMed Central

Kusaba, Akira; von Spakovsky, Michael R.; Kangawa, Yoshihiro; Kakimoto, Koichi

2017-01-01

Clearly understanding elementary growth processes that depend on surface reconstruction is essential to controlling vapor-phase epitaxy more precisely. In this study, ammonia chemical adsorption on GaN(0001) reconstructed surfaces under metalorganic vapor phase epitaxy (MOVPE) conditions (3Ga-H and Nad-H + Ga-H on a 2 × 2 unit cell) is investigated using steepest-entropy-ascent quantum thermodynamics (SEAQT). SEAQT is a thermodynamic-ensemble based, first-principles framework that can predict the behavior of non-equilibrium processes, even those far from equilibrium where the state evolution is a combination of reversible and irreversible dynamics. SEAQT is an ideal choice to handle this problem on a first-principles basis since the chemical adsorption process starts from a highly non-equilibrium state. A result of the analysis shows that the probability of adsorption on 3Ga-H is significantly higher than that on Nad-H + Ga-H. Additionally, the growth temperature dependence of these adsorption probabilities and the temperature increase due to the heat of reaction is determined. The non-equilibrium thermodynamic modeling applied can lead to better control of the MOVPE process through the selection of preferable reconstructed surfaces. The modeling also demonstrates the efficacy of DFT-SEAQT coupling for determining detailed non-equilibrium process characteristics with a much smaller computational burden than would be entailed with mechanics-based, microscopic-mesoscopic approaches. PMID:28809816

NHPP-Based Software Reliability Models Using Equilibrium Distribution

NASA Astrophysics Data System (ADS)

Xiao, Xiao; Okamura, Hiroyuki; Dohi, Tadashi

Non-homogeneous Poisson processes (NHPPs) have gained much popularity in actual software testing phases to estimate the software reliability, the number of remaining faults in software and the software release timing. In this paper, we propose a new modeling approach for the NHPP-based software reliability models (SRMs) to describe the stochastic behavior of software fault-detection processes. The fundamental idea is to apply the equilibrium distribution to the fault-detection time distribution in NHPP-based modeling. We also develop efficient parameter estimation procedures for the proposed NHPP-based SRMs. Through numerical experiments, it can be concluded that the proposed NHPP-based SRMs outperform the existing ones in many data sets from the perspective of goodness-of-fit and prediction performance.

Pre-equilibrium Longitudinal Flow in the IP-Glasma Framework for Pb+Pb Collisions at the LHC

NASA Astrophysics Data System (ADS)

McDonald, Scott; Shen, Chun; Fillion-Gourdeau, François; Jeon, Sangyong; Gale, Charles

2017-08-01

In this work, we debut a new implementation of IP-Glasma and quantify the pre-equilibrium longitudinal flow in the IP-Glasma framework. The saturation physics based IP-Glasma model naturally provides a non-zero initial longitudinal flow through its pre-equilibrium Yang-Mills evolution. A hybrid IP-Glasma+MUSIC+UrQMD frame-work is employed to test this new implementation against experimental data and to make further predictions about hadronic flow observables in Pb+Pb collisions at 5.02 TeV. Finally, the non-zero pre-equilibrium longitudinal flow of the IP-Glasma model is quantified, and its origin is briefly discussed.

Equilibrium Shapes of Large Trans-Neptunian Objects

NASA Astrophysics Data System (ADS)

Rambaux, Nicolas; Baguet, Daniel; Chambat, Frederic; Castillo-Rogez, Julie C.

2017-11-01

The large trans-Neptunian objects (TNO) with radii larger than 400 km are thought to be in hydrostatic equilibrium. Their shapes can provide clues regarding their internal structures that would reveal information on their formation and evolution. In this paper, we explore the equilibrium figures of five TNOs, and we show that the difference between the equilibrium figures of homogeneous and heterogeneous interior models can reach several kilometers for fast rotating and low density bodies. Such a difference could be measurable by ground-based techniques. This demonstrates the importance of developing the shape up to second and third order when modeling the shapes of large and rapid rotators.

Effects of crowders on the equilibrium and kinetic properties of protein aggregation

NASA Astrophysics Data System (ADS)

Bridstrup, John; Yuan, Jian-Min

2016-08-01

The equilibrium and kinetic properties of protein aggregation systems in the presence of crowders are investigated using simple, illuminating models based on mass-action laws. Our model yields analytic results for equilibrium properties of protein aggregates, which fit experimental data of actin and ApoC-II with crowders reasonably well. When the effects of crowders on rate constants are considered, our kinetic model is in good agreement with experimental results for actin with dextran as the crowder. Furthermore, the model shows that as crowder volume fraction increases, the length distribution of fibrils becomes narrower and shifts to shorter values due to volume exclusion.

Improving high-altitude emp modeling capabilities by using a non-equilibrium electron swarm model to monitor conduction electron evolution

NASA Astrophysics Data System (ADS)

Pusateri, Elise Noel

An Electromagnetic Pulse (EMP) can severely disrupt the use of electronic devices in its path causing a significant amount of infrastructural damage. EMP can also cause breakdown of the surrounding atmosphere during lightning discharges. This makes modeling EMP phenomenon an important research effort in many military and atmospheric physics applications. EMP events include high-energy Compton electrons or photoelectrons that ionize air and produce low energy conduction electrons. A sufficient number of conduction electrons will damp or alter the EMP through conduction current. Therefore, it is important to understand how conduction electrons interact with air in order to accurately predict the EMP evolution and propagation in the air. It is common for EMP simulation codes to use an equilibrium ohmic model for computing the conduction current. Equilibrium ohmic models assume the conduction electrons are always in equilibrium with the local instantaneous electric field, i.e. for a specific EMP electric field, the conduction electrons instantaneously reach steady state without a transient process. An equilibrium model will work well if the electrons have time to reach their equilibrium distribution with respect to the rise time or duration of the EMP. If the time to reach equilibrium is comparable or longer than the rise time or duration of the EMP then the equilibrium model would not accurately predict the conduction current necessary for the EMP simulation. This is because transport coefficients used in the conduction current calculation will be found based on equilibrium reactions rates which may differ significantly from their non-equilibrium values. We see this deficiency in Los Alamos National Laboratory's EMP code, CHAP-LA (Compton High Altitude Pulse-Los Alamos), when modeling certain EMP scenarios at high altitudes, such as upward EMP, where the ionization rate by secondary electrons is over predicted by the equilibrium model, causing the EMP to short abruptly. The objective of the PhD research is to mitigate this effect by integrating a conduction electron model into CHAP-LA which can calculate the conduction current based on a non-equilibrium electron distribution. We propose to use an electron swarm model to monitor the time evolution of conduction electrons in the EMP environment which is characterized by electric field and pressure. Swarm theory uses various collision frequencies and reaction rates to study how the electron distribution and the resultant transport coefficients change with time, ultimately reaching an equilibrium distribution. Validation of the swarm model we develop is a necessary step for completion of the thesis work. After validation, the swarm model is integrated in the air chemistry model CHAP-LA employs for conduction electron simulations. We test high altitude EMP simulations with the swarm model option in the air chemistry model to show improvements in the computational capability of CHAP-LA. A swarm model has been developed that is based on a previous swarm model developed by Higgins, Longmire and O'Dell 1973, hereinafter HLO. The code used for the swarm model calculation solves a system of coupled differential equations for electric field, electron temperature, electron number density, and drift velocity. Important swarm parameters, including the momentum transfer collision frequency, energy transfer collision frequency, and ionization rate, are recalculated and compared to the previously reported empirical results given by HLO. These swarm parameters are found using BOLSIG+, a two term Boltzmann solver developed by Hagelaar and Pitchford 2005. BOLSIG+ utilizes updated electron scattering cross sections that are defined over an expanded energy range found in the atomic and molecular cross section database published by Phelps in the Phelps Database 2014 on the LXcat website created by Pancheshnyi et al. 2012. The swarm model is also updated from the original HLO model by including additional physical parameters such as the O2 electron attachment rate, recombination rate, and mutual neutralization rate. This necessitates tracking the positive and negative ion densities in the swarm model. Adding these parameters, especially electron attachment, is important at lower EMP altitudes where atmospheric density is high. We compare swarm model equilibrium temperatures and times using the HLO and BOLSIG+ coefficients for a uniform electric field of 1 StatV/cm for a range of atmospheric heights. This is done in order to test sensitivity to the swarm parameters used in the swarm model. It is shown that the equilibrium temperature and time are sensitive to the modifications in the collision frequency and ionization rate based on the updated electron interaction cross sections. We validate the swarm model by comparing ionization coefficients and equilibrium drift velocities to experimental results over a wide range of reduced electric field values. The final part of the PhD thesis work includes integrating the swarm model into CHAP-LA. We discuss the physics included in the CHAP-LA EMP model and demonstrate EMP damping behavior caused by the ohmic model at high altitudes. We report on numerical techniques for incorporation of the swarm model into CHAP-LA's Maxwell solver. This includes a discussion of integration techniques for Maxwell's equations in CHAP-LA using the swarm model calculated conduction current. We show improvements on EMP parameter calculations when modeling a high altitude, upward EMP scenario. This provides a novel computational capability that will have an important impact on the atmospheric and EMP research community.

Comparison of modeling approaches for carbon partitioning: Impact on estimates of global net primary production and equilibrium biomass of woody vegetation from MODIS GPP

NASA Astrophysics Data System (ADS)

Ise, Takeshi; Litton, Creighton M.; Giardina, Christian P.; Ito, Akihiko

2010-12-01

Partitioning of gross primary production (GPP) to aboveground versus belowground, to growth versus respiration, and to short versus long-lived tissues exerts a strong influence on ecosystem structure and function, with potentially large implications for the global carbon budget. A recent meta-analysis of forest ecosystems suggests that carbon partitioning to leaves, stems, and roots varies consistently with GPP and that the ratio of net primary production (NPP) to GPP is conservative across environmental gradients. To examine influences of carbon partitioning schemes employed by global ecosystem models, we used this meta-analysis-based model and a satellite-based (MODIS) terrestrial GPP data set to estimate global woody NPP and equilibrium biomass, and then compared it to two process-based ecosystem models (Biome-BGC and VISIT) using the same GPP data set. We hypothesized that different carbon partitioning schemes would result in large differences in global estimates of woody NPP and equilibrium biomass. Woody NPP estimated by Biome-BGC and VISIT was 25% and 29% higher than the meta-analysis-based model for boreal forests, with smaller differences in temperate and tropics. Global equilibrium woody biomass, calculated from model-specific NPP estimates and a single set of tissue turnover rates, was 48 and 226 Pg C higher for Biome-BGC and VISIT compared to the meta-analysis-based model, reflecting differences in carbon partitioning to structural versus metabolically active tissues. In summary, we found that different carbon partitioning schemes resulted in large variations in estimates of global woody carbon flux and storage, indicating that stand-level controls on carbon partitioning are not yet accurately represented in ecosystem models.

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

PubMed

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

2011-01-01

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

Mechanical approach to chemical transport

PubMed Central

Kocherginsky, Nikolai; Gruebele, Martin

2016-01-01

Nonequilibrium thermodynamics describes the rates of transport phenomena with the aid of various thermodynamic forces, but often the phenomenological transport coefficients are not known, and the description is not easily connected with equilibrium relations. We present a simple and intuitive model to address these issues. Our model is based on Lagrangian dynamics for chemical systems with dissipation, so one may think of the model as physicochemical mechanics. Using one main equation, the model allows a systematic derivation of all transport and equilibrium equations, subject to the limitation that heat generated or absorbed in the system must be small for the model to be valid. A table with all major examples of transport and equilibrium processes described using physicochemical mechanics is given. In equilibrium, physicochemical mechanics reduces to standard thermodynamics and the Gibbs–Duhem relation, and we show that the First and Second Laws of thermodynamics are satisfied for our system plus bath model. Out of equilibrium, our model provides relationships between transport coefficients and describes system evolution in the presence of several simultaneous external fields. The model also leads to an extension of the Onsager–Casimir reciprocal relations for properties simultaneously transported by many components. PMID:27647899

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

PubMed

Zhang, Wen-Ran

2003-01-01

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

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

PubMed

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

2015-01-01

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

Imbalance detection in a manufacturing system: An agent-based model usage

NASA Astrophysics Data System (ADS)

Shevchuk, G. K.; Zvereva, O. M.; Medvedev, M. A.

2017-11-01

This paper delivers the results of the research work targeted at communications in a manufacturing system. A computer agent-based model which simulates manufacturing system functioning has been engineered. The system lifecycle consists of two recursively repeated stages: a communication stage and a production stage. Model data sets were estimated with the static Leontief's equilibrium equation usage. In experiments relationships between the manufacturing system lifecycle time and conditions of equilibrium violations have been identified. The research results are to be used to propose violation negative influence compensation methods.

Incorporating environmental justice measures into equilibrium-based transportation network design models

DOT National Transportation Integrated Search

2007-08-01

This research outlines three major challenges of incorporating Environmental Justice (EJ) into metropolitan transportation planning and proposes a new variation of the user equilibrium discrete network design problem (UEDNDP) for achieving EJ amongst...

The Secondary Organic Aerosol Processor (SOAP v1.0) model: a unified model with different ranges of complexity based on the molecular surrogate approach

NASA Astrophysics Data System (ADS)

Couvidat, F.; Sartelet, K.

2014-01-01

The Secondary Organic Aerosol Processor (SOAP v1.0) model is presented. This model is designed to be modular with different user options depending on the computing time and the complexity required by the user. This model is based on the molecular surrogate approach, in which each surrogate compound is associated with a molecular structure to estimate some properties and parameters (hygroscopicity, absorption on the aqueous phase of particles, activity coefficients, phase separation). Each surrogate can be hydrophilic (condenses only on the aqueous phase of particles), hydrophobic (condenses only on the organic phase of particles) or both (condenses on both the aqueous and the organic phases of particles). Activity coefficients are computed with the UNIFAC thermodynamic model for short-range interactions and with the AIOMFAC parameterization for medium and long-range interactions between electrolytes and organic compounds. Phase separation is determined by Gibbs energy minimization. The user can choose between an equilibrium and a dynamic representation of the organic aerosol. In the equilibrium representation, compounds in the particle phase are assumed to be at equilibrium with the gas phase. However, recent studies show that the organic aerosol (OA) is not at equilibrium with the gas phase because the organic phase could be semi-solid (very viscous liquid phase). The condensation or evaporation of organic compounds could then be limited by the diffusion in the organic phase due to the high viscosity. A dynamic representation of secondary organic aerosols (SOA) is used with OA divided into layers, the first layer at the center of the particle (slowly reaches equilibrium) and the final layer near the interface with the gas phase (quickly reaches equilibrium).

A sorption model for alkalis in cement-based materials - Correlations with solubility and electrokinetic properties

NASA Astrophysics Data System (ADS)

Henocq, Pierre

2017-06-01

In cement-based materials, radionuclide uptake is mainly controlled by calcium silicate hydrates (C-S-H). This work presents an approach for defining a unique set of parameters of a surface complexation model describing the sorption behavior of alkali ions on the C-S-H surface. Alkali sorption processes are modeled using the CD-MUSIC function integrated in the Phreeqc V.3.0.6 geochemical code. Parameterization of the model was performed based on (1) retention, (2) zeta potential, and (3) solubility experimental data from the literature. This paper shows an application of this model to sodium ions. It was shown that retention, i.e. surface interactions, and solubility are closely related, and a consistent sorption model for radionuclides in cement-based materials requires a coupled surface interaction/chemical equilibrium model. In case of C-S-H with low calcium-to-silicon ratios, sorption of sodium ions on the C-S-H surface strongly influences the chemical equilibrium of the C-S-H + NaCl system by significantly increasing the aqueous calcium concentration. The close relationship between sorption and chemical equilibrium was successfully illustrated by modeling the effect of the solid-to-liquid ratio on the calcium content in solution in the case of C-S-H + NaCl systems.

Pulse-density modulation control of chemical oscillation far from equilibrium in a droplet open-reactor system

PubMed Central

Sugiura, Haruka; Ito, Manami; Okuaki, Tomoya; Mori, Yoshihito; Kitahata, Hiroyuki; Takinoue, Masahiro

2016-01-01

The design, construction and control of artificial self-organized systems modelled on dynamical behaviours of living systems are important issues in biologically inspired engineering. Such systems are usually based on complex reaction dynamics far from equilibrium; therefore, the control of non-equilibrium conditions is required. Here we report a droplet open-reactor system, based on droplet fusion and fission, that achieves dynamical control over chemical fluxes into/out of the reactor for chemical reactions far from equilibrium. We mathematically reveal that the control mechanism is formulated as pulse-density modulation control of the fusion–fission timing. We produce the droplet open-reactor system using microfluidic technologies and then perform external control and autonomous feedback control over autocatalytic chemical oscillation reactions far from equilibrium. We believe that this system will be valuable for the dynamical control over self-organized phenomena far from equilibrium in chemical and biomedical studies. PMID:26786848

Pulse-density modulation control of chemical oscillation far from equilibrium in a droplet open-reactor system.

PubMed

Sugiura, Haruka; Ito, Manami; Okuaki, Tomoya; Mori, Yoshihito; Kitahata, Hiroyuki; Takinoue, Masahiro

2016-01-20

The design, construction and control of artificial self-organized systems modelled on dynamical behaviours of living systems are important issues in biologically inspired engineering. Such systems are usually based on complex reaction dynamics far from equilibrium; therefore, the control of non-equilibrium conditions is required. Here we report a droplet open-reactor system, based on droplet fusion and fission, that achieves dynamical control over chemical fluxes into/out of the reactor for chemical reactions far from equilibrium. We mathematically reveal that the control mechanism is formulated as pulse-density modulation control of the fusion-fission timing. We produce the droplet open-reactor system using microfluidic technologies and then perform external control and autonomous feedback control over autocatalytic chemical oscillation reactions far from equilibrium. We believe that this system will be valuable for the dynamical control over self-organized phenomena far from equilibrium in chemical and biomedical studies.

Testing and Implementation of Advanced Reynolds Stress Models

NASA Technical Reports Server (NTRS)

Speziale, Charles G.

1997-01-01

A research program was proposed for the testing and implementation of advanced turbulence models for non-equilibrium turbulent flows of aerodynamic importance that are of interest to NASA. Turbulence models that are being developed in connection with the Office of Naval Research ARI in Non-equilibrium are provided for implementation and testing in aerodynamic flows at NASA Langley Research Center. Close interactions were established with researchers at Nasa Langley RC and refinements to the models were made based on the results of these tests. The models that have been considered include two-equation models with an anisotropic eddy viscosity as well as full second-order closures. Three types of non-equilibrium corrections to the models have been considered in connection with the ARI on Nonequilibrium Turbulence: conducted for ONR.

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

NASA Astrophysics Data System (ADS)

Novi W, Cascarilla; Lestari, Dwi

2016-02-01

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

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

NASA Technical Reports Server (NTRS)

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

1989-01-01

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

Comparison of Modeling Approaches for Carbon Partitioning: Impact on Estimates of Global Net Primary Production and Equilibrium Biomass of Woody Vegetation from MODIS GPP

NASA Astrophysics Data System (ADS)

Ise, T.; Litton, C. M.; Giardina, C. P.; Ito, A.

2009-12-01

Plant partitioning of carbon (C) to above- vs. belowground, to growth vs. respiration, and to short vs. long lived tissues exerts a large influence on ecosystem structure and function with implications for the global C budget. Importantly, outcomes of process-based terrestrial vegetation models are likely to vary substantially with different C partitioning algorithms. However, controls on C partitioning patterns remain poorly quantified, and studies have yielded variable, and at times contradictory, results. A recent meta-analysis of forest studies suggests that the ratio of net primary production (NPP) and gross primary production (GPP) is fairly conservative across large scales. To illustrate the effect of this unique meta-analysis-based partitioning scheme (MPS), we compared an application of MPS to a terrestrial satellite-based (MODIS) GPP to estimate NPP vs. two global process-based vegetation models (Biome-BGC and VISIT) to examine the influence of C partitioning on C budgets of woody plants. Due to the temperature dependence of maintenance respiration, NPP/GPP predicted by the process-based models increased with latitude while the ratio remained constant with MPS. Overall, global NPP estimated with MPS was 17 and 27% lower than the process-based models for temperate and boreal biomes, respectively, with smaller differences in the tropics. Global equilibrium biomass of woody plants was then calculated from the NPP estimates and tissue turnover rates from VISIT. Since turnover rates differed greatly across tissue types (i.e., metabolically active vs. structural), global equilibrium biomass estimates were sensitive to the partitioning scheme employed. The MPS estimate of global woody biomass was 7-21% lower than that of the process-based models. In summary, we found that model output for NPP and equilibrium biomass was quite sensitive to the choice of C partitioning schemes. Carbon use efficiency (CUE; NPP/GPP) by forest biome and the globe. Values are means for 2001-2006.

Knowledge Management through the Equilibrium Pattern Model for Learning

NASA Astrophysics Data System (ADS)

Sarirete, Akila; Noble, Elizabeth; Chikh, Azeddine

Contemporary students are characterized by having very applied learning styles and methods of acquiring knowledge. This behavior is consistent with the constructivist models where students are co-partners in the learning process. In the present work the authors developed a new model of learning based on the constructivist theory coupled with the cognitive development theory of Piaget. The model considers the level of learning based on several stages and the move from one stage to another requires learners' challenge. At each time a new concept is introduced creates a disequilibrium that needs to be worked out to return back to its equilibrium stage. This process of "disequilibrium/equilibrium" has been analyzed and validated using a course in computer networking as part of Cisco Networking Academy Program at Effat College, a women college in Saudi Arabia. The model provides a theoretical foundation for teaching especially in a complex knowledge domain such as engineering and can be used in a knowledge economy.

The effect of capturing the correct turbulence dissipation rate in BHR

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

Schwarzkopf, John Dennis; Ristorcelli, Raymond

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

Role of delay and screening in controlling AIDS

NASA Astrophysics Data System (ADS)

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

2016-06-01

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

[Aluminum mobilization models of forest yellow earth in South China].

PubMed

Xin, Yan; Zhao, Yu; Duan, Lei

2009-07-15

For the application of acidification models in predicting effects of acid deposition and formulating control strategy in China, it is important selecting regionally applicable models of soil aluminum mobilization and determining their parameters. Based on the long-term monitoring results of soil water chemistry from four forested watersheds in South China, the applicability of a range of equilibriums describing aluminum mobilization was evaluated. The tested equilibriums included those for gibbsite, jurbanite, kaolinite, imogolite, and SOM-Al: Results show that the gibbsite equilibrium commonly used in several acidification models is not suitable for the typical forest soil in South China, while the modified empirical gibbsite equation is applicable with pK = - 2.40, a = 1.65 (for upper layer) and pK = - 2.82, a = 1.66 (for lower layers) at only pH > or = 4. Comparing with the empirical gibbsite equation, the other equilibriums do not perform better. It can also be seen that pAl varies slightly with pH decreases at pH < 4, which is unexplainable by any of these suggested equilibriums.

Immunity by equilibrium.

PubMed

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.

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

PubMed

Fronczak, Agata; Fronczak, Piotr

2016-07-01

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

Reduced-Order Model Based Feedback Control For Modified Hasegawa-Wakatani Model

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

Goumiri, I. R.; Rowley, C. W.; Ma, Z.

2013-01-28

In this work, the development of model-based feedback control that stabilizes an unstable equilibrium is obtained for the Modi ed Hasegawa-Wakatani (MHW) equations, a classic model in plasma turbulence. First, a balanced truncation (a model reduction technique that has proven successful in ow control design problems) is applied to obtain a low dimensional model of the linearized MHW equation. Then a modelbased feedback controller is designed for the reduced order model using linear quadratic regulators (LQR). Finally, a linear quadratic gaussian (LQG) controller, which is more resistant to disturbances is deduced. The controller is applied on the non-reduced, nonlinear MHWmore » equations to stabilize the equilibrium and suppress the transition to drift-wave induced turbulence.« less

Analysis of gene network robustness based on saturated fixed point attractors

PubMed Central

2014-01-01

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

Dynamic Analysis of the Melanoma Model: From Cancer Persistence to Its Eradication

NASA Astrophysics Data System (ADS)

Starkov, Konstantin E.; Jimenez Beristain, Laura

In this paper, we study the global dynamics of the five-dimensional melanoma model developed by Kronik et al. This model describes interactions of tumor cells with cytotoxic T cells and respective cytokines under cellular immunotherapy. We get the ultimate upper and lower bounds for variables of this model, provide formulas for equilibrium points and present local asymptotic stability/hyperbolic instability conditions. Next, we prove the existence of the attracting set. Based on these results we come to global asymptotic melanoma eradication conditions via global stability analysis. Finally, we provide bounds for a locus of the melanoma persistence equilibrium point, study the case of melanoma persistence and describe conditions under which we observe global attractivity to the unique melanoma persistence equilibrium point.

The Grell-Freitas Convection Parameterization: Recent Developments and Applications Within the NASA GEOS Global Model

NASA Technical Reports Server (NTRS)

Freitas, Saulo R.; Grell, Georg; Molod, Andrea; Thompson, Matthew A.

2017-01-01

We implemented and began to evaluate an alternative convection parameterization for the NASA Goddard Earth Observing System (GEOS) global model. The parameterization is based on the mass flux approach with several closures, for equilibrium and non-equilibrium convection, and includes scale and aerosol awareness functionalities. Recently, the scheme has been extended to a tri-modal spectral size approach to simulate the transition from shallow, mid, and deep convection regimes. In addition, the inclusion of a new closure for non-equilibrium convection resulted in a substantial gain of realism in model simulation of the diurnal cycle of convection over the land. Here, we briefly introduce the recent developments, implementation, and preliminary results of this parameterization in the NASA GEOS modeling system.

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

PubMed

Henriques, André M; Barbosa, André G H

2011-11-10

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

Design and analysis of SEIQR worm propagation model in mobile internet

NASA Astrophysics Data System (ADS)

Xiao, Xi; Fu, Peng; Dou, Changsheng; Li, Qing; Hu, Guangwu; Xia, Shutao

2017-02-01

The mobile Internet has considerably facilitated daily life in recent years. However, it has become the breeding ground for lots of new worms, including the Bluetooth-based worm, the SMS/MMS-based worm and the Wi-Fi-based worm. At present, Wi-Fi is widely used for mobile devices to connect to the Internet. But it exposes these devices to the dangerous environment. Most current worm propagation models aim to solve the problems of computer worms. They cannot be used directly in the mobile environment, particularly in the Wi-Fi scenario, because of the differences between computers and mobile devices. In this paper, we propose a worm propagation model in the Wi-Fi environment, called SEIQR (Susceptible-Exposed-Infectious- Quarantined-Recovered). In the model, infected nodes can be quarantined by the Wi-Fi base station, and a new state named the Quarantined state (Q) is established to represent these infected nodes. Based on this model, we present an effective method to inhibit the spread of the Wi-Fi-based worms. Furthermore, related stabilities of the worm-free and endemic equilibriums are studied based on the basic reproduction number R0. The worm-free equilibrium is locally and globally asymptotically stable if R0 < 1, whereas the endemic equilibrium is locally asymptotically stable if R0 < 1. Finally, we evaluate the performance of our model by comprehensive experiments with different infection rates and quarantine rates. The results indicate that our mechanism can combat the worms propagated via Wi-Fi.

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

PubMed

Khantuleva, Tatiana A; Shalymov, Dmitry S

2017-03-06

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

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

NASA Astrophysics Data System (ADS)

Khantuleva, Tatiana A.; Shalymov, Dmitry S.

2017-03-01

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

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

PubMed Central

Khantuleva, Tatiana A.

2017-01-01

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

Criticality of the random field Ising model in and out of equilibrium: A nonperturbative functional renormalization group description

NASA Astrophysics Data System (ADS)

Balog, Ivan; Tarjus, Gilles; Tissier, Matthieu

2018-03-01

We show that, contrary to previous suggestions based on computer simulations or erroneous theoretical treatments, the critical points of the random-field Ising model out of equilibrium, when quasistatically changing the applied source at zero temperature, and in equilibrium are not in the same universality class below some critical dimension dD R≈5.1 . We demonstrate this by implementing a nonperturbative functional renormalization group for the associated dynamical field theory. Above dD R, the avalanches, which characterize the evolution of the system at zero temperature, become irrelevant at large distance, and hysteresis and equilibrium critical points are then controlled by the same fixed point. We explain how to use computer simulation and finite-size scaling to check the correspondence between in and out of equilibrium criticality in a far less ambiguous way than done so far.

NMR spectroscopic studies of a TAT-derived model peptide in imidazolium-based ILs: influence on chemical shifts and the cis/trans equilibrium state.

PubMed

Wiedemann, Christoph; Ohlenschläger, Oliver; Mrestani-Klaus, Carmen; Bordusa, Frank

2017-09-13

NMR spectroscopy was used to study systematically the impact of imidazolium-based ionic liquid (IL) solutions on a TAT-derived model peptide containing Xaa-Pro peptide bonds. The selected IL anions cover a wide range of the Hofmeister series of ions. Based on highly resolved one- and two-dimensional NMR spectra individual 1 H and 13 C peptide chemical shift differences were analysed and a classification of IL anions according to the Hofmeister series was derived. The observed chemical shift changes indicate significant interactions between the peptide and the ILs. In addition, we examined the impact of different ILs towards the cis/trans equilibrium state of the Xaa-Pro peptide bonds. In this context, the IL cations appear to be of exceptional importance for inducing an alteration of the native cis/trans equilibrium state of Xaa-Pro bonds in favour of the trans-isomers.

Nighttime Ozone Chemical Equilibrium in the Mesopause Region

NASA Astrophysics Data System (ADS)

Kulikov, M. Yu.; Belikovich, M. V.; Grygalashvyly, M.; Sonnemann, G. R.; Ermakova, T. S.; Nechaev, A. A.; Feigin, A. M.

2018-03-01

We examine the applicability of the assumption that nighttime ozone is in photochemical equilibrium. The analysis is based on calculations with a 3-D chemical transport model. These data are used to determine the ratio of correct (calculated) O3 density to its equilibrium value for the conditions of the nighttime mesosphere depending on the altitude, latitude, and month in the annual cycle. The results obtained demonstrate that the retrieval of O and H distributions using the assumption of photochemical ozone equilibrium may lead to a significant error below 81-87 km depending on season. Possible modifications of the currently used approach that allow improving the quality of retrieval of O and H mesospheric distributions from satellite-based observations are discussed.

Trajectory-Based Loads for the Ares I-X Test Flight Vehicle

NASA Technical Reports Server (NTRS)

Vause, Roland F.; Starr, Brett R.

2011-01-01

In trajectory-based loads, the structural engineer treats each point on the trajectory as a load case. Distributed aero, inertial, and propulsion forces are developed for the structural model which are equivalent to the integrated values of the trajectory model. Free-body diagrams are then used to solve for the internal forces, or loads, that keep the applied aero, inertial, and propulsion forces in dynamic equilibrium. There are several advantages to using trajectory-based loads. First, consistency is maintained between the integrated equilibrium equations of the trajectory analysis and the distributed equilibrium equations of the structural analysis. Second, the structural loads equations are tied to the uncertainty model for the trajectory systems analysis model. Atmosphere, aero, propulsion, mass property, and controls uncertainty models all feed into the dispersions that are generated for the trajectory systems analysis model. Changes in any of these input models will affect structural loads response. The trajectory systems model manages these inputs as well as the output from the structural model over thousands of dispersed cases. Large structural models with hundreds of thousands of degrees of freedom would execute too slowly to be an efficient part of several thousand system analyses. Trajectory-based loads provide a means for the structures discipline to be included in the integrated systems analysis. Successful applications of trajectory-based loads methods for the Ares I-X vehicle are covered in this paper. Preliminary design loads were based on 2000 trajectories using Monte Carlo dispersions. Range safety loads were tied to 8423 malfunction turn trajectories. In addition, active control system loads were based on 2000 preflight trajectories using Monte Carlo dispersions.

Development of interactive graphic user interfaces for modeling reaction-based biogeochemical processes in batch systems with BIOGEOCHEM

NASA Astrophysics Data System (ADS)

Chang, C.; Li, M.; Yeh, G.

2010-12-01

The BIOGEOCHEM numerical model (Yeh and Fang, 2002; Fang et al., 2003) was developed with FORTRAN for simulating reaction-based geochemical and biochemical processes with mixed equilibrium and kinetic reactions in batch systems. A complete suite of reactions including aqueous complexation, adsorption/desorption, ion-exchange, redox, precipitation/dissolution, acid-base reactions, and microbial mediated reactions were embodied in this unique modeling tool. Any reaction can be treated as fast/equilibrium or slow/kinetic reaction. An equilibrium reaction is modeled with an implicit finite rate governed by a mass action equilibrium equation or by a user-specified algebraic equation. A kinetic reaction is modeled with an explicit finite rate with an elementary rate, microbial mediated enzymatic kinetics, or a user-specified rate equation. None of the existing models has encompassed this wide array of scopes. To ease the input/output learning curve using the unique feature of BIOGEOCHEM, an interactive graphic user interface was developed with the Microsoft Visual Studio and .Net tools. Several user-friendly features, such as pop-up help windows, typo warning messages, and on-screen input hints, were implemented, which are robust. All input data can be real-time viewed and automated to conform with the input file format of BIOGEOCHEM. A post-processor for graphic visualizations of simulated results was also embedded for immediate demonstrations. By following data input windows step by step, errorless BIOGEOCHEM input files can be created even if users have little prior experiences in FORTRAN. With this user-friendly interface, the time effort to conduct simulations with BIOGEOCHEM can be greatly reduced.

Prediction of gas/particle partitioning of polybrominated diphenyl ethers (PBDEs) in global air: A theoretical study

NASA Astrophysics Data System (ADS)

Li, Y.-F.; Ma, W.-L.; Yang, M.

2015-02-01

Gas/particle (G/P) partitioning of semi-volatile organic compounds (SVOCs) is an important process that primarily governs their atmospheric fate, long-range atmospheric transport, and their routes of entering the human body. All previous studies on this issue are hypothetically based on equilibrium conditions, the results of which do not predict results from monitoring studies well in most cases. In this study, a steady-state model instead of an equilibrium-state model for the investigation of the G/P partitioning behavior of polybrominated diphenyl ethers (PBDEs) was established, and an equation for calculating the partition coefficients under steady state (KPS) of PBDEs (log KPS = log KPE + logα) was developed in which an equilibrium term (log KPE = log KOA + logfOM -11.91 where fOM is organic matter content of the particles) and a non-equilibrium term (log α, caused by dry and wet depositions of particles), both being functions of log KOA (octanol-air partition coefficient), are included. It was found that the equilibrium is a special case of steady state when the non-equilibrium term equals zero. A criterion to classify the equilibrium and non-equilibrium status of PBDEs was also established using two threshold values of log KOA, log KOA1, and log KOA2, which divide the range of log KOA into three domains: equilibrium, non-equilibrium, and maximum partition domain. Accordingly, two threshold values of temperature t, tTH1 when log KOA = log KOA1 and tTH2 when log KOA = log KOA2, were identified, which divide the range of temperature also into the same three domains for each PBDE congener. We predicted the existence of the maximum partition domain (the values of log KPS reach a maximum constant of -1.53) that every PBDE congener can reach when log KOA ≥ log KOA2, or t ≤ tTH2. The novel equation developed in this study was applied to predict the G/P partition coefficients of PBDEs for our Chinese persistent organic pollutants (POPs) Soil and Air Monitoring Program, Phase 2 (China-SAMP-II) program and other monitoring programs worldwide, including in Asia, Europe, North America, and the Arctic, and the results matched well with all the monitoring data, except those obtained at e-waste sites due to the unpredictable PBDE emissions at these sites. This study provided evidence that the newly developed steady-state-based equation is superior to the equilibrium-state-based equation that has been used in describing the G/P partitioning behavior over decades. We suggest that the investigation on G/P partitioning behavior for PBDEs should be based onsteady-state, not equilibrium state, and equilibrium is just a special case of steady-state when non-equilibrium factors can be ignored. We also believe that our new equation provides a useful tool for environmental scientists in both monitoring and modeling research on G/P partitioning of PBDEs and can be extended to predict G/P partitioning behavior for other SVOCs as well.

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

PubMed

Praveen, Prashant; Loh, Kai-Chee

2016-06-01

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

Redistribution by insurance market regulation: Analyzing a ban on gender-based retirement annuities.

PubMed

Finkelstein, Amy; Poterba, James; Rothschild, Casey

2009-01-01

We illustrate how equilibrium screening models can be used to evaluate the economic consequences of insurance market regulation. We calibrate and solve a model of the United Kingdom's compulsory annuity market and examine the impact of gender-based pricing restrictions. We find that the endogenous adjustment of annuity contract menus in response to such restrictions can undo up to half of the redistribution from men to women that would occur with exogenous Social Security-like annuity contracts. Our findings indicate the importance of endogenous contract responses and illustrate the feasibility of employing theoretical insurance market equilibrium models for quantitative policy analysis.

Redistribution by insurance market regulation: Analyzing a ban on gender-based retirement annuities

PubMed Central

Finkelstein, Amy; Poterba, James; Rothschild, Casey

2009-01-01

We illustrate how equilibrium screening models can be used to evaluate the economic consequences of insurance market regulation. We calibrate and solve a model of the United Kingdom’s compulsory annuity market and examine the impact of gender-based pricing restrictions. We find that the endogenous adjustment of annuity contract menus in response to such restrictions can undo up to half of the redistribution from men to women that would occur with exogenous Social Security-like annuity contracts. Our findings indicate the importance of endogenous contract responses and illustrate the feasibility of employing theoretical insurance market equilibrium models for quantitative policy analysis. PMID:20046907

Numerical Experiments Based on the Catastrophe Model of Solar Eruptions

NASA Astrophysics Data System (ADS)

Xie, X. Y.; Ziegler, U.; Mei, Z. X.; Wu, N.; Lin, J.

2017-11-01

On the basis of the catastrophe model developed by Isenberg et al., we use the NIRVANA code to perform the magnetohydrodynamics (MHD) numerical experiments to look into various behaviors of the coronal magnetic configuration that includes a current-carrying flux rope used to model the prominence levitating in the corona. These behaviors include the evolution in equilibrium heights of the flux rope versus the change in the background magnetic field, the corresponding internal equilibrium of the flux rope, dynamic properties of the flux rope after the system loses equilibrium, as well as the impact of the referential radius on the equilibrium heights of the flux rope. In our calculations, an empirical model of the coronal density distribution given by Sittler & Guhathakurta is used, and the physical diffusion is included. Our experiments show that the deviation of simulations in the equilibrium heights from the theoretical results exists, but is not apparent, and the evolutionary features of the two results are similar. If the flux rope is initially locate at the stable branch of the theoretical equilibrium curve, the flux rope will quickly reach the equilibrium position in the simulation after several rounds of oscillations as a result of the self-adjustment of the system; and the flux rope lose the equilibrium if the initial location of the flux rope is set at the critical point on the theoretical equilibrium curve. Correspondingly, the internal equilibrium of the flux rope can be reached as well, and the deviation from the theoretical results is somewhat apparent since the approximation of the small radius of the flux rope is lifted in our experiments, but such deviation does not affect the global equilibrium in the system. The impact of the referential radius on the equilibrium heights of the flux rope is consistent with the prediction of the theory. Our calculations indicate that the motion of the flux rope after the loss of equilibrium is consistent with which is predicted by the Lin-Forbes model and observations. Formation of the fast mode shock ahead of the flux rope is observed in our experiments. Outward motions of the flux rope are smooth, and magnetic energy is continuously converted into the other types of energy because both the diffusions are considered in calculations, and magnetic reconnection is allowed to occur successively in the current sheet behind the flux rope.

Dynamic analysis of a hepatitis B model with three-age-classes

NASA Astrophysics Data System (ADS)

Zhang, Suxia; Zhou, Yicang

2014-07-01

Based on the fact that the likelihood of becoming chronically infected is dependent on age at primary infection Kane (1995) [2], Edmunds et al. (1993) [3], Medley et al. (2001) [4], and Ganem and Prince (2004) [6], we formulate a hepatitis B transmission model with three age classes. The reproduction number, R0 is defined and the dynamical behavior of the model is analyzed. It is proved that the disease-free equilibrium is globally stable if R0<1, and there exists at least one endemic equilibrium and that the disease is uniformly persistent if R0>1. The unique endemic equilibrium and its global stability is obtained in a special case. Simulations are also conducted to compare the dynamical behavior of the model with and without age classes.

Thermodynamic Bethe ansatz for non-equilibrium steady states: exact energy current and fluctuations in integrable QFT

NASA Astrophysics Data System (ADS)

Castro-Alvaredo, Olalla; Chen, Yixiong; Doyon, Benjamin; Hoogeveen, Marianne

2014-03-01

We evaluate the exact energy current and scaled cumulant generating function (related to the large-deviation function) in non-equilibrium steady states with energy flow, in any integrable model of relativistic quantum field theory (IQFT) with diagonal scattering. Our derivations are based on various recent results of Bernard and Doyon. The steady states are built by connecting homogeneously two infinite halves of the system thermalized at different temperatures Tl, Tr, and waiting for a long time. We evaluate the current J(Tl, Tr) using the exact QFT density matrix describing these non-equilibrium steady states and using Zamolodchikov’s method of the thermodynamic Bethe ansatz (TBA). The scaled cumulant generating function is obtained from the extended fluctuation relations which hold in integrable models. We verify our formula in particular by showing that the conformal field theory (CFT) result is obtained in the high-temperature limit. We analyze numerically our non-equilibrium steady-state TBA equations for three models: the sinh-Gordon model, the roaming trajectories model, and the sine-Gordon model at a particular reflectionless point. Based on the numerics, we conjecture that an infinite family of non-equilibrium c-functions, associated with the scaled cumulants, can be defined, which we interpret physically. We study the full scaled distribution function and find that it can be described by a set of independent Poisson processes. Finally, we show that the ‘additivity’ property of the current, which is known to hold in CFT and was proposed to hold more generally, does not hold in general IQFT—that is, J(Tl, Tr) is not of the form f(Tl) - f(Tr).

Efficiency of muscle contraction. The chemimechanic equilibrium

NASA Astrophysics Data System (ADS)

Becker, E. W.

1991-10-01

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

Using Performance Reference Compounds (PRCs) to measure dissolved water concentrations (Cfree) in the water column: Assessing equilibrium models

EPA Science Inventory

Equilibrium-based passive sampling methods are often used in aquatic environmental monitoring to measure hydrophobic organic contaminants (HOCs) and in the subsequent evaluation of their effects on ecological and human health. HOCs freely dissolved in water (Cfree) will partition...

An investigation of equilibrium concepts

NASA Technical Reports Server (NTRS)

Prozan, R. J.

1982-01-01

A different approach to modeling of the thermochemistry of rocket engine combustion phenomena is presented. The methodology described is based on the hypothesis of a new variational principle applicable to compressible fluid mechanics. This hypothesis is extended to treat the thermochemical behavior of a reacting (equilibrium) gas in an open system.

An analytical study of the dual mass mechanical system stability

NASA Astrophysics Data System (ADS)

Nikolov, Svetoslav; Sinapov, Petko; Kralov, Ivan; Ignatov, Ignat

2011-12-01

In this paper an autonomous, nonlinear model of five ordinary differential equations modeling the motion of a dual mass mechanical system with universal joint is studied. The model is investigated qualitatively. On the base of the stability analysis performed, we obtain that the system is: i) in an equilibrium state, or ii) in a structurally unstable behavior when equilibrium states disappear. In case (i) the system is in a normal technical condition and in case (ii) hard break-downs take place.

TMAP: Tübingen NLTE Model-Atmosphere Package

NASA Astrophysics Data System (ADS)

Werner, Klaus; Dreizler, Stefan; Rauch, Thomas

2012-12-01

The Tübingen NLTE Model-Atmosphere Package (TMAP) is a tool to calculate stellar atmospheres in spherical or plane-parallel geometry in hydrostatic and radiative equilibrium allowing departures from local thermodynamic equilibrium (LTE) for the population of atomic levels. It is based on the Accelerated Lambda Iteration (ALI) method and is able to account for line blanketing by metals. All elements from hydrogen to nickel may be included in the calculation with model atoms which are tailored for the aims of the user.

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

PubMed

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.

GENESIS: new self-consistent models of exoplanetary spectra

NASA Astrophysics Data System (ADS)

Gandhi, Siddharth; Madhusudhan, Nikku

2017-12-01

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

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

PubMed

Li, Guanchen; von Spakovsky, Michael R

2016-09-01

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

Development of a bi-equilibrium model for biomass gasification in a downdraft bed reactor.

PubMed

Biagini, Enrico; Barontini, Federica; Tognotti, Leonardo

2016-02-01

This work proposes a simple and accurate tool for predicting the main parameters of biomass gasification (syngas composition, heating value, flow rate), suitable for process study and system analysis. A multizonal model based on non-stoichiometric equilibrium models and a repartition factor, simulating the bypass of pyrolysis products through the oxidant zone, was developed. The results of tests with different feedstocks (corn cobs, wood pellets, rice husks and vine pruning) in a demonstrative downdraft gasifier (350kW) were used for validation. The average discrepancy between model and experimental results was up to 8 times less than the one with the simple equilibrium model. The repartition factor was successfully related to the operating conditions and characteristics of the biomass to simulate different conditions of the gasifier (variation in potentiality, densification and mixing of feedstock) and analyze the model sensitivity. Copyright © 2015 Elsevier Ltd. All rights reserved.

Lithium-ion Open Circuit Voltage (OCV) curve modelling and its ageing adjustment

NASA Astrophysics Data System (ADS)

Lavigne, L.; Sabatier, J.; Francisco, J. Mbala; Guillemard, F.; Noury, A.

2016-08-01

This paper is a contribution to lithium-ion batteries modelling taking into account aging effects. It first analyses the impact of aging on electrode stoichiometry and then on lithium-ion cell Open Circuit Voltage (OCV) curve. Through some hypotheses and an appropriate definition of the cell state of charge, it shows that each electrode equilibrium potential, but also the whole cell equilibrium potential can be modelled by a polynomial that requires only one adjustment parameter during aging. An adjustment algorithm, based on the idea that for two fixed OCVs, the state of charge between these two equilibrium states is unique for a given aging level, is then proposed. Its efficiency is evaluated on a battery pack constituted of four cells.

Noise-induced extinction for a ratio-dependent predator-prey model with strong Allee effect in prey

NASA Astrophysics Data System (ADS)

Mandal, Partha Sarathi

2018-04-01

In this paper, we study a stochastically forced ratio-dependent predator-prey model with strong Allee effect in prey population. In the deterministic case, we show that the model exhibits the stable interior equilibrium point or limit cycle corresponding to the co-existence of both species. We investigate a probabilistic mechanism of the noise-induced extinction in a zone of stable interior equilibrium point. Computational methods based on the stochastic sensitivity function technique are applied for the analysis of the dispersion of random states near stable interior equilibrium point. This method allows to construct a confidence domain and estimate the threshold value of the noise intensity for a transition from the coexistence to the extinction.

A numerical study of EGS heat extraction process based on a thermal non-equilibrium model for heat transfer in subsurface porous heat reservoir

NASA Astrophysics Data System (ADS)

Chen, Jiliang; Jiang, Fangming

2016-02-01

With a previously developed numerical model, we perform a detailed study of the heat extraction process in enhanced or engineered geothermal system (EGS). This model takes the EGS subsurface heat reservoir as an equivalent porous medium while it considers local thermal non-equilibrium between the rock matrix and the fluid flowing in the fractured rock mass. The application of local thermal non-equilibrium model highlights the temperature-difference heat exchange process occurring in EGS reservoirs, enabling a better understanding of the involved heat extraction process. The simulation results unravel the mechanism of preferential flow or short-circuit flow forming in homogeneously fractured reservoirs of different permeability values. EGS performance, e.g. production temperature and lifetime, is found to be tightly related to the flow pattern in the reservoir. Thermal compensation from rocks surrounding the reservoir contributes little heat to the heat transmission fluid if the operation time of an EGS is shorter than 15 years. We find as well the local thermal equilibrium model generally overestimates EGS performance and for an EGS with better heat exchange conditions in the heat reservoir, the heat extraction process acts more like the local thermal equilibrium process.

Pluto's atmosphere - Models based on refraction, inversion, and vapor-pressure equilibrium

NASA Technical Reports Server (NTRS)

Eshleman, Von R.

1989-01-01

Viking spacecraft radio-occultation measurements indicate that, irrespective of substantial differences, the polar ice cap regions on Mars have inversions similar to those of Pluto, and may also share vapor pressure equilibrium characteristics at the surface. This temperature-inversion phenomenon occurs in a near-surface boundary layer; surface pressure-temperature may correspond to the vapor-pressure equilibrium with CH4 ice, or the temperature may be slightly higher to match the value derived from IRAS data.

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

NASA Astrophysics Data System (ADS)

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

2016-02-01

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

Tropical forests are non-equilibrium ecosystems governed by interspecific competition based on universal 1/6 niche width.

PubMed

Fort, Hugo; Inchausti, Pablo

2013-01-01

Tropical forests are mega-diverse ecosystems that display complex and non-equilibrium dynamics. However, theoretical approaches have largely focused on explaining steady-state behaviour and fitting snapshots of data. Here we show that local and niche interspecific competition can realistically and parsimoniously explain the observed non-equilibrium regime of permanent plots of nine tropical forests, in eight different countries. Our spatially-explicit model, besides predicting with accuracy the main biodiversity metrics for these plots, can also reproduce their dynamics. A central finding is that tropical tree species have a universal niche width of approximately 1/6 of the niche axis that echoes the observed widespread convergence in their functional traits enabling them to exploit similar resources and to coexist despite of having large niche overlap. This niche width yields an average ratio of 0.25 between interspecific and intraspecific competition that corresponds to an intermediate value between the extreme claims of the neutral model and the classical niche-based model of community assembly (where interspecific competition is dominant). In addition, our model can explain and yield observed spatial patterns that classical niche-based and neutral theories cannot.

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

NASA Astrophysics Data System (ADS)

Javarone, Marco Alberto

2016-02-01

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

Two-phase vesicles: a study on evolutionary and stationary models.

PubMed

Sahebifard, MohammadMahdi; Shahidi, Alireza; Ziaei-Rad, Saeed

2017-05-01

In the current article, the dynamic evolution of two-phase vesicles is presented as an extension to a previous stationary model and based on an equilibrium of local forces. In the simplified model, ignoring the effects of membrane inertia, a dynamic equilibrium between the membrane bending potential and local fluid friction is considered in each phase. The equilibrium equations at the domain borders are completed by extended introduction of membrane section reactions. We show that in some cases, the results of stationary and evolutionary models are in agreement with each other and also with experimental observations, while in others the two models differ markedly. The value of our approach is that we can account for unresponsive points of uncertainty using our equations with the local velocity of the lipid membranes and calculating the intermediate states (shapes) in the consequent evolutionary, or response, path.

Recovery of oil from oil-in-water emulsion using biopolymers by adsorptive method.

PubMed

Elanchezhiyan, S Sd; Sivasurian, N; Meenakshi, Sankaran

2014-09-01

In the present study, it is aimed to identify, a low cost sorbent for the recovery of oil from oil-in-water emulsion using biopolymers such as chitin and chitosan. Chitin has the greater adsorption capacity than chitosan due to its hydrophobic nature. The characterizations of chitin and chitosan were done using FTIR, SEM, EDAX, XRD, TGA and DSC techniques. Under batch equilibrium mode, a systematic study was performed to optimize the various equilibrium parameters viz., contact time, pH, dosage, initial concentration of oil, and temperature. The adsorption process reached equilibrium at 40 min of contact time and the percentage removal of oil was found to be higher (90%) in the acidic medium. The Freundlich and Langmuir models were applied to describe the equilibrium isotherms and the isotherm constants were calculated. Thermodynamic parameters such as ΔG°, ΔH° and ΔS° were calculated to find out the nature of the sorption mechanism. The kinetic studies were investigated with reaction-based and diffusion-based models. The suitable mechanism for the removal of oil has been established. Copyright © 2014 Elsevier B.V. All rights reserved.

Non-equilibrium diffusion combustion of a fuel droplet

NASA Astrophysics Data System (ADS)

Tyurenkova, Veronika V.

2012-06-01

A mathematical model for the non-equilibrium combustion of droplets in rocket engines is developed. This model allows to determine the divergence of combustion rate for the equilibrium and non-equilibrium model. Criterion for droplet combustion deviation from equilibrium is introduced. It grows decreasing droplet radius, accommodation coefficient, temperature and decreases on decreasing diffusion coefficient. Also divergence from equilibrium increases on reduction of droplet radius. Droplet burning time essentially increases under non-equilibrium conditions. Comparison of theoretical and experimental data shows that to have adequate solution for small droplets it is necessary to use the non-equilibrium model.

One-Dimensional Transport with Equilibrium Chemistry (OTEQ) - A Reactive Transport Model for Streams and Rivers

USGS Publications Warehouse

Runkel, Robert L.

2010-01-01

OTEQ is a mathematical simulation model used to characterize the fate and transport of waterborne solutes in streams and rivers. The model is formed by coupling a solute transport model with a chemical equilibrium submodel. The solute transport model is based on OTIS, a model that considers the physical processes of advection, dispersion, lateral inflow, and transient storage. The equilibrium submodel is based on MINTEQ, a model that considers the speciation and complexation of aqueous species, acid-base reactions, precipitation/dissolution, and sorption. Within OTEQ, reactions in the water column may result in the formation of solid phases (precipitates and sorbed species) that are subject to downstream transport and settling processes. Solid phases on the streambed may also interact with the water column through dissolution and sorption/desorption reactions. Consideration of both mobile (waterborne) and immobile (streambed) solid phases requires a unique set of governing differential equations and solution techniques that are developed herein. The partial differential equations describing physical transport and the algebraic equations describing chemical equilibria are coupled using the sequential iteration approach. The model's ability to simulate pH, precipitation/dissolution, and pH-dependent sorption provides a means of evaluating the complex interactions between instream chemistry and hydrologic transport at the field scale. This report details the development and application of OTEQ. Sections of the report describe model theory, input/output specifications, model applications, and installation instructions. OTEQ may be obtained over the Internet at http://water.usgs.gov/software/OTEQ.

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

NASA Technical Reports Server (NTRS)

Drew, J. E.

1989-01-01

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

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

NASA Astrophysics Data System (ADS)

Yu, Pei; Huang, Jianing; Jiang, Jiao

2014-10-01

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

Non-equilibrium dynamics from RPMD and CMD.

PubMed

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.

Uniqueness of Nash equilibrium in vaccination games.

PubMed

Bai, Fan

2016-12-01

One crucial condition for the uniqueness of Nash equilibrium set in vaccination games is that the attack ratio monotonically decreases as the vaccine coverage level increasing. We consider several deterministic vaccination models in homogeneous mixing population and in heterogeneous mixing population. Based on the final size relations obtained from the deterministic epidemic models, we prove that the attack ratios can be expressed in terms of the vaccine coverage levels, and also prove that the attack ratios are decreasing functions of vaccine coverage levels. Some thresholds are presented, which depend on the vaccine efficacy. It is proved that for vaccination games in homogeneous mixing population, there is a unique Nash equilibrium for each game.

Equilibrium Phase Behavior of the Square-Well Linear Microphase-Forming Model.

PubMed

Zhuang, Yuan; Charbonneau, Patrick

2016-07-07

We have recently developed a simulation approach to calculate the equilibrium phase diagram of particle-based microphase formers. Here, this approach is used to calculate the phase behavior of the square-well linear model for different strengths and ranges of the linear long-range repulsive component. The results are compared with various theoretical predictions for microphase formation. The analysis further allows us to better understand the mechanism for microphase formation in colloidal suspensions.

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

ERIC Educational Resources Information Center

Navakatikyan, Michael A.; Davison, Michael

2010-01-01

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

Multi-scale modelling of supercapacitors: From molecular simulations to a transmission line model

NASA Astrophysics Data System (ADS)

Pean, C.; Rotenberg, B.; Simon, P.; Salanne, M.

2016-09-01

We perform molecular dynamics simulations of a typical nanoporous-carbon based supercapacitor. The organic electrolyte consists in 1-ethyl-3-methylimidazolium and hexafluorophosphate ions dissolved in acetonitrile. We simulate systems at equilibrium, for various applied voltages. This allows us to determine the relevant thermodynamic (capacitance) and transport (in-pore resistivities) properties. These quantities are then injected in a transmission line model for testing its ability to predict the charging properties of the device. The results from this macroscopic model are in good agreement with non-equilibrium molecular dynamics simulations, which validates its use for interpreting electrochemical impedance experiments.

Examination of the gamma equilibrium point hypothesis when applied to single degree of freedom movements performed with different inertial loads.

PubMed

Bellomo, A; Inbar, G

1997-01-01

One of the theories of human motor control is the gamma Equilibrium Point Hypothesis. It is an attractive theory since it offers an easy control scheme where the planned trajectory shifts monotionically from an initial to a final equilibrium state. The feasibility of this model was tested by reconstructing the virtual trajectory and the stiffness profiles for movements performed with different inertial loads and examining them. Three types of movements were tested: passive movements, targeted movements, and repetitive movements. Each of the movements was performed with five different inertial loads. Plausible virtual trajectories and stiffness profiles were reconstructed based on the gamma Equilibrium Point Hypothesis for the three different types of movements performed with different inertial loads. However, the simple control strategy supported by the model, where the planned trajectory shifts monotonically from an initial to a final equilibrium state, could not be supported for targeted movements performed with added inertial load. To test the feasibility of the model further we must examine the probability that the human motor control system would choose a trajectory more complicated than the actual trajectory to control.

Effects of energy conservation on equilibrium properties of hot asymmetric nuclear matter

NASA Astrophysics Data System (ADS)

Zhang, Zhen; Ko, Che Ming

2018-01-01

Based on the relativistic Vlasov-Uehling-Uhlenbeck transport model, which includes relativistic scalar and vector potentials on baryons, we consider an N -Δ -π system in a box with periodic boundary conditions to study the effects of energy conservation in particle production and absorption processes on the equilibrium properties of the system. The density and temperature of the matter in the box are taken to be similar to the hot dense matter formed in heavy ion collisions at intermediate energies. We find that to maintain the equilibrium numbers of N ,Δ , and π , which depend on the mean-field potentials of N and Δ , we must include these potentials in the energy conservation condition that determines the momenta of outgoing particles after a scattering or decay process. We further find that the baryon scalar potentials mainly affect the Δ and pion equilibrium numbers, while the baryon vector potentials have considerable effect on the effective charged pion ratio at equilibrium. Our results thus indicate that it is essential to include in the transport model the effect of potentials in the energy conservation of a scattering or decay process, which is ignored in most transport models, for studying pion production in heavy ion collisions.

Study on hydraulic property models for water retention and unsaturated hydraulic conductivity in MATSIRO with representation of water table dynamics

NASA Astrophysics Data System (ADS)

Yoshida, N.; Oki, T.

2016-12-01

Appropriate initial condition of soil moisture and water table depth are important factors to reduce uncertainty in hydrological simulations. Approaches to determine the initial water table depth have been developed because of difficulty to get information on global water table depth and soil moisture distributions. However, how is equilibrium soil moisture determined by climate conditions? We try to discuss this issue by using land surface model with representation of water table dynamics (MAT-GW). First, the global pattern of water table depth at equilibrium soil moisture in MAT-GW was verified. The water table depth in MAT-GW was deeper than the previous one at fundamentally arid region because the negative recharge and continuous baseflow made water table depth deeper. It indicated that the hydraulic conductivity used for estimating recharge and baseflow need to be reassessed in MAT-GW. In soil physics field, it is revealed that proper hydraulic property models for water retention and unsaturated hydraulic conductivity should be selected for each soil type. So, the effect of selecting hydraulic property models on terrestrial soil moisture and water table depth were examined.Clapp and Hornburger equation(CH eq.) and Van Genuchten equation(VG eq.) were used as representative hydraulic property models. Those models were integrated on MAT-GW and equilibrium soil moisture and water table depth with using each model were compared. The water table depth and soil moisture at grids which reached equilibrium in both simulations were analyzed. The equilibrium water table depth were deeper in VG eq. than CH eq. in most grids due to shape of hydraulic property models. Then, total soil moisture were smaller in VG eq. than CH eq. at almost all grids which water table depth reached equilibrium. It is interesting that spatial patterns which water table depth reached equilibrium or not were basically similar in both simulations but reverse patterns were shown in east and west part of America. Selection of each hydraulic property model based on soil types may compensate characteristic of models in initialization.

Solute transport with multiple equilibrium-controlled or kinetically controlled chemical reactions

USGS Publications Warehouse

Friedly, John C.; Rubin, Jacob

1992-01-01

A new approach is applied to the problem of modeling solute transport accompanied by many chemical reactions. The approach, based on concepts of the concentration space and its stoichiometric subspaces, uses elements of the subspaces as primary dependent variables. It is shown that the resulting model equations are compact in form, isolate the chemical reaction expressions from flow expressions, and can be used for either equilibrium or kinetically controlled reactions. The implications of the results on numerical algorithms for solving the equations are discussed. The application of the theory is illustrated throughout with examples involving a simple but broadly representative set of reactions previously considered in the literature. Numerical results are presented for four interconnected reactions: a homogeneous complexation reaction, two sorption reactions, and a dissolution/precipitation reaction. Three cases are considered: (1) four kinetically controlled reactions, (2) four equilibrium-controlled reactions, and (3) a system with two kinetically controlled reactions and two equilibrium-controlled reactions.

Spectral Quasi-Equilibrium Manifold for Chemical Kinetics.

PubMed

Kooshkbaghi, Mahdi; Frouzakis, Christos E; Boulouchos, Konstantinos; Karlin, Iliya V

2016-05-26

The Spectral Quasi-Equilibrium Manifold (SQEM) method is a model reduction technique for chemical kinetics based on entropy maximization under constraints built by the slowest eigenvectors at equilibrium. The method is revisited here and discussed and validated through the Michaelis-Menten kinetic scheme, and the quality of the reduction is related to the temporal evolution and the gap between eigenvalues. SQEM is then applied to detailed reaction mechanisms for the homogeneous combustion of hydrogen, syngas, and methane mixtures with air in adiabatic constant pressure reactors. The system states computed using SQEM are compared with those obtained by direct integration of the detailed mechanism, and good agreement between the reduced and the detailed descriptions is demonstrated. The SQEM reduced model of hydrogen/air combustion is also compared with another similar technique, the Rate-Controlled Constrained-Equilibrium (RCCE). For the same number of representative variables, SQEM is found to provide a more accurate description.

First-principles atomistic Wulff constructions for an equilibrium rutile TiO2 shape modeling

NASA Astrophysics Data System (ADS)

Jiang, Fengzhou; Yang, Lei; Zhou, Dali; He, Gang; Zhou, Jiabei; Wang, Fanhou; Chen, Zhi-Gang

2018-04-01

Identifying the exposed surfaces of rutile TiO2 crystal is crucial for its industry application and surface engineering. In this study, the shape of the rutile TiO2 was constructed by applying equilibrium thermodynamics of TiO2 crystals via first-principles density functional theory (DFT) and Wulff principles. From the DFT calculations, the surface energies of six low-index stoichiometric facets of TiO2 are determined after the calibrations of crystal structure. And then, combined surface energy calculations and Wulff principles, a geometric model of equilibrium rutile TiO2 is built up, which is coherent with the typical morphology of fully-developed equilibrium TiO2 crystal. This study provides fundamental theoretical guidance for the surface analysis and surface modification of the rutile TiO2-based materials from experimental research to industry manufacturing.

A novel multiphysic model for simulation of swelling equilibrium of ionized thermal-stimulus responsive hydrogels

NASA Astrophysics Data System (ADS)

Li, Hua; Wang, Xiaogui; Yan, Guoping; Lam, K. Y.; Cheng, Sixue; Zou, Tao; Zhuo, Renxi

2005-03-01

In this paper, a novel multiphysic mathematical model is developed for simulation of swelling equilibrium of ionized temperature sensitive hydrogels with the volume phase transition, and it is termed the multi-effect-coupling thermal-stimulus (MECtherm) model. This model consists of the steady-state Nernst-Planck equation, Poisson equation and swelling equilibrium governing equation based on the Flory's mean field theory, in which two types of polymer-solvent interaction parameters, as the functions of temperature and polymer-network volume fraction, are specified with or without consideration of the hydrogen bond interaction. In order to examine the MECtherm model consisting of nonlinear partial differential equations, a meshless Hermite-Cloud method is used for numerical solution of one-dimensional swelling equilibrium of thermal-stimulus responsive hydrogels immersed in a bathing solution. The computed results are in very good agreements with experimental data for the variation of volume swelling ratio with temperature. The influences of the salt concentration and initial fixed-charge density are discussed in detail on the variations of volume swelling ratio of hydrogels, mobile ion concentrations and electric potential of both interior hydrogels and exterior bathing solution.

MAGNETAR GIANT FLARES AND THEIR PRECURSORS-FLUX ROPE ERUPTIONS WITH CURRENT SHEETS

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

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

2013-07-10

We propose a catastrophic magnetospheric model for magnetar precursors and their successive giant flares. Axisymmetric models of the magnetosphere, which contain both a helically twisted flux rope and a current sheet, are established based on force-free field configurations. In this model, the helically twisted flux rope would lose its equilibrium and erupt abruptly in response to the slow and quasi-static variations at the ultra-strongly magnetized neutron star's surface. In a previous model without current sheets, only one critical point exists in the flux rope equilibrium curve. New features show up in the equilibrium curves for the flux rope when currentmore » sheets appear in the magnetosphere. The causal connection between the precursor and the giant flare, as well as the temporary re-entry of the quiescent state between the precursor and the giant flare, can be naturally explained. Magnetic energy would be released during the catastrophic state transitions. The detailed energetics of the model are also discussed. The current sheet created by the catastrophic loss of equilibrium of the flux rope provides an ideal place for magnetic reconnection. We point out the importance of magnetic reconnection for further enhancement of the energy release during eruptions.« less

Dynamic non-equilibrium wall-modeling for large eddy simulation at high Reynolds numbers

NASA Astrophysics Data System (ADS)

Kawai, Soshi; Larsson, Johan

2013-01-01

A dynamic non-equilibrium wall-model for large-eddy simulation at arbitrarily high Reynolds numbers is proposed and validated on equilibrium boundary layers and a non-equilibrium shock/boundary-layer interaction problem. The proposed method builds on the prior non-equilibrium wall-models of Balaras et al. [AIAA J. 34, 1111-1119 (1996)], 10.2514/3.13200 and Wang and Moin [Phys. Fluids 14, 2043-2051 (2002)], 10.1063/1.1476668: the failure of these wall-models to accurately predict the skin friction in equilibrium boundary layers is shown and analyzed, and an improved wall-model that solves this issue is proposed. The improvement stems directly from reasoning about how the turbulence length scale changes with wall distance in the inertial sublayer, the grid resolution, and the resolution-characteristics of numerical methods. The proposed model yields accurate resolved turbulence, both in terms of structure and statistics for both the equilibrium and non-equilibrium flows without the use of ad hoc corrections. Crucially, the model accurately predicts the skin friction, something that existing non-equilibrium wall-models fail to do robustly.

Thermodynamic Modeling and Optimization of the Copper Flash Converting Process Using the Equilibrium Constant Method

NASA Astrophysics Data System (ADS)

Li, Ming-zhou; Zhou, Jie-min; Tong, Chang-ren; Zhang, Wen-hai; Chen, Zhuo; Wang, Jin-liang

2018-05-01

Based on the principle of multiphase equilibrium, a mathematical model of the copper flash converting process was established by the equilibrium constant method, and a computational system was developed with the use of MetCal software platform. The mathematical model was validated by comparing simulated outputs, industrial data, and published data. To obtain high-quality blister copper, a low copper content in slag, and increased impurity removal rate, the model was then applied to investigate the effects of the operational parameters [oxygen/feed ratio (R OF), flux rate (R F), and converting temperature (T)] on the product weights, compositions, and the distribution behaviors of impurity elements. The optimized results showed that R OF, R F, and T should be controlled at approximately 156 Nm3/t, within 3.0 pct, and at approximately 1523 K (1250 °C), respectively.

Punctuated equilibrium and power law in economic dynamics

NASA Astrophysics Data System (ADS)

Gupta, Abhijit Kar

2012-02-01

This work is primarily based on a recently proposed toy model by Thurner et al. (2010) [3] on Schumpeterian economic dynamics (inspired by the idea of economist Joseph Schumpeter [9]). Interestingly, punctuated equilibrium has been shown to emerge from the dynamics. The punctuated equilibrium and Power law are known to be associated with similar kinds of biologically relevant evolutionary models proposed in the past. The occurrence of the Power law is a signature of Self-Organised Criticality (SOC). In our view, power laws can be obtained by controlling the dynamics through incorporating the idea of feedback into the algorithm in some way. The so-called 'feedback' was achieved by introducing the idea of fitness and selection processes in the biological evolutionary models. Therefore, we examine the possible emergence of a power law by invoking the concepts of 'fitness' and 'selection' in the present model of economic evolution.

A thermal NO(x) prediction model - Scalar computation module for CFD codes with fluid and kinetic effects

NASA Technical Reports Server (NTRS)

Mcbeath, Giorgio; Ghorashi, Bahman; Chun, Kue

1993-01-01

A thermal NO(x) prediction model is developed to interface with a CFD, k-epsilon based code. A converged solution from the CFD code is the input to the postprocessing model for prediction of thermal NO(x). The model uses a decoupled analysis to estimate the equilibrium level of (NO(x))e which is the constant rate limit. This value is used to estimate the flame (NO(x)) and in turn predict the rate of formation at each node using a two-step Zeldovich mechanism. The rate is fixed on the NO(x) production rate plot by estimating the time to reach equilibrium by a differential analysis based on the reaction: O + N2 = NO + N. The rate is integrated in the nonequilibrium time space based on the residence time at each node in the computational domain. The sum of all nodal predictions yields the total NO(x) level.

Modeling Multivalent Ligand-Receptor Interactions with Steric Constraints on Configurations of Cell-Surface Receptor Aggregates

PubMed Central

Monine, Michael I.; Posner, Richard G.; Savage, Paul B.; Faeder, James R.; Hlavacek, William S.

2010-01-01

Abstract We use flow cytometry to characterize equilibrium binding of a fluorophore-labeled trivalent model antigen to bivalent IgE-FcεRI complexes on RBL cells. We find that flow cytometric measurements are consistent with an equilibrium model for ligand-receptor binding in which binding sites are assumed to be equivalent and ligand-induced receptor aggregates are assumed to be acyclic. However, this model predicts extensive receptor aggregation at antigen concentrations that yield strong cellular secretory responses, which is inconsistent with the expectation that large receptor aggregates should inhibit such responses. To investigate possible explanations for this discrepancy, we evaluate four rule-based models for interaction of a trivalent ligand with a bivalent cell-surface receptor that relax simplifying assumptions of the equilibrium model. These models are simulated using a rule-based kinetic Monte Carlo approach to investigate the kinetics of ligand-induced receptor aggregation and to study how the kinetics and equilibria of ligand-receptor interaction are affected by steric constraints on receptor aggregate configurations and by the formation of cyclic receptor aggregates. The results suggest that formation of linear chains of cyclic receptor dimers may be important for generating secretory signals. Steric effects that limit receptor aggregation and transient formation of small receptor aggregates may also be important. PMID:20085718

Liquid-liquid equilibria for the ternary systems sulfolane + octane + benzene, sulfolane + octane + toluene and sulfolane + octane + p-xylene

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

Lee, S.; Kim, H.

1995-03-01

Sulfolane is widely used as a solvent for the extraction of aromatic hydrocarbons. Ternary phase equilibrium data are essential for the proper understanding of the solvent extraction process. Liquid-liquid equilibrium data for the systems sulfolane + octane + benzene, sulfolane + octane + toluene and sulfolane + octane + p-xylene were determined at 298.15, 308.15, and 318.15 K. Tie line data were satisfactorily correlated by the Othmer and Tobias method. The experimental data were compared with the values calculated by the UNIQUAC and NRTL models. Good quantitative agreement was obtained with these models. However, the calculated values based on themore » NRTL model were found to be better than those based on the UNIQUAC model.« less

Bearing capacity analysis and design of highway base materials reinforced with geofabrics.

DOT National Transportation Integrated Search

2005-06-01

The primary objective of this study was to develop and implement mathematical bearing capacity models originally proposed by Hopkins (1988, 1991) and Slepak and Hopkins (1993; 1995). These advanced models, which are based on limit equilibrium and are...

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

NASA Astrophysics Data System (ADS)

Han, Fei; Cheng, Lin

2017-04-01

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

Physico-chemical processes for landfill leachate treatment: Experiments and mathematical models

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

Xing, W.; Ngo, H.H.; Kim, S.H.

2008-07-01

In this study, the adsorption of synthetic landfill leachate onto four kinds of activated carbon has been investigated. From the equilibrium and kinetics experiments, it was observed that coal based PAC presented the highest organic pollutants removal efficiency (54%), followed by coal based GAC (50%), wood based GAC (33%) and wood based PAC (14%). The adsorption equilibrium of PAC and GAC was successfully predicted by Henry-Freundlich adsorption model whilst LDFA + Dual isotherm Kinetics model could describe well the batch adsorption kinetics. The flocculation and flocculation-adsorption experiments were also conducted. The results indicated that flocculation did not perform well onmore » organics removal because of the dominance of low molecular weight organic compounds in synthetic landfill leachate. Consequently, flocculation as pretreatment to adsorption and a combination of flocculation-adsorption could not improve much the organic removal efficiency for the single adsorption process.« less

Comparative analysis of quantum cascade laser modeling based on density matrices and non-equilibrium Green's functions

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

Lindskog, M., E-mail: martin.lindskog@teorfys.lu.se; Wacker, A.; Wolf, J. M.

2014-09-08

We study the operation of an 8.5 μm quantum cascade laser based on GaInAs/AlInAs lattice matched to InP using three different simulation models based on density matrix (DM) and non-equilibrium Green's function (NEGF) formulations. The latter advanced scheme serves as a validation for the simpler DM schemes and, at the same time, provides additional insight, such as the temperatures of the sub-band carrier distributions. We find that for the particular quantum cascade laser studied here, the behavior is well described by simple quantum mechanical estimates based on Fermi's golden rule. As a consequence, the DM model, which includes second order currents,more » agrees well with the NEGF results. Both these simulations are in accordance with previously reported data and a second regrown device.« less

Once more on the equilibrium-point hypothesis (lambda model) for motor control.

PubMed

Feldman, A G

1986-03-01

The equilibrium control hypothesis (lambda model) is considered with special reference to the following concepts: (a) the length-force invariant characteristic (IC) of the muscle together with central and reflex systems subserving its activity; (b) the tonic stretch reflex threshold (lambda) as an independent measure of central commands descending to alpha and gamma motoneurons; (c) the equilibrium point, defined in terms of lambda, IC and static load characteristics, which is associated with the notion that posture and movement are controlled by a single mechanism; and (d) the muscle activation area (a reformulation of the "size principle")--the area of kinematic and command variables in which a rank-ordered recruitment of motor units takes place. The model is used for the interpretation of various motor phenomena, particularly electromyographic patterns. The stretch reflex in the lambda model has no mechanism to follow-up a certain muscle length prescribed by central commands. Rather, its task is to bring the system to an equilibrium, load-dependent position. Another currently popular version defines the equilibrium point concept in terms of alpha motoneuron activity alone (the alpha model). Although the model imitates (as does the lambda model) spring-like properties of motor performance, it nevertheless is inconsistent with a substantial data base on intact motor control. An analysis of alpha models, including their treatment of motor performance in deafferented animals, reveals that they suffer from grave shortcomings. It is concluded that parameterization of the stretch reflex is a basis for intact motor control. Muscle deafferentation impairs this graceful mechanism though it does not remove the possibility of movement.

Impact of ionization equilibrium on electrokinetic flow of weak electrolytes in nanochannels

NASA Astrophysics Data System (ADS)

Ji, Ziwei; Huang, Zhuo; Chen, Bowei; He, Yuhui; Tsutsui, Makusu; Miao, Xiangshui

2018-07-01

Weak electrolyte transport in nanochannels or nanopores has been actively explored in recent experiments. In this paper, we establish a new electrokinetic model where the ionization balance effect of weak electrolytes is outlined, and performed numerical calculations for H3PO4 concentration-biased nanochannel systems. By considering the roles of local chemical equilibrium in phosphorous acid ionization, the simulation results show quantitative agreement with experimental observations. Based on the model, we predict that enhanced energy harvesting capacity could be accomplished by utilizing weak electrolytes compared to the conventional strong electrolyte approaches in a concentration gradient-based power-generating system.

Mapping Isobaric Aging onto the Equilibrium Phase Diagram.

PubMed

Niss, Kristine

2017-09-15

The linear volume relaxation and the nonlinear volume aging of a glass-forming liquid are measured, directly compared, and used to extract the out-of-equilibrium relaxation time. This opens a window to investigate how the relaxation time depends on temperature, structure, and volume in parts of phase space that are not accessed by the equilibrium liquid. It is found that the temperature dependence of relaxation time is non-Arrhenius even in the isostructural case-challenging the Adam-Gibbs entropy model. Based on the presented data and the idea that aging happens through quasiequilibrium states, we suggest a mapping of the out-of-equilibrium states during isobaric aging to the equilibrium phase diagram. This mapping implies the existence of isostructural lines in the equilibrium phase diagram. The relaxation time is found to depend on the bath temperature, density, and a just single structural parameter, referred to as an effective temperature.

Influence of arc current and pressure on non-chemical equilibrium air arc behavior

NASA Astrophysics Data System (ADS)

Yi, WU; Yufei, CUI; Jiawei, DUAN; Hao, SUN; Chunlin, WANG; Chunping, NIU

2018-01-01

The influence of arc current and pressure on the non-chemical equilibrium (non-CE) air arc behavior of a nozzle structure was investigated based on the self-consistent non-chemical equilibrium model. The arc behavior during both the arc burning and arc decay phases were discussed at different currents and different pressures. We also devised the concept of a non-equilibrium parameter for a better understanding of non-CE effects. During the arc burning phase, the increasing current leads to a decrease of the non-equilibrium parameter of the particles in the arc core, while the increasing pressure leads to an increase of the non-equilibrium parameter of the particles in the arc core. During the arc decay phase, the non-CE effect will decrease by increasing the arc burning current and the nozzle pressure. Three factors together—convection, diffusion and chemical reactions—influence non-CE behavior.

Steepest entropy ascent quantum thermodynamic model of electron and phonon transport

NASA Astrophysics Data System (ADS)

Li, Guanchen; von Spakovsky, Michael R.; Hin, Celine

2018-01-01

An advanced nonequilibrium thermodynamic model for electron and phonon transport is formulated based on the steepest-entropy-ascent quantum thermodynamics framework. This framework, based on the principle of steepest entropy ascent (or the equivalent maximum entropy production principle), inherently satisfies the laws of thermodynamics and mechanics and is applicable at all temporal and spatial scales even in the far-from-equilibrium realm. Specifically, the model is proven to recover the Boltzmann transport equations in the near-equilibrium limit and the two-temperature model of electron-phonon coupling when no dispersion is assumed. The heat and mass transport at a temperature discontinuity across a homogeneous interface where the dispersion and coupling of electron and phonon transport are both considered are then modeled. Local nonequilibrium system evolution and nonquasiequilibrium interactions are predicted and the results discussed.

A collisional-radiative model of iron vapour in a thermal arc plasma

NASA Astrophysics Data System (ADS)

Baeva, M.; Uhrlandt, D.; Murphy, A. B.

2017-06-01

A collisional-radiative model for the ground state and fifty effective excited levels of atomic iron, and one level for singly-ionized iron, is set up for technological plasmas. Attention is focused on the population of excited states of atomic iron as a result of excitation, de-excitation, ionization, recombination and spontaneous emission. Effective rate coefficients for ionization and recombination, required in non-equilibrium plasma transport models, are also obtained. The collisional-radiative model is applied to a thermal arc plasma. Input parameters for the collisional-radiative model are provided by a magnetohydrodynamic simulation of a gas-metal welding arc, in which local thermodynamic equilibrium is assumed and the treatment of the transport of metal vapour is based on combined diffusion coefficients. The results clearly identify the conditions in the arc, under which the atomic state distribution satisfies the Boltzmann distribution, with an excitation temperature equal to the plasma temperature. These conditions are met in the central part of the arc, even though a local temperature minimum occurs here. This provides assurance that diagnostic methods based on local thermodynamic equilibrium, in particular those of optical emission spectroscopy, are reliable here. In contrast, deviations from the equilibrium atomic-state distribution are obtained in the near-electrode and arc fringe regions. As a consequence, the temperatures determined from the ratio of line intensities and number densities obtained from the emission coefficient in these regions are questionable. In this situation, the collisional-radiative model can be used as a diagnostic tool to assist in the interpretation of spectroscopic measurements.

Equilibrium sampling by reweighting nonequilibrium simulation trajectories

NASA Astrophysics Data System (ADS)

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.

Equilibrium sampling by reweighting nonequilibrium simulation trajectories.

PubMed

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.

Heat transfer measurements on biconics at incidence in hypersonic high enthalpy air and nitrogen flows

NASA Technical Reports Server (NTRS)

Gai, S. L.; Cain, T.; Joe, W. S.; Sandeman, R. J.; Miller, C. G.

1988-01-01

Heat transfer rate measurements have been obtained at 0, 5, 15, and 21 deg angles-of-attack for a straight biconic scale model of an aeroassisted orbital vehicle proposed for planetary probe missions. Heat-transfer distributions were measured using palladium thin-film resistance gauges deposited on a glass-ceramic substrate. The windward heat transfer correlations were based on equilibrium flow in the shock layer of the model, although the flow may depart from equilibrium in the flow-field.

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

NASA Astrophysics Data System (ADS)

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 decisions, i.e., on/off status for the units, and therefore optimality conditions cannot be directly applied. To avoid limitations provoked by binary variables, while retaining the advantages of using optimality conditions, we define the multi-period market equilibrium using Benders decomposition, which allows computing binary variables through the master problem and continuous variables through the subproblem. Finally, we illustrate these market equilibrium concepts through several case studies.

Global dynamics of a network-based SIQRS epidemic model with demographics and vaccination

NASA Astrophysics Data System (ADS)

Huang, Shouying; Chen, Fengde; Chen, Lijuan

2017-02-01

This paper investigates a new SIQRS epidemic model with demographics and vaccination on complex heterogeneous networks. We analytically derive the basic reproduction number R0, which determines not only the existence of endemic equilibrium but also the global dynamics of the model. The permanence of the disease and the globally asymptotical stability of disease-free equilibrium are proved in detail. By using a monotone iterative technique, we show that the unique endemic equilibrium is globally attractive under certain conditions. Our results really improve and enrich the results in Li et al (2014) [14]. Interestingly, the basic reproduction number R0 bears no relation to the degree-dependent birth, but our simulations indicate that the degree-dependent birth does affect the epidemic dynamics. Furthermore, we find that quarantine plays a more active role than vaccination in controlling the disease.

Magma transport and metasomatism in the mantle: a critical review of current geochemical models

USGS Publications Warehouse

Nielson, J.E.; Wilshire, H.G.

1993-01-01

Conflicting geochemical models of metasomatic interactions between mantle peridotite and melt all assume that mantle reactions reflect chromatographic processes. Examination of field, petrological, and compositional data suggests that the hypothesis of chromatographic fractionation based on the supposition of large-scale percolative processes needs review and revision. Well-constrained rock and mineral data from xenoliths indicate that many elements that behave incompatibly in equilibrium crystallization processes are absorbed immediately when melts emerge from conduits into depleted peridotite. After reacting to equilibrium with the peridotite, melt that percolates away from the conduit is largely depleted of incompatible elements. Continued addition of melts extends the zone of equilibrium farther from the conduit. Such a process resembles ion-exchange chromatography for H2O purification, rather than the model of chromatographic species separation. -from Authors

Solidification Sequence of Spray-Formed Steels

NASA Astrophysics Data System (ADS)

Zepon, Guilherme; Ellendt, Nils; Uhlenwinkel, Volker; Bolfarini, Claudemiro

2016-02-01

Solidification in spray-forming is still an open discussion in the atomization and deposition area. This paper proposes a solidification model based on the equilibrium solidification path of alloys. The main assumptions of the model are that the deposition zone temperature must be above the alloy's solidus temperature and that the equilibrium liquid fraction at this temperature is reached, which involves partial remelting and/or redissolution of completely solidified droplets. When the deposition zone is cooled, solidification of the remaining liquid takes place under near equilibrium conditions. Scanning electron microscopy (SEM) and optical microscopy (OM) were used to analyze the microstructures of two different spray-formed steel grades: (1) boron modified supermartensitic stainless steel (SMSS) and (2) D2 tool steel. The microstructures were analyzed to determine the sequence of phase formation during solidification. In both cases, the solidification model proposed was validated.

A Hierarchy of Heuristic-Based Models of Crowd Dynamics

NASA Astrophysics Data System (ADS)

Degond, P.; Appert-Rolland, C.; Moussaïd, M.; Pettré, J.; Theraulaz, G.

2013-09-01

We derive a hierarchy of kinetic and macroscopic models from a noisy variant of the heuristic behavioral Individual-Based Model of Ngai et al. (Disaster Med. Public Health Prep. 3:191-195, 2009) where pedestrians are supposed to have constant speeds. This IBM supposes that pedestrians seek the best compromise between navigation towards their target and collisions avoidance. We first propose a kinetic model for the probability distribution function of pedestrians. Then, we derive fluid models and propose three different closure relations. The first two closures assume that the velocity distribution function is either a Dirac delta or a von Mises-Fisher distribution respectively. The third closure results from a hydrodynamic limit associated to a Local Thermodynamical Equilibrium. We develop an analogy between this equilibrium and Nash equilibria in a game theoretic framework. In each case, we discuss the features of the models and their suitability for practical use.

Accelerating Multiagent Reinforcement Learning by Equilibrium Transfer.

PubMed

Hu, Yujing; Gao, Yang; An, Bo

2015-07-01

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

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

NASA Astrophysics Data System (ADS)

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

1990-12-01

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

Thermodynamic Model Formulations for Inhomogeneous Solids with Application to Non-isothermal Phase Field Modelling

NASA Astrophysics Data System (ADS)

Gladkov, Svyatoslav; Kochmann, Julian; Reese, Stefanie; Hütter, Markus; Svendsen, Bob

2016-04-01

The purpose of the current work is the comparison of thermodynamic model formulations for chemically and structurally inhomogeneous solids at finite deformation based on "standard" non-equilibrium thermodynamics [SNET: e. g. S. de Groot and P. Mazur, Non-equilibrium Thermodynamics, North Holland, 1962] and the general equation for non-equilibrium reversible-irreversible coupling (GENERIC) [H. C. Öttinger, Beyond Equilibrium Thermodynamics, Wiley Interscience, 2005]. In the process, non-isothermal generalizations of standard isothermal conservative [e. g. J. W. Cahn and J. E. Hilliard, Free energy of a non-uniform system. I. Interfacial energy. J. Chem. Phys. 28 (1958), 258-267] and non-conservative [e. g. S. M. Allen and J. W. Cahn, A macroscopic theory for antiphase boundary motion and its application to antiphase domain coarsening. Acta Metall. 27 (1979), 1085-1095; A. G. Khachaturyan, Theory of Structural Transformations in Solids, Wiley, New York, 1983] diffuse interface or "phase-field" models [e. g. P. C. Hohenberg and B. I. Halperin, Theory of dynamic critical phenomena, Rev. Modern Phys. 49 (1977), 435-479; N. Provatas and K. Elder, Phase Field Methods in Material Science and Engineering, Wiley-VCH, 2010.] for solids are obtained. The current treatment is consistent with, and includes, previous works [e. g. O. Penrose and P. C. Fife, Thermodynamically consistent models of phase-field type for the kinetics of phase transitions, Phys. D 43 (1990), 44-62; O. Penrose and P. C. Fife, On the relation between the standard phase-field model and a "thermodynamically consistent" phase-field model. Phys. D 69 (1993), 107-113] on non-isothermal systems as a special case. In the context of no-flux boundary conditions, the SNET- and GENERIC-based approaches are shown to be completely consistent with each other and result in equivalent temperature evolution relations.

Improved partition equilibrium model for predicting analyte response in electrospray ionization mass spectrometry.

PubMed

Du, Lihong; White, Robert L

2009-02-01

A previously proposed partition equilibrium model for quantitative prediction of analyte response in electrospray ionization mass spectrometry is modified to yield an improved linear relationship. Analyte mass spectrometer response is modeled by a competition mechanism between analyte and background electrolytes that is based on partition equilibrium considerations. The correlation between analyte response and solution composition is described by the linear model over a wide concentration range and the improved model is shown to be valid for a wide range of experimental conditions. The behavior of an analyte in a salt solution, which could not be explained by the original model, is correctly predicted. The ion suppression effects of 16:0 lysophosphatidylcholine (LPC) on analyte signals are attributed to a combination of competition for excess charge and reduction of total charge due to surface tension effects. In contrast to the complicated mathematical forms that comprise the original model, the simplified model described here can more easily be employed to predict analyte mass spectrometer responses for solutions containing multiple components. Copyright (c) 2008 John Wiley & Sons, Ltd.

One-dimensional thermohydraulic code THESEUS and its application to chilldown process simulation in two-phase hydrogen flows

NASA Astrophysics Data System (ADS)

Papadimitriou, P.; Skorek, T.

THESUS is a thermohydraulic code for the calculation of steady state and transient processes of two-phase cryogenic flows. The physical model is based on four conservation equations with separate liquid and gas phase mass conservation equations. The thermohydraulic non-equilibrium is calculated by means of evaporation and condensation models. The mechanical non-equilibrium is modeled by a full-range drift-flux model. Also heat conduction in solid structures and heat exchange for the full spectrum of heat transfer regimes can be simulated. Test analyses of two-channel chilldown experiments and comparisons with the measured data have been performed.

Punctuated equilibrium dynamics in human communications

NASA Astrophysics Data System (ADS)

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

2015-10-01

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

Flux-split algorithms for flows with non-equilibrium chemistry and vibrational relaxation

NASA Technical Reports Server (NTRS)

Grossman, B.; Cinnella, P.

1990-01-01

The present consideration of numerical computation methods for gas flows with nonequilibrium chemistry thermodynamics gives attention to an equilibrium model, a general nonequilibrium model, and a simplified model based on vibrational relaxation. Flux-splitting procedures are developed for the fully-coupled inviscid equations encompassing fluid dynamics and both chemical and internal energy-relaxation processes. A fully coupled and implicit large-block structure is presented which embodies novel forms of flux-vector split and flux-difference split algorithms valid for nonequilibrium flow; illustrative high-temperature shock tube and nozzle flow examples are given.

A numerical code for a three-dimensional magnetospheric MHD equilibrium model

NASA Technical Reports Server (NTRS)

Voigt, G.-H.

1992-01-01

Two dimensional and three dimensional MHD equilibrium models were begun for Earth's magnetosphere. The original proposal was motivated by realizing that global, purely data based models of Earth's magnetosphere are inadequate for studying the underlying plasma physical principles according to which the magnetosphere evolves on the quasi-static convection time scale. Complex numerical grid generation schemes were established for a 3-D Poisson solver, and a robust Grad-Shafranov solver was coded for high beta MHD equilibria. Thus, the effects were calculated of both the magnetopause geometry and boundary conditions on the magnetotail current distribution.

Decoupled scheme based on the Hermite expansion to construct lattice Boltzmann models for the compressible Navier-Stokes equations with arbitrary specific heat ratio.

PubMed

Hu, Kainan; Zhang, Hongwu; Geng, Shaojuan

2016-10-01

A decoupled scheme based on the Hermite expansion to construct lattice Boltzmann models for the compressible Navier-Stokes equations with arbitrary specific heat ratio is proposed. The local equilibrium distribution function including the rotational velocity of particle is decoupled into two parts, i.e., the local equilibrium distribution function of the translational velocity of particle and that of the rotational velocity of particle. From these two local equilibrium functions, two lattice Boltzmann models are derived via the Hermite expansion, namely one is in relation to the translational velocity and the other is connected with the rotational velocity. Accordingly, the distribution function is also decoupled. After this, the evolution equation is decoupled into the evolution equation of the translational velocity and that of the rotational velocity. The two evolution equations evolve separately. The lattice Boltzmann models used in the scheme proposed by this work are constructed via the Hermite expansion, so it is easy to construct new schemes of higher-order accuracy. To validate the proposed scheme, a one-dimensional shock tube simulation is performed. The numerical results agree with the analytical solutions very well.

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

NASA Astrophysics Data System (ADS)

Dettmer, Simon L.; Berg, Johannes

2018-02-01

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

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

NASA Astrophysics Data System (ADS)

Ren, Xiaolin

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

Configuration maintaining control of three-body ring tethered system based on thrust compensation

NASA Astrophysics Data System (ADS)

Huang, Panfeng; Liu, Binbin; Zhang, Fan

2016-06-01

Space multi-tethered systems have shown broad prospects in remote observation missions. This paper mainly focuses on the dynamics and configuration maintaining control of space spinning three-body ring tethered system for such mission. Firstly, we establish the spinning dynamic model of the three-body ring tethered system considering the elasticity of the tether using Newton-Euler method, and then validate the suitability of this model by numerical simulation. Subsequently, LP (Likins-Pringle) initial equilibrium conditions for the tethered system are derived based on rigid body's equilibrium theory. Simulation results show that tether slack, snapping and interaction between the tethers exist in the three-body ring system, and its' configuration can not be maintained without control. Finally, a control strategy based on thrust compensation, namely thrust to simulate tether compression under LP initial equilibrium conditions is designed to solve the configuration maintaining control problem. Control effects are verified by numerical simulation compared with uncontrolled situation. Simulation results show that the configuration of the three-body ring tethered system could maintain under this active control strategy.

The Secondary Organic Aerosol Processor (SOAP v1.0) model: a unified model with different ranges of complexity based on the molecular surrogate approach

NASA Astrophysics Data System (ADS)

Couvidat, F.; Sartelet, K.

2015-04-01

In this paper the Secondary Organic Aerosol Processor (SOAP v1.0) model is presented. This model determines the partitioning of organic compounds between the gas and particle phases. It is designed to be modular with different user options depending on the computation time and the complexity required by the user. This model is based on the molecular surrogate approach, in which each surrogate compound is associated with a molecular structure to estimate some properties and parameters (hygroscopicity, absorption into the aqueous phase of particles, activity coefficients and phase separation). Each surrogate can be hydrophilic (condenses only into the aqueous phase of particles), hydrophobic (condenses only into the organic phases of particles) or both (condenses into both the aqueous and the organic phases of particles). Activity coefficients are computed with the UNIFAC (UNIversal Functional group Activity Coefficient; Fredenslund et al., 1975) thermodynamic model for short-range interactions and with the Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) parameterization for medium- and long-range interactions between electrolytes and organic compounds. Phase separation is determined by Gibbs energy minimization. The user can choose between an equilibrium representation and a dynamic representation of organic aerosols (OAs). In the equilibrium representation, compounds in the particle phase are assumed to be at equilibrium with the gas phase. However, recent studies show that the organic aerosol is not at equilibrium with the gas phase because the organic phases could be semi-solid (very viscous liquid phase). The condensation-evaporation of organic compounds could then be limited by the diffusion in the organic phases due to the high viscosity. An implicit dynamic representation of secondary organic aerosols (SOAs) is available in SOAP with OAs divided into layers, the first layer being at the center of the particle (slowly reaches equilibrium) and the final layer being near the interface with the gas phase (quickly reaches equilibrium). Although this dynamic implicit representation is a simplified approach to model condensation-evaporation with a low number of layers and short CPU (central processing unit) time, it shows good agreements with an explicit representation of condensation-evaporation (no significant differences after a few hours of condensation).

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

PubMed

Poliszczuk, Tatiana; Broda, Daria

2010-01-01

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

A framework for modelling gene regulation which accommodates non-equilibrium mechanisms.

PubMed

Ahsendorf, Tobias; Wong, Felix; Eils, Roland; Gunawardena, Jeremy

2014-12-05

Gene regulation has, for the most part, been quantitatively analysed by assuming that regulatory mechanisms operate at thermodynamic equilibrium. This formalism was originally developed to analyse the binding and unbinding of transcription factors from naked DNA in eubacteria. Although widely used, it has made it difficult to understand the role of energy-dissipating, epigenetic mechanisms, such as DNA methylation, nucleosome remodelling and post-translational modification of histones and co-regulators, which act together with transcription factors to regulate gene expression in eukaryotes. Here, we introduce a graph-based framework that can accommodate non-equilibrium mechanisms. A gene-regulatory system is described as a graph, which specifies the DNA microstates (vertices), the transitions between microstates (edges) and the transition rates (edge labels). The graph yields a stochastic master equation for how microstate probabilities change over time. We show that this framework has broad scope by providing new insights into three very different ad hoc models, of steroid-hormone responsive genes, of inherently bounded chromatin domains and of the yeast PHO5 gene. We find, moreover, surprising complexity in the regulation of PHO5, which has not yet been experimentally explored, and we show that this complexity is an inherent feature of being away from equilibrium. At equilibrium, microstate probabilities do not depend on how a microstate is reached but, away from equilibrium, each path to a microstate can contribute to its steady-state probability. Systems that are far from equilibrium thereby become dependent on history and the resulting complexity is a fundamental challenge. To begin addressing this, we introduce a graph-based concept of independence, which can be applied to sub-systems that are far from equilibrium, and prove that history-dependent complexity can be circumvented when sub-systems operate independently. As epigenomic data become increasingly available, we anticipate that gene function will come to be represented by graphs, as gene structure has been represented by sequences, and that the methods introduced here will provide a broader foundation for understanding how genes work.

Emergence of currents as a transient quantum effect in nonequilibrium systems

NASA Astrophysics Data System (ADS)

Granot, Er'El; Marchewka, Avi

2011-09-01

Most current calculations are based on equilibrium or semi-equilibrium models. However, except for very special scenarios (like ring configuration), the current cannot exist in equilibrium. Moreover, unlike with equilibrium scenarios, there is no generic approach to confront out-of-equilibrium currents. In this paper we used recent studies on transient quantum mechanics to solve the current, which appears in the presence of very high density gradients and fast transients. It shows that the emerging current appears instantaneously, and although the density beyond the discontinuity is initially negligible the currents there have a finite value, and remain constant for a finite period. It is shown that this nonequilibrium effect can be measured in real experiments (such as cooled rubidium atoms), where the discontinuity is replaced with a finite width (hundreds of nanometers) gradient.

Is “morphodynamic equilibrium” an oxymoron?

USGS Publications Warehouse

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

2017-01-01

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

Probability of identity by descent in metapopulations.

PubMed Central

Kaj, I; Lascoux, M

1999-01-01

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

An equilibrium-point model for fast, single-joint movement: I. Emergence of strategy-dependent EMG patterns.

PubMed

Latash, M L; Gottlieb, G L

1991-09-01

We describe a model for the regulation of fast, single-joint movements, based on the equilibrium-point hypothesis. Limb movement follows constant rate shifts of independently regulated neuromuscular variables. The independently regulated variables are tentatively identified as thresholds of a length sensitive reflex for each of the participating muscles. We use the model to predict EMG patterns associated with changes in the conditions of movement execution, specifically, changes in movement times, velocities, amplitudes, and moments of limb inertia. The approach provides a theoretical neural framework for the dual-strategy hypothesis, which considers certain movements to be results of one of two basic, speed-sensitive or speed-insensitive strategies. This model is advanced as an alternative to pattern-imposing models based on explicit regulation of timing and amplitudes of signals that are explicitly manifest in the EMG patterns.

Recent tests of the equilibrium-point hypothesis (lambda model).

PubMed

Feldman, A G; Ostry, D J; Levin, M F; Gribble, P L; Mitnitski, A B

1998-07-01

The lambda model of the equilibrium-point hypothesis (Feldman & Levin, 1995) is an approach to motor control which, like physics, is based on a logical system coordinating empirical data. The model has gone through an interesting period. On one hand, several nontrivial predictions of the model have been successfully verified in recent studies. In addition, the explanatory and predictive capacity of the model has been enhanced by its extension to multimuscle and multijoint systems. On the other hand, claims have recently appeared suggesting that the model should be abandoned. The present paper focuses on these claims and concludes that they are unfounded. Much of the experimental data that have been used to reject the model are actually consistent with it.

Essays on variational approximation techniques for stochastic optimization problems

NASA Astrophysics Data System (ADS)

Deride Silva, Julio A.

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

Model of a Frame of Dynamic Routing and Its Equilibrium

NASA Astrophysics Data System (ADS)

Zhang, Shu; Yuan, Yuan; Xu, Jian

Dynamic routing algorithm based on the shortest path principle is criticized due to the oscillation induced by such routing scheme. In the present work, we propose the model of TCP/RED algorithm by a new frame of dynamic routing, based on the measurement of occupation ratio of router buffer for different links, which only requires the information of the queue size at the buffer of the router, to stabilize the system. We classify several types of equilibrium and employ the numerical method to study the stability of the steady state. Our numerical results show that the careful selection of the parameters characterizing the dynamic routing algorithm can stabilize the system in some cases.

Thermodynamic model effects on the design and optimization of natural gas plants

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

Diaz, S.; Zabaloy, M.; Brignole, E.A.

1999-07-01

The design and optimization of natural gas plants is carried out on the basis of process simulators. The physical property package is generally based on cubic equations of state. By rigorous thermodynamics phase equilibrium conditions, thermodynamic functions, equilibrium phase separations, work and heat are computed. The aim of this work is to analyze the NGL turboexpansion process and identify possible process computations that are more sensitive to model predictions accuracy. Three equations of state, PR, SRK and Peneloux modification, are used to study the effect of property predictions on process calculations and plant optimization. It is shown that turboexpander plantsmore » have moderate sensitivity with respect to phase equilibrium computations, but higher accuracy is required for the prediction of enthalpy and turboexpansion work. The effect of modeling CO{sub 2} solubility is also critical in mixtures with high CO{sub 2} content in the feed.« less

Performance Modeling of an Experimental Laser Propelled Lightcraft

NASA Technical Reports Server (NTRS)

Wang, Ten-See; Chen, Yen-Sen; Liu, Jiwen; Myrabo, Leik N.; Mead, Franklin B., Jr.

2000-01-01

A computational plasma aerodynamics model is developed to study the performance of an experimental laser propelled lightcraft. The computational methodology is based on a time-accurate, three-dimensional, finite-difference, chemically reacting, unstructured grid, pressure- based formulation. The underlying physics are added and tested systematically using a building-block approach. The physics modeled include non-equilibn'um thermodynamics, non-equilibrium air-plasma finite-rate kinetics, specular ray tracing, laser beam energy absorption and equi refraction by plasma, non-equilibrium plasma radiation, and plasma resonance. A series of transient computations are performed at several laser pulse energy levels and the simulated physics are discussed and compared with those of tests and literature. The predicted coupling coefficients for the lightcraft compared reasonably well with those of tests conducted on a pendulum apparatus.

An Amorphous Model for Morphological Processing in Visual Comprehension Based on Naive Discriminative Learning

ERIC Educational Resources Information Center

Baayen, R. Harald; Milin, Petar; Durdevic, Dusica Filipovic; Hendrix, Peter; Marelli, Marco

2011-01-01

A 2-layer symbolic network model based on the equilibrium equations of the Rescorla-Wagner model (Danks, 2003) is proposed. The study first presents 2 experiments in Serbian, which reveal for sentential reading the inflectional paradigmatic effects previously observed by Milin, Filipovic Durdevic, and Moscoso del Prado Martin (2009) for unprimed…

Solubility limits in quaternary SnTe-based alloys [Metastability and solubility limits in quaternary SnTe-based alloys guided by combinatorial sputtering

DOE PAGES

Siol, Sebastian; Holder, Aaron; Ortiz, Brenden R.; ...

2017-05-09

Here, the controlled decomposition of metastable alloys is an attractive route to form nanostructured thermoelectric materials with reduced thermal conductivity. The ternary SnTe–MnTe and SnTe–SnSe heterostructural alloys have been demonstrated as promising materials for thermoelectric applications. In this work, the quaternary Sn 1–yMnyTe 1–xSe x phase space serves as a relevant model system to explore how a combination of computational and combinatorial-growth methods can be used to study equilibrium and non-equilibrium solubility limits. Results from first principle calculations indicate low equilibrium solubility for x,y < 0.05 that are in good agreement with results obtained from bulk equilibrium synthesis experiments andmore » predict significantly higher spinodal limits. An experimental screening using sputtered combinatorial thin film sample libraries showed a remarkable increase in non-equilibrium solubility for x,y > 0.2. These theoretical and experimental results were used to guide the bulk synthesis of metastable alloys. The ability to reproduce the non-equilibrium solubility levels in bulk materials indicates that such theoretical calculations and combinatorial growth can inform bulk synthetic routes. Further, the large difference between equilibrium and non-equilibrium solubility limits in Sn 1–yMn yTe 1–xSe x indicates these metastable alloys are attractive in terms of nano-precipitate formation for potential thermoelectric applications.« less

A rigorous multiple independent binding site model for determining cell-based equilibrium dissociation constants.

PubMed

Drake, Andrew W; Klakamp, Scott L

2007-01-10

A new 4-parameter nonlinear equation based on the standard multiple independent binding site model (MIBS) is presented for fitting cell-based ligand titration data in order to calculate the ligand/cell receptor equilibrium dissociation constant and the number of receptors/cell. The most commonly used linear (Scatchard Plot) or nonlinear 2-parameter model (a single binding site model found in commercial programs like Prism(R)) used for analysis of ligand/receptor binding data assumes only the K(D) influences the shape of the titration curve. We demonstrate using simulated data sets that, depending upon the cell surface receptor expression level, the number of cells titrated, and the magnitude of the K(D) being measured, this assumption of always being under K(D)-controlled conditions can be erroneous and can lead to unreliable estimates for the binding parameters. We also compare and contrast the fitting of simulated data sets to the commonly used cell-based binding equation versus our more rigorous 4-parameter nonlinear MIBS model. It is shown through these simulations that the new 4-parameter MIBS model, when used for cell-based titrations under optimal conditions, yields highly accurate estimates of all binding parameters and hence should be the preferred model to fit cell-based experimental nonlinear titration data.

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

Non-equilibrium many-body dynamics following a quantum quench

NASA Astrophysics Data System (ADS)

Vyas, Manan

2017-12-01

We study analytically and numerically the non-equilibrium dynamics of an isolated interacting many-body quantum system following a random quench. We model the system Hamiltonian by Embedded Gaussian Orthogonal Ensemble (EGOE) of random matrices with one plus few-body interactions for fermions. EGOE are paradigmatic models to study the crossover from integrability to chaos in interacting many-body quantum systems. We obtain a generic formulation, based on spectral variances, for describing relaxation dynamics of survival probabilities as a function of rank of interactions. Our analytical results are in good agreement with numerics.

Tax Evasion and Nonequilibrium Model on Apollonian Networks

NASA Astrophysics Data System (ADS)

Lima, F. W. S.

2012-11-01

The Zaklan model had been proposed and studied recently using the equilibrium Ising model on square lattices (SLs) by [G. Zaklan, F. Westerhoff and D. Stauffer, J. Econ. Interact. Coord.4, 1 (2008), arXiv:0801.2980; G. Zaklan, F. W. S. Lima and F. Westerhoff, Physica A387, 5857 (2008)], near the critical temperature of the Ising model presenting a well-defined phase transition; but on normal and modified Apollonian networks (ANs), [J. S. Andrade, Jr., H. J. Herrmann, R. F. S. Andrade, and L. R. da Silva, Phys. Rev. Lett.94, 018702 (2005); R. F. S. Andrade, J. S. Andrade Jr. and H. J. Herrmann, Phys. Rev. E79, 036105 (2009)] studied the equilibrium Ising model. They showed the equilibrium Ising model not to present on ANs a phase transition of the type for the 2D Ising model. Here, using agent-based Monte Carlo simulations, we study the Zaklan model with the well-known majority-vote model (MVM) with noise and apply it to tax evasion on ANs, to show that differently from the Ising model the MVM on ANs presents a well-defined phase transition. To control the tax evasion in the economics model proposed by Zaklan et al., MVM is applied in the neighborhood of the critical noise qc to the Zaklan model. Here we show that the Zaklan model is robust because this can also be studied, besides using equilibrium dynamics of Ising model, through the nonequilibrium MVM and on various topologies giving the same behavior regardless of dynamic or topology used here.

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Calculation of individual isotope equilibrium constants for implementation in geochemical models

USGS Publications Warehouse

Thorstenson, Donald C.; Parkhurst, David L.

2002-01-01

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

Frequency-Dependent Selection: The High Potential for Permanent Genetic Variation in the Diallelic, Pairwise Interaction Model

PubMed Central

Asmussen, M. A.; Basnayake, E.

1990-01-01

A detailed analytic and numerical study is made of the potential for permanent genetic variation in frequency-dependent models based on pairwise interactions among genotypes at a single diallelic locus. The full equilibrium structure and qualitative gene-frequency dynamics are derived analytically for a symmetric model, in which pairwise fitnesses are chiefly determined by the genetic similarity of the individuals involved. This is supplemented by an extensive numerical investigation of the general model, the symmetric model, and nine other special cases. Together the results show that there is a high potential for permanent genetic diversity in the pairwise interaction model, and provide insight into the extent to which various forms of genotypic interactions enhance or reduce this potential. Technically, although two stable polymorphic equilibria are possible, the increased likelihood of maintaining both alleles, and the poor performance of protected polymorphism conditions as a measure of this likelihood, are primarily due to a greater variety and frequency of equilibrium patterns with one stable polymorphic equilibrium, in conjunction with a disproportionately large domain of attraction for stable internal equilibria. PMID:2341034

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

PubMed Central

Wu, Jiang Hao; Sun, Mao

2012-01-01

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

Measurement of the equilibrium charge state distributions of Ni, Co, and Cu beams in Mo at 2 MeV/u: Review and evaluation of the relevant semi-empirical models

NASA Astrophysics Data System (ADS)

Gastis, P.; Perdikakis, G.; Robertson, D.; Almus, R.; Anderson, T.; Bauder, W.; Collon, P.; Lu, W.; Ostdiek, K.; Skulski, M.

2016-04-01

Equilibrium charge state distributions of stable 60Ni, 59Co, and 63Cu beams passing through a 1 μm thick Mo foil were measured at beam energies of 1.84 MeV/u, 2.09 MeV/u, and 2.11 MeV/u respectively. A 1-D position sensitive Parallel Grid Avalanche Counter detector (PGAC) was used at the exit of a spectrograph magnet, enabling us to measure the intensity of several charge states simultaneously. The number of charge states measured for each beam constituted more than 99% of the total equilibrium charge state distribution for that element. Currently, little experimental data exists for equilibrium charge state distributions for heavy ions with 19 ≲Zp,Zt ≲ 54 (Zp and Zt, are the projectile's and target's atomic numbers respectively). Hence the success of the semi-empirical models in predicting typical characteristics of equilibrium CSDs (mean charge states and distribution widths), has not been thoroughly tested at the energy region of interest. A number of semi-empirical models from the literature were evaluated in this study, regarding their ability to reproduce the characteristics of the measured charge state distributions. The evaluated models were selected from the literature based on whether they are suitable for the given range of atomic numbers and on their frequent use by the nuclear physics community. Finally, an attempt was made to combine model predictions for the mean charge state, the distribution width and the distribution shape, to come up with a more reliable model. We discuss this new ;combinatorial; prescription and compare its results with our experimental data and with calculations using the other semi-empirical models studied in this work.

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

NASA Technical Reports Server (NTRS)

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

2001-01-01

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

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

PubMed

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

2015-10-06

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

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

PubMed

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

2016-02-05

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

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

PubMed Central

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

2016-01-01

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

A model for the salt effect on adsorption equilibrium of basic protein to dye-ligand affinity adsorbent.

PubMed

Zhang, Songping; Sun, Yan

2004-01-01

A model describing the salt effect on adsorption equilibrium of a basic protein, lysozyme, to Cibacron Blue 3GA-modified Sepharose CL-6B (CB-Sepharose) has been developed. In this model, it is assumed that the presence of salt causes a fraction of dye-ligand molecules to lodge to the surface of the agarose gel, resulting from the induced strong hydrophobic interaction between dye ligand and agarose matrix. The salt effect on the lodging of dye-ligand is expressed by the equilibrium between salt and dye-ligand. For the interactions between protein and vacant binding sites, stoichiometric equations based either on cation exchanges or on hydrophobic interactions are proposed since the CB dye can be regarded as a cation exchanger contributed by the sulfonate groups on it. Combining with the basic concept of steric mass-action theory for ion exchange, which considers both the multipoint nature and the macromolecular steric shielding of protein adsorption, an explicit isotherm for protein adsorption equilibrium on the dye-ligand adsorbent is formulated, involving salt concentration as a variable. Analysis of the model parameters has yielded better understanding of the mechanism of salt effects on adsorption of the basic protein. Moreover, the model predictions are in good agreement with the experimental data over a wide range of salt and ligand concentrations, indicating the predictive nature of the model.

Evaluating the environmental fate of pharmaceuticals using a level III model based on poly-parameter linear free energy relationships.

PubMed

Zukowska, Barbara; Breivik, Knut; Wania, Frank

2006-04-15

We recently proposed how to expand the applicability of multimedia models towards polar organic chemicals by expressing environmental phase partitioning with the help of poly-parameter linear free energy relationships (PP-LFERs). Here we elaborate on this approach by applying it to three pharmaceutical substances. A PP-LFER-based version of a Level III fugacity model calculates overall persistence, concentrations and intermedia fluxes of polar and non-polar organic chemicals between air, water, soil and sediments at steady-state. Illustrative modeling results for the pharmaceuticals within a defined coastal region are presented and discussed. The model results are highly sensitive to the degradation rate in water and the equilibrium partitioning between organic carbon and water, suggesting that an accurate description of this particular partitioning equilibrium is essential in order to obtain reliable predictions of environmental fate. The PP-LFER based modeling approach furthermore illustrates that the greatest mobility in aqueous phases may be experienced by pharmaceuticals that combines a small molecular size with strong H-acceptor properties.

Structure and conformational dynamics of scaffolded DNA origami nanoparticles

DTIC Science & Technology

2017-05-08

all-atom molecular dynamics and coarse-grained finite element modeling to DX-based nanoparticles to elucidate their fine-scale and global conforma... finite element (FE) modeling approach CanDo is also routinely used to predict the 3D equilibrium conformation of programmed DNA assemblies based on a...model with both experimental cryo-electron microscopy (cryo-EM) data and all-atom modeling. MATERIALS AND METHODS Lattice-free finite element model

Equilibrium Propagation: Bridging the Gap between Energy-Based Models and Backpropagation

PubMed Central

Scellier, Benjamin; Bengio, Yoshua

2017-01-01

We introduce Equilibrium Propagation, a learning framework for energy-based models. It involves only one kind of neural computation, performed in both the first phase (when the prediction is made) and the second phase of training (after the target or prediction error is revealed). Although this algorithm computes the gradient of an objective function just like Backpropagation, it does not need a special computation or circuit for the second phase, where errors are implicitly propagated. Equilibrium Propagation shares similarities with Contrastive Hebbian Learning and Contrastive Divergence while solving the theoretical issues of both algorithms: our algorithm computes the gradient of a well-defined objective function. Because the objective function is defined in terms of local perturbations, the second phase of Equilibrium Propagation corresponds to only nudging the prediction (fixed point or stationary distribution) toward a configuration that reduces prediction error. In the case of a recurrent multi-layer supervised network, the output units are slightly nudged toward their target in the second phase, and the perturbation introduced at the output layer propagates backward in the hidden layers. We show that the signal “back-propagated” during this second phase corresponds to the propagation of error derivatives and encodes the gradient of the objective function, when the synaptic update corresponds to a standard form of spike-timing dependent plasticity. This work makes it more plausible that a mechanism similar to Backpropagation could be implemented by brains, since leaky integrator neural computation performs both inference and error back-propagation in our model. The only local difference between the two phases is whether synaptic changes are allowed or not. We also show experimentally that multi-layer recurrently connected networks with 1, 2, and 3 hidden layers can be trained by Equilibrium Propagation on the permutation-invariant MNIST task. PMID:28522969

Predicting RNA folding thermodynamics with a reduced chain representation model

PubMed Central

CAO, SONG; CHEN, SHI-JIE

2005-01-01

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

Evaluating the reliability of equilibrium dissolution assumption from residual gasoline in contact with water saturated sands

NASA Astrophysics Data System (ADS)

Lekmine, Greg; Sookhak Lari, Kaveh; Johnston, Colin D.; Bastow, Trevor P.; Rayner, John L.; Davis, Greg B.

2017-01-01

Understanding dissolution dynamics of hazardous compounds from complex gasoline mixtures is a key to long-term predictions of groundwater risks. The aim of this study was to investigate if the local equilibrium assumption for BTEX and TMBs (trimethylbenzenes) dissolution was valid under variable saturation in two dimensional flow conditions and evaluate the impact of local heterogeneities when equilibrium is verified at the scale of investigation. An initial residual gasoline saturation was established over the upper two-thirds of a water saturated sand pack. A constant horizontal pore velocity was maintained and water samples were recovered across 38 sampling ports over 141 days. Inside the residual NAPL zone, BTEX and TMBs dissolution curves were in agreement with the TMVOC model based on the local equilibrium assumption. Results compared to previous numerical studies suggest the presence of small scale dissolution fingering created perpendicular to the horizontal dissolution front, mainly triggered by heterogeneities in the medium structure and the local NAPL residual saturation. In the transition zone, TMVOC was able to represent a range of behaviours exhibited by the data, confirming equilibrium or near-equilibrium dissolution at the scale of investigation. The model locally showed discrepancies with the most soluble compounds, i.e. benzene and toluene, due to local heterogeneities exhibiting that at lower scale flow bypassing and channelling may have occurred. In these conditions mass transfer rates were still high enough to fall under the equilibrium assumption in TMVOC at the scale of investigation. Comparisons with other models involving upscaled mass transfer rates demonstrated that such approximations with TMVOC could lead to overestimate BTEX dissolution rates and underestimate the total remediation time.

Evaluating the reliability of equilibrium dissolution assumption from residual gasoline in contact with water saturated sands.

PubMed

Lekmine, Greg; Sookhak Lari, Kaveh; Johnston, Colin D; Bastow, Trevor P; Rayner, John L; Davis, Greg B

2017-01-01

Understanding dissolution dynamics of hazardous compounds from complex gasoline mixtures is a key to long-term predictions of groundwater risks. The aim of this study was to investigate if the local equilibrium assumption for BTEX and TMBs (trimethylbenzenes) dissolution was valid under variable saturation in two dimensional flow conditions and evaluate the impact of local heterogeneities when equilibrium is verified at the scale of investigation. An initial residual gasoline saturation was established over the upper two-thirds of a water saturated sand pack. A constant horizontal pore velocity was maintained and water samples were recovered across 38 sampling ports over 141days. Inside the residual NAPL zone, BTEX and TMBs dissolution curves were in agreement with the TMVOC model based on the local equilibrium assumption. Results compared to previous numerical studies suggest the presence of small scale dissolution fingering created perpendicular to the horizontal dissolution front, mainly triggered by heterogeneities in the medium structure and the local NAPL residual saturation. In the transition zone, TMVOC was able to represent a range of behaviours exhibited by the data, confirming equilibrium or near-equilibrium dissolution at the scale of investigation. The model locally showed discrepancies with the most soluble compounds, i.e. benzene and toluene, due to local heterogeneities exhibiting that at lower scale flow bypassing and channelling may have occurred. In these conditions mass transfer rates were still high enough to fall under the equilibrium assumption in TMVOC at the scale of investigation. Comparisons with other models involving upscaled mass transfer rates demonstrated that such approximations with TMVOC could lead to overestimate BTEX dissolution rates and underestimate the total remediation time. Copyright © 2016. Published by Elsevier B.V.

Single and multi-component adsorption of psychiatric pharmaceuticals onto alternative and commercial carbons.

PubMed

Calisto, Vânia; Jaria, Guilaine; Silva, Carla Patrícia; Ferreira, Catarina I A; Otero, Marta; Esteves, Valdemar I

2017-05-01

This work describes the adsorptive removal of three widely consumed psychiatric pharmaceuticals (carbamazepine, paroxetine and oxazepam) from ultrapure water. Two different adsorbents were used: a commercial activated carbon and a non-activated waste-based carbon (PS800-150-HCl), produced by pyrolysis of primary paper mill sludge. These adsorbents were used in single, binary and ternary batch experiments in order to determine the adsorption kinetics and equilibrium isotherms of the considered pharmaceuticals. For the three drugs and both carbons, the equilibrium was quickly attained (with maximum equilibrium times of 15 and 120 min for the waste-based and the commercial carbons, respectively) even in binary and ternary systems. Single component equilibrium data were adequately described by the Langmuir model, with the commercial carbon registering higher maximum adsorption capacities (between 272 ± 10 and 493 ± 12 μmol g -1 ) than PS800-150-HCl (between 64 ± 2 and 74 ± 1 μmol g -1 ). Multi-component equilibrium data were also best fitted by the single component Langmuir isotherm, followed by the Langmuir competitive model. Overall, competitive effects did not largely affect the performance of both adsorbents. Binary and ternary systems maintained fast kinetics, the individual maximum adsorption capacities were not lower than half of the single component systems and both carbons presented improved total adsorption capacities for multi-component solutions. Copyright © 2017 Elsevier Ltd. All rights reserved.

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

PubMed Central

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

2016-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2016-12-01

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

Modeling pH-zone refining countercurrent chromatography: a dynamic approach.

PubMed

Kotland, Alexis; Chollet, Sébastien; Autret, Jean-Marie; Diard, Catherine; Marchal, Luc; Renault, Jean-Hugues

2015-04-24

A model based on mass transfer resistances and acid-base equilibriums at the liquid-liquid interface was developed for the pH-zone refining mode when it is used in countercurrent chromatography (CCC). The binary separation of catharanthine and vindoline, two alkaloids used as starting material for the semi-synthesis of chemotherapy drugs, was chosen for the model validation. Toluene/CH3CN/water (4/1/5, v/v/v) was selected as biphasic solvent system. First, hydrodynamics and mass transfer were studied by using chemical tracers. Trypan blue only present in the aqueous phase allowed the determination of the parameters τextra and Pe for hydrodynamic characterization whereas acetone, which partitioned between the two phases, allowed the determination of the transfer parameter k0a. It was shown that mass transfer was improved by increasing both flow rate and rotational speed, which is consistent with the observed mobile phase dispersion. Then, the different transfer parameters of the model (i.e. the local transfer coefficient for the different species involved in the process) were determined by fitting experimental concentration profiles. The model accurately predicted both equilibrium and dynamics factors (i.e. local mass transfer coefficients and acid-base equilibrium constant) variation with the CCC operating conditions (cell number, flow rate, rotational speed and thus stationary phase retention). The initial hypotheses (the acid-base reactions occurs instantaneously at the interface and the process is mainly governed by mass transfer) are thus validated. Finally, the model was used as a tool for catharanthine and vindoline separation prediction in the whole experimental domain that corresponded to a flow rate between 20 and 60 mL/min and rotational speeds from 900 and 2100 rotation per minutes. Copyright © 2015 Elsevier B.V. All rights reserved.

The representation of non-equilibrium soil types in earth system models and its impact on carbon cycle projections

NASA Astrophysics Data System (ADS)

Hugelius, G.; Ahlström, A.; Canadell, J.; Koven, C. D.; Jackson, R. B.; Luo, Y.

2016-12-01

Soils hold the largest reactive pool of carbon (C) on earth. Global soil organic C stocks (0-200 cm depth plus full peatland depth) are estimated to 2200 Pg C (adapted from Hugelius et al., 2014, Köchy et al., 2015 and Batjes, 2016). Soil C stocks in Earth system models (ESMs) can be generated by running the model over a longer time period until soil C pools are in or near steady-state. Inherent in this concept is the idea that soil C stocks are in (quasi)equilibrium as determined by the balance of net ecosystem input to soil organic matter and its turnover. The rate of turnover is sometimes subdivided into several pools and the rates are affected by various environmental factors. Here we break down the empirically based estimates of global soil C pools into equilibrium-type soils which current (Coupled Model Intercomparison Project, phase 5; CMIP5) generation ESMs are set-up to represent and non-equilibrium type soils which are generally not represented in current ESMs. We define equilibrium soils as those where pedogenesis (and associated soil C formation) is not significantly limited by the environmental factors perennial soil freezing, waterlogging/anoxia or limited unconsolidated soil substrate. This is essentially all permafrost-free mineral soils that are not in a wetland or alpine setting. On the other hand, non-equlibrium soils are defined as permafrost soils, peatlands and alpine soils with a limited fine-soil matrix. Based on geospatial analyses of state-of-the-art datasets on soil C stocks, we estimate that the global soil C pool is divided roughly equally between equilibrium and non-equlibrium type soils. We discuss the ways in which this result affects C cycling in ESMs and projections of soil C sensitivity under a changing climate. ReferencesBatjes N.H. (2016) Geoderma, 269, 61-68, doi: 10.1016/j.geoderma.2016.01.034 Hugelius G. et al. (2014) Biogeosciences, 11, 6573-6593, doi:10.5194/bg-11-6573-2014 Köchy M. et al. (2015) Soil 1, 351-365. DOI: doi:10.5194/soil-1-351-2015

Non-equilibrium synergistic effects in atmospheric pressure plasmas.

PubMed

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

2018-03-19

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

Analysis of a decision model in the context of equilibrium pricing and order book pricing

NASA Astrophysics Data System (ADS)

Wagner, D. C.; Schmitt, T. A.; Schäfer, R.; Guhr, T.; Wolf, D. E.

2014-12-01

An agent-based model for financial markets has to incorporate two aspects: decision making and price formation. We introduce a simple decision model and consider its implications in two different pricing schemes. First, we study its parameter dependence within a supply-demand balance setting. We find realistic behavior in a wide parameter range. Second, we embed our decision model in an order book setting. Here, we observe interesting features which are not present in the equilibrium pricing scheme. In particular, we find a nontrivial behavior of the order book volumes which reminds of a trend switching phenomenon. Thus, the decision making model alone does not realistically represent the trading and the stylized facts. The order book mechanism is crucial.

Characterization and Computational Modeling of Minor Phases in Alloy LSHR

NASA Technical Reports Server (NTRS)

Jou, Herng-Jeng; Olson, Gregory; Gabb, Timothy; Garg, Anita; Miller, Derek

2012-01-01

The minor phases of powder metallurgy disk superalloy LSHR were studied. Samples were consistently heat treated at three different temperatures for long times to approach equilibrium. Additional heat treatments were also performed for shorter times, to assess minor phase kinetics in non-equilibrium conditions. Minor phases including MC carbides, M23C6 carbides, M3B2 borides, and sigma were identified. Their average sizes and total area fractions were determined. CALPHAD thermodynamics databases and PrecipiCalc(TradeMark), a computational precipitation modeling tool, were employed with Ni-base thermodynamics and diffusion databases to model and simulate the phase microstructural evolution observed in the experiments with an objective to identify the model limitations and the directions of model enhancement.

Dynamic pricing of network goods with boundedly rational consumers.

PubMed

Radner, Roy; Radunskaya, Ami; Sundararajan, Arun

2014-01-07

We present a model of dynamic monopoly pricing for a good that displays network effects. In contrast with the standard notion of a rational-expectations equilibrium, we model consumers as boundedly rational and unable either to pay immediate attention to each price change or to make accurate forecasts of the adoption of the network good. Our analysis shows that the seller's optimal price trajectory has the following structure: The price is low when the user base is below a target level, is high when the user base is above the target, and is set to keep the user base stationary once the target level has been attained. We show that this pricing policy is robust to a number of extensions, which include the product's user base evolving over time and consumers basing their choices on a mixture of a myopic and a "stubborn" expectation of adoption. Our results differ significantly from those that would be predicted by a model based on rational-expectations equilibrium and are more consistent with the pricing of network goods observed in practice.

Dynamic pricing of network goods with boundedly rational consumers

PubMed Central

Radner, Roy; Radunskaya, Ami; Sundararajan, Arun

2014-01-01

We present a model of dynamic monopoly pricing for a good that displays network effects. In contrast with the standard notion of a rational-expectations equilibrium, we model consumers as boundedly rational and unable either to pay immediate attention to each price change or to make accurate forecasts of the adoption of the network good. Our analysis shows that the seller’s optimal price trajectory has the following structure: The price is low when the user base is below a target level, is high when the user base is above the target, and is set to keep the user base stationary once the target level has been attained. We show that this pricing policy is robust to a number of extensions, which include the product’s user base evolving over time and consumers basing their choices on a mixture of a myopic and a “stubborn” expectation of adoption. Our results differ significantly from those that would be predicted by a model based on rational-expectations equilibrium and are more consistent with the pricing of network goods observed in practice. PMID:24367101

Modeling Inflation Using a Non-Equilibrium Equation of Exchange

NASA Technical Reports Server (NTRS)

Chamberlain, Robert G.

2013-01-01

Inflation is a change in the prices of goods that takes place without changes in the actual values of those goods. The Equation of Exchange, formulated clearly in a seminal paper by Irving Fisher in 1911, establishes an equilibrium relationship between the price index P (also known as "inflation"), the economy's aggregate output Q (also known as "the real gross domestic product"), the amount of money available for spending M (also known as "the money supply"), and the rate at which money is reused V (also known as "the velocity of circulation of money"). This paper offers first a qualitative discussion of what can cause these factors to change and how those causes might be controlled, then develops a quantitative model of inflation based on a non-equilibrium version of the Equation of Exchange. Causal relationships are different from equations in that the effects of changes in the causal variables take time to play out-often significant amounts of time. In the model described here, wages track prices, but only after a distributed lag. Prices change whenever the money supply, aggregate output, or the velocity of circulation of money change, but only after a distributed lag. Similarly, the money supply depends on the supplies of domestic and foreign money, which depend on the monetary base and a variety of foreign transactions, respectively. The spreading of delays mitigates the shocks of sudden changes to important inputs, but the most important aspect of this model is that delays, which often have dramatic consequences in dynamic systems, are explicitly incorporated.macroeconomics, inflation, equation of exchange, non-equilibrium, Athena Project

Measurement of Radiative Non-Equilibrium for Air Shocks Between 7-9 Km/s

NASA Technical Reports Server (NTRS)

Cruden, Brett A.; Brandis, Aaron M.

2016-01-01

This paper describes a recent characterization of non-equilibrium radiation for shock speeds between 7 and 9 km/s in the NASA Ames Electric Arc Shock Tube (EAST) Facility. Data is spectrally resolved from 190- 1450 nm and spatially resolved behind the shock front. Comparisons are made to DPLR/NEQAIR simulations using different modeling options and recommendations for future study are made based on these comparisons.

Application of linear pH gradients for the modeling of ion exchange chromatography: Separation of monoclonal antibody monomer from aggregates.

PubMed

Kluters, Simon; Wittkopp, Felix; Jöhnck, Matthias; Frech, Christian

2016-02-01

The mobile phase pH is a key parameter of every ion exchange chromatography process. However, mechanistic insights into the pH influence on the ion exchange chromatography equilibrium are rare. This work describes a mechanistic model capturing salt and pH influence in ion exchange chromatography. The pH dependence of the characteristic protein charge and the equilibrium constant is introduced to the steric mass action model based on a protein net charge model considering the number of amino acids interacting with the stationary phase. This allows the description of the adsorption equilibrium of the chromatographed proteins as a function of pH. The model parameters were determined for a monoclonal antibody monomer, dimer, and a higher aggregated species based on a manageable set of pH gradient experiments. Without further modification of the model parameters the transfer to salt gradient elution at fixed pH is demonstrated. A lumped rate model was used to predict the separation of the monoclonal antibody monomer/aggregate mixture in pH gradient elution and for a pH step elution procedure-also at increased protein loadings up to 48 g/L packed resin. The presented model combines both salt and pH influence and may be useful for the development and deeper understanding of an ion exchange chromatography separation. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Adsorptive removal of pharmaceuticals from water by commercial and waste-based carbons.

PubMed

Calisto, Vânia; Ferreira, Catarina I A; Oliveira, João A B P; Otero, Marta; Esteves, Valdemar I

2015-04-01

This work describes the single adsorption of seven pharmaceuticals (carbamazepine, oxazepam, sulfamethoxazole, piroxicam, cetirizine, venlafaxine and paroxetine) from water onto a commercially available activated carbon and a non-activated carbon produced by pyrolysis of primary paper mill sludge. Kinetics and equilibrium adsorption studies were performed using a batch experimental approach. For all pharmaceuticals, both carbons presented fast kinetics (equilibrium times varying from less than 5 min to 120 min), mainly described by a pseudo-second order model. Equilibrium data were appropriately described by the Langmuir and Freundlich isotherm models, the last one giving slightly higher correlation coefficients. The fitted parameters obtained for both models were quite different for the seven pharmaceuticals under study. In order to evaluate the influence of water solubility, log Kow, pKa, polar surface area and number of hydrogen bond acceptors of pharmaceuticals on the adsorption parameters, multiple linear regression analysis was performed. The variability is mainly due to log Kow followed by water solubility, in the case of the waste-based carbon, and due to water solubility in the case of the commercial activated carbon. Copyright © 2015 Elsevier Ltd. All rights reserved.

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

PubMed

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.

NMR structural study of the prototropic equilibrium in solution of Schiff bases as model compounds.

PubMed

Ortegón-Reyna, David; Garcías-Morales, Cesar; Padilla-Martínez, Itzia; García-Báez, Efren; Aríza-Castolo, Armando; Peraza-Campos, Ana; Martínez-Martínez, Francisco

2013-12-31

An NMR titration method has been used to simultaneously measure the acid dissociation constant (pKa) and the intramolecular NHO prototropic constant ΔKNHO on a set of Schiff bases. The model compounds were synthesized from benzylamine and substituted ortho-hydroxyaldehydes, appropriately substituted with electron-donating and electron-withdrawing groups to modulate the acidity of the intramolecular NHO hydrogen bond. The structure in solution was established by 1H-, 13C- and 15N-NMR spectroscopy. The physicochemical parameters of the intramolecular NHO hydrogen bond (pKa, ΔKNHO and ΔΔG°) were obtained from 1H-NMR titration data and pH measurements. The Henderson-Hasselbalch data analysis indicated that the systems are weakly acidic, and the predominant NHO equilibrium was established using Polster-Lachmann δ-diagram analysis and Perrin model data linearization.

Finite-Rate Ablation Boundary Conditions for Carbon-Phenolic Heat-Shield

NASA Technical Reports Server (NTRS)

Chen, Y.-K.; Milos, Frank S.

2003-01-01

A formulation of finite-rate ablation surface boundary conditions, including oxidation, nitridation, and sublimation of carbonaceous material with pyrolysis gas injection, has been developed based on surface species mass conservation. These surface boundary conditions are discretized and integrated with a Navier-Stokes solver. This numerical procedure can predict aerothermal heating, chemical species concentration, and carbonaceous material ablation rate over the heatshield surface of re-entry space vehicles. In this study, the gas-gas and gas-surface interactions are established for air flow over a carbon-phenolic heatshield. Two finite-rate gas-surface interaction models are considered in the present study. The first model is based on the work of Park, and the second model includes the kinetics suggested by Zhluktov and Abe. Nineteen gas phase chemical reactions and four gas-surface interactions are considered in the present model. There is a total of fourteen gas phase chemical species, including five species for air and nine species for ablation products. Three test cases are studied in this paper. The first case is a graphite test model in the arc-jet stream; the second is a light weight Phenolic Impregnated Carbon Ablator at the Stardust re-entry peak heating conditions, and the third is a fully dense carbon-phenolic heatshield at the peak heating point of a proposed Mars Sample Return Earth Entry Vehicle. Predictions based on both finite-rate gas- surface interaction models are compared with those obtained using B' tables, which were created based on the chemical equilibrium assumption. Stagnation point convective heat fluxes predicted using Park's finite-rate model are far below those obtained from chemical equilibrium B' tables and Zhluktov's model. Recession predictions from Zhluktov's model are generally lower than those obtained from Park's model and chemical equilibrium B' tables. The effect of species mass diffusion on predicted ablation rate is also examined.

Numerical evidences of universal trap-like aging dynamics

NASA Astrophysics Data System (ADS)

Cammarota, Chiara; Marinari, Enzo

2018-04-01

Trap models have been initially proposed as toy models for dynamical relaxation in extremely simplified rough potential energy landscapes. Their importance has recently grown considerably thanks to the discovery that the trap-like aging mechanism directly controls the out-of-equilibrium relaxation processes of more sophisticated spin models, that are considered as the solvable counterpart of real disordered systems. Further establishing the connection between these spin models, out-of-equilibrium behavior and the trap like aging mechanism could shed new light on the properties, which are still largely mysterious, for the activated out-of-equilibrium dynamics of disordered systems. In this work we discuss numerical evidence based on the computations of the permanence times of an emergent trap-like aging behavior in a variety of very simple disordered models—developed from the trap model paradigm. Our numerical results are backed by analytic derivations and heuristic discussions. Such exploration reveals some of the tricks needed to reveal the trap behavior in spite of the occurrence of secondary processes, of the existence of dynamical correlations and of strong finite system’s size effects.

Compensation for loads during arm movements using equilibrium-point control.

PubMed

Gribble, P L; Ostry, D J

2000-12-01

A significant problem in motor control is how information about movement error is used to modify control signals to achieve desired performance. A potential source of movement error and one that is readily controllable experimentally relates to limb dynamics and associated movement-dependent loads. In this paper, we have used a position control model to examine changes to control signals for arm movements in the context of movement-dependent loads. In the model, based on the equilibrium-point hypothesis, equilibrium shifts are adjusted directly in proportion to the positional error between desired and actual movements. The model is used to simulate multi-joint movements in the presence of both "internal" loads due to joint interaction torques, and externally applied loads resulting from velocity-dependent force fields. In both cases it is shown that the model can achieve close correspondence to empirical data using a simple linear adaptation procedure. An important feature of the model is that it achieves compensation for loads during movement without the need for either coordinate transformations between positional error and associated corrective forces, or inverse dynamics calculations.

Electrostatic model for protein adsorption in ion-exchange chromatography and application to monoclonal antibodies, lysozyme and chymotrypsinogen A.

PubMed

Guélat, Bertrand; Ströhlein, Guido; Lattuada, Marco; Morbidelli, Massimo

2010-08-27

A model for the adsorption equilibrium of proteins in ion-exchange chromatography explicitly accounting for the effect of pH and salt concentration in the limit of highly diluted systems was developed. It is based on the use of DLVO theory to estimate the electrostatic interactions between the charged surface of the ion-exchanger and the proteins. The corresponding charge distributions were evaluated as a function of pH and salt concentration using a molecular approach. The model was verified for the adsorption equilibrium of lysozyme, chymotrypsinogen A and four industrial monoclonal antibodies on two strong cation-exchangers. The adsorption equilibrium constants of these proteins were determined experimentally at various pH values and salt concentrations and the model was fitted with a good agreement using three adjustable parameters for each protein in the whole range of experimental conditions. Despite the simplifications of the model regarding the geometry of the protein-ion-exchanger system, the physical meaning of the parameters was retained. 2010 Elsevier B.V. All rights reserved.

Bak-Sneppen model: Local equilibrium and critical value.

PubMed

Fraiman, Daniel

2018-04-01

The Bak-Sneppen (BS) model is a very simple model that exhibits all the richness of self-organized criticality theory. At the thermodynamic limit, the BS model converges to a situation where all particles have a fitness that is uniformly distributed between a critical value p_{c} and 1. The p_{c} value is unknown, as are the variables that influence and determine this value. Here we study the BS model in the case in which the lowest fitness particle interacts with an arbitrary even number of m nearest neighbors. We show that p_{c} verifies a simple local equilibrium relation. Based on this relation, we can determine bounds for p_{c} of the BS model and exact results for some BS-like models. Finally, we show how transformations of the original BS model can be done without altering the model's complex dynamics.

Bak-Sneppen model: Local equilibrium and critical value

NASA Astrophysics Data System (ADS)

Fraiman, Daniel

2018-04-01

The Bak-Sneppen (BS) model is a very simple model that exhibits all the richness of self-organized criticality theory. At the thermodynamic limit, the BS model converges to a situation where all particles have a fitness that is uniformly distributed between a critical value pc and 1. The pc value is unknown, as are the variables that influence and determine this value. Here we study the BS model in the case in which the lowest fitness particle interacts with an arbitrary even number of m nearest neighbors. We show that pc verifies a simple local equilibrium relation. Based on this relation, we can determine bounds for pc of the BS model and exact results for some BS-like models. Finally, we show how transformations of the original BS model can be done without altering the model's complex dynamics.

Estuarine Facies Model Revisited: Conceptual Model of Estuarine Sediment Dynamics During Non-Equilibrium Conditions

NASA Astrophysics Data System (ADS)

Elliott, E. A.; Rodriguez, A. B.; McKee, B. A.

2017-12-01

Traditional models of estuarine systems show deposition occurs primarily within the central basin. There, accommodation space is high within the deep central valley, which is below regional wave base and where current energy is presumed to reach a relative minimum, promoting direct deposition of cohesive sediment and minimizing erosion. However, these models often reflect long-term (decadal-millennial) timescales, where accumulation rates are in relative equilibrium with the rate of relative sea-level rise, and lack the resolution to capture shorter term changes in sediment deposition and erosion within the central estuary. This work presents a conceptual model for estuarine sedimentation during non-equilibrium conditions, where high-energy inputs to the system reach a relative maximum in the central basin, resulting in temporary deposition and/or remobilization over sub-annual to annual timescales. As an example, we present a case study of Core Sound, NC, a lagoonal estuarine system where the regional base-level has been reached, and sediment deposition, resuspension and bypassing is largely a result of non-equilibrium, high-energy events. Utilizing a 465 cm-long sediment core from a mini-basin located between Core Sound and the continental shelf, a 40-year sub-annual chronology was developed for the system, with sediment accumulation rates (SAR) interpolated to a monthly basis over the 40-year record. This study links erosional processes in the estuary directly with sediment flux to the continental shelf, taking advantage of the highly efficient sediment trapping capability of the mini-basin. The SAR record indicates high variation in the estuarine sediment supply, with peaks in the SAR record at a recurrence interval of 1 year (+/- 0.25). This record has been compared to historical storm influence for the area. Through this multi-decadal record, sediment flushing events occur at a much more frequent interval than previously thought (i.e. annual rather than decadal timescales). This non-equilibrium estuarine model highlights moderate-energy events that impact the coast at least every year, in addition to high energy less frequent decadal to millennial events for modulating sediment and particulate matter erosion and transport through the estuary and delivery to the continental shelf.

MODELING DYNAMIC VEGETATION RESPONSE TO RAPID CLIMATE CHANGE USING BIOCLIMATIC CLASSIFICATION

EPA Science Inventory

Modeling potential global redistribution of terrestrial vegetation frequently is based on bioclimatic classifications which relate static regional vegetation zones (biomes) to a set of static climate parameters. The equilibrium character of the relationships limits our confidence...

An equilibrium-point model of electromyographic patterns during single-joint movements based on experimentally reconstructed control signals.

PubMed

Latash, M L; Goodman, S R

1994-01-01

The purpose of this work has been to develop a model of electromyographic (EMG) patterns during single-joint movements based on a version of the equilibrium-point hypothesis, a method for experimental reconstruction of the joint compliant characteristics, the dual-strategy hypothesis, and a kinematic model of movement trajectory. EMG patterns are considered emergent properties of hypothetical control patterns that are equally affected by the control signals and peripheral feedback reflecting actual movement trajectory. A computer model generated the EMG patterns based on simulated movement kinematics and hypothetical control signals derived from the reconstructed joint compliant characteristics. The model predictions have been compared to published recordings of movement kinematics and EMG patterns in a variety of movement conditions, including movements over different distances, at different speeds, against different-known inertial loads, and in conditions of possible unexpected decrease in the inertial load. Changes in task parameters within the model led to simulated EMG patterns qualitatively similar to the experimentally recorded EMG patterns. The model's predictive power compares it favourably to the existing models of the EMG patterns. Copyright © 1994. Published by Elsevier Ltd.

Some comments on thermodynamic consistency for equilibrium mixture equations of state

DOE PAGES

Grove, John W.

2018-03-28

We investigate sufficient conditions for thermodynamic consistency for equilibrium mixtures. Such models assume that the mass fraction average of the material component equations of state, when closed by a suitable equilibrium condition, provide a composite equation of state for the mixture. Here, we show that the two common equilibrium models of component pressure/temperature equilibrium and volume/temperature equilibrium (Dalton, 1808) define thermodynamically consistent mixture equations of state and that other equilibrium conditions can be thermodynamically consistent provided appropriate values are used for the mixture specific entropy and pressure.

The Economic Impact of the President’s 2013 Budget

DTIC Science & Technology

2012-04-01

and capital . According to the Solow-type model , people base their decisions about working and saving pri- marily on current economic... model developed by Robert Solow. CBO’s life-cycle growth model is an overlapping - generations general -equilibrium model that is based on a standard...services produced in a given period by the labor and capital supplied by the country’s residents , regardless of where the labor

Gaussian random bridges and a geometric model for information equilibrium

NASA Astrophysics Data System (ADS)

Mengütürk, Levent Ali

2018-03-01

The paper introduces a class of conditioned stochastic processes that we call Gaussian random bridges (GRBs) and proves some of their properties. Due to the anticipative representation of any GRB as the sum of a random variable and a Gaussian (T , 0) -bridge, GRBs can model noisy information processes in partially observed systems. In this spirit, we propose an asset pricing model with respect to what we call information equilibrium in a market with multiple sources of information. The idea is to work on a topological manifold endowed with a metric that enables us to systematically determine an equilibrium point of a stochastic system that can be represented by multiple points on that manifold at each fixed time. In doing so, we formulate GRB-based information diversity over a Riemannian manifold and show that it is pinned to zero over the boundary determined by Dirac measures. We then define an influence factor that controls the dominance of an information source in determining the best estimate of a signal in the L2-sense. When there are two sources, this allows us to construct information equilibrium as a functional of a geodesic-valued stochastic process, which is driven by an equilibrium convergence rate representing the signal-to-noise ratio. This leads us to derive price dynamics under what can be considered as an equilibrium probability measure. We also provide a semimartingale representation of Markovian GRBs associated with Gaussian martingales and a non-anticipative representation of fractional Brownian random bridges that can incorporate degrees of information coupling in a given system via the Hurst exponent.

Comparison of Themodynamic and Transport Property Models for Computing Equilibrium High Enthalpy Flows

NASA Astrophysics Data System (ADS)

Ramasahayam, Veda Krishna Vyas; Diwakar, Anant; Bodi, Kowsik

2017-11-01

To study the flow of high temperature air in vibrational and chemical equilibrium, accurate models for thermodynamic state and transport phenomena are required. In the present work, the performance of a state equation model and two mixing rules for determining equilibrium air thermodynamic and transport properties are compared with that of curve fits. The thermodynamic state model considers 11 species which computes flow chemistry by an iterative process and the mixing rules considered for viscosity are Wilke and Armaly-Sutton. The curve fits of Srinivasan, which are based on Grabau type transition functions, are chosen for comparison. A two-dimensional Navier-Stokes solver is developed to simulate high enthalpy flows with numerical fluxes computed by AUSM+-up. The accuracy of state equation model and curve fits for thermodynamic properties is determined using hypersonic inviscid flow over a circular cylinder. The performance of mixing rules and curve fits for viscosity are compared using hypersonic laminar boundary layer prediction on a flat plate. It is observed that steady state solutions from state equation model and curve fits match with each other. Though curve fits are significantly faster the state equation model is more general and can be adapted to any flow composition.

Analysing and controlling the tax evasion dynamics via majority-vote model

NASA Astrophysics Data System (ADS)

Lima, F. W. S.

2010-09-01

Within the context of agent-based Monte-Carlo simulations, we study the well-known majority-vote model (MVM) with noise applied to tax evasion on simple square lattices, Voronoi-Delaunay random lattices, Barabasi-Albert networks, and Erdös-Rényi random graphs. In the order to analyse and to control the fluctuations for tax evasion in the economics model proposed by Zaklan, MVM is applied in the neighborhod of the noise critical qc to evolve the Zaklan model. The Zaklan model had been studied recently using the equilibrium Ising model. Here we show that the Zaklan model is robust because this can be studied using equilibrium dynamics of Ising model also through the nonequilibrium MVM and on various topologies cited above giving the same behavior regardless of dynamic or topology used here.

Nonlinear Viscoelastic Mechanics of Cross-linked Rubbers

NASA Technical Reports Server (NTRS)

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

2002-01-01

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

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

NASA Technical Reports Server (NTRS)

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

2002-01-01

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

Principal component analysis acceleration of rovibrational coarse-grain models for internal energy excitation and dissociation

NASA Astrophysics Data System (ADS)

Bellemans, Aurélie; Parente, Alessandro; Magin, Thierry

2018-04-01

The present work introduces a novel approach for obtaining reduced chemistry representations of large kinetic mechanisms in strong non-equilibrium conditions. The need for accurate reduced-order models arises from compression of large ab initio quantum chemistry databases for their use in fluid codes. The method presented in this paper builds on existing physics-based strategies and proposes a new approach based on the combination of a simple coarse grain model with Principal Component Analysis (PCA). The internal energy levels of the chemical species are regrouped in distinct energy groups with a uniform lumping technique. Following the philosophy of machine learning, PCA is applied on the training data provided by the coarse grain model to find an optimally reduced representation of the full kinetic mechanism. Compared to recently published complex lumping strategies, no expert judgment is required before the application of PCA. In this work, we will demonstrate the benefits of the combined approach, stressing its simplicity, reliability, and accuracy. The technique is demonstrated by reducing the complex quantum N2(g+1Σ) -N(S4u ) database for studying molecular dissociation and excitation in strong non-equilibrium. Starting from detailed kinetics, an accurate reduced model is developed and used to study non-equilibrium properties of the N2(g+1Σ) -N(S4u ) system in shock relaxation simulations.

Non-equilibrium dog-flea model

NASA Astrophysics Data System (ADS)

Ackerson, Bruce J.

2017-11-01

We develop the open dog-flea model to serve as a check of proposed non-equilibrium theories of statistical mechanics. The model is developed in detail. Then it is applied to four recent models for non-equilibrium statistical mechanics. Comparison of the dog-flea solution with these different models allows checking claims and giving a concrete example of the theoretical models.

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

NASA Astrophysics Data System (ADS)

Bataille, Christopher G. F.

2005-11-01

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

About the choice of Gibbs' potential for modelling of FCC ↔ HCP transformation in FeMnSi-based shape memory alloys

NASA Astrophysics Data System (ADS)

Evard, Margarita E.; Volkov, Aleksandr E.; Belyaev, Fedor S.; Ignatova, Anna D.

2018-05-01

The choice of Gibbs' potential for microstructural modeling of FCC ↔ HCP martensitic transformation in FeMn-based shape memory alloys is discussed. Threefold symmetry of the HCP phase is taken into account on specifying internal variables characterizing volume fractions of martensite variants. Constraints imposed on model constants by thermodynamic equilibrium conditions are formulated.

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

NASA Astrophysics Data System (ADS)

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

2015-10-01

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

A one-dimensional peridynamic model of defect propagation and its relation to certain other continuum models

NASA Astrophysics Data System (ADS)

Wang, Linjuan; Abeyaratne, Rohan

2018-07-01

The peridynamic model of a solid does not involve spatial gradients of the displacement field and is therefore well suited for studying defect propagation. Here, bond-based peridynamic theory is used to study the equilibrium and steady propagation of a lattice defect - a kink - in one dimension. The material transforms locally, from one state to another, as the kink passes through. The kink is in equilibrium if the applied force is less than a certain critical value that is calculated, and propagates if it exceeds that value. The kinetic relation giving the propagation speed as a function of the applied force is also derived. In addition, it is shown that the dynamical solutions of certain differential-equation-based models of a continuum are the same as those of the peridynamic model provided the micromodulus function is chosen suitably. A formula for calculating the micromodulus function of the equivalent peridynamic model is derived and illustrated. This ability to replace a differential-equation-based model with a peridynamic one may prove useful when numerically studying more complicated problems such as those involving multiple and interacting defects.

Computational methods for reactive transport modeling: An extended law of mass-action, xLMA, method for multiphase equilibrium calculations

NASA Astrophysics Data System (ADS)

Leal, Allan M. M.; Kulik, Dmitrii A.; Kosakowski, Georg; Saar, Martin O.

2016-10-01

We present an extended law of mass-action (xLMA) method for multiphase equilibrium calculations and apply it in the context of reactive transport modeling. This extended LMA formulation differs from its conventional counterpart in that (i) it is directly derived from the Gibbs energy minimization (GEM) problem (i.e., the fundamental problem that describes the state of equilibrium of a chemical system under constant temperature and pressure); and (ii) it extends the conventional mass-action equations with Lagrange multipliers from the Gibbs energy minimization problem, which can be interpreted as stability indices of the chemical species. Accounting for these multipliers enables the method to determine all stable phases without presuming their types (e.g., aqueous, gaseous) or their presence in the equilibrium state. Therefore, the here proposed xLMA method inherits traits of Gibbs energy minimization algorithms that allow it to naturally detect the phases present in equilibrium, which can be single-component phases (e.g., pure solids or liquids) or non-ideal multi-component phases (e.g., aqueous, melts, gaseous, solid solutions, adsorption, or ion exchange). Moreover, our xLMA method requires no technique that tentatively adds or removes reactions based on phase stability indices (e.g., saturation indices for minerals), since the extended mass-action equations are valid even when their corresponding reactions involve unstable species. We successfully apply the proposed method to a reactive transport modeling problem in which we use PHREEQC and GEMS as alternative backends for the calculation of thermodynamic properties such as equilibrium constants of reactions, standard chemical potentials of species, and activity coefficients. Our tests show that our algorithm is efficient and robust for demanding applications, such as reactive transport modeling, where it converges within 1-3 iterations in most cases. The proposed xLMA method is implemented in Reaktoro, a unified open-source framework for modeling chemically reactive systems.

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

Grove, John W.

We investigate sufficient conditions for thermodynamic consistency for equilibrium mixtures. Such models assume that the mass fraction average of the material component equations of state, when closed by a suitable equilibrium condition, provide a composite equation of state for the mixture. Here, we show that the two common equilibrium models of component pressure/temperature equilibrium and volume/temperature equilibrium (Dalton, 1808) define thermodynamically consistent mixture equations of state and that other equilibrium conditions can be thermodynamically consistent provided appropriate values are used for the mixture specific entropy and pressure.

Mathematical analysis of tuberculosis transmission model with delay

NASA Astrophysics Data System (ADS)

Lapaan, R. D.; Collera, J. A.; Addawe, J. M.

2016-11-01

In this paper, a delayed Tuberculosis infection model is formulated and investigated. We showed the existence of disease free equilibrium and endemic equilibrium points. We used La Salle-Lyapunov Invariance Principle to show that if the reproductive number R0 < 1, the disease-free equilibrium of the model is globally asymptotically stable. Numerical simulations are then performed to illustrate the existence of the disease free equilibrium and the endemic equilibrium point for a given value of R0. Thus, when R0 < 1, the disease dies out in the population.

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

NASA Astrophysics Data System (ADS)

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

2012-12-01

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

Prediction of gas/particle partitioning of polybrominated diphenyl ethers (PBDEs) in global air: a theoretical study

NASA Astrophysics Data System (ADS)

Li, Y.-F.; Ma, W.-L.; Yang, M.

2014-09-01

Gas/particle (G / P) partitioning for most semivolatile organic compounds (SVOCs) is an important process that primarily governs their atmospheric fate, long-range atmospheric transport potential, and their routs to enter human body. All previous studies on this issue have been hypothetically derived from equilibrium conditions, the results of which do not predict results from monitoring studies well in most cases. In this study, a steady-state model instead of an equilibrium-state model for the investigation of the G / P partitioning behavior for polybrominated diphenyl ethers (PBDEs) was established, and an equation for calculating the partition coefficients under steady state (KPS) for PBDE congeners (log KPS = log KPE + logα) was developed, in which an equilibrium term (log KPE = log KOA + logfOM -11.91, where fOM is organic matter content of the particles) and a nonequilibrium term (logα, mainly caused by dry and wet depositions of particles), both being functions of log KOA (octanol-air partition coefficient), are included, and the equilibrium is a special case of steady state when the nonequilibrium term equals to zero. A criterion to classify the equilibrium and nonequilibrium status for PBDEs was also established using two threshold values of log KOA, log KOA1 and log KOA2, which divide the range of log KOA into 3 domains: equilibrium, nonequilibrium, and maximum partition domains; and accordingly, two threshold values of temperature t, tTH1 when log KOA = log KOA1 and tTH2 when log KOA = log KOA2, were identified, which divide the range of temperature also into the same 3 domains for each BDE congener. We predicted the existence of the maximum partition domain (the values of log KPS reach a maximum constant of -1.53) that every PBDE congener can reach when log KOA ≥ log KOA2, or t ≤ tTH2. The novel equation developed in this study was applied to predict the G / P partition coefficients of PBDEs for the published monitoring data worldwide, including Asia, Europe, North America, and the Arctic, and the results matched well with all the monitoring data, except those obtained at e-waste sites due to the unpredictable PBDE emissions at these sites. This study provided evidence that, the new developed steady-state-based equation is superior to the equilibrium-state-based equation that has been used in describing the G / P partitioning behavior in decades. We suggest that, the investigation on G / P partitioning behavior for PBDEs should be based on steady state, not equilibrium state, and equilibrium is just a special case of steady state when nonequilibrium factors can be ignored. We also believe that our new equation provides a useful tool for environmental scientists in both monitoring and modeling research on G / P partitioning for PBDEs and can be extended to predict G / P partitioning behavior for other SVOCs as well.

A Computer Model for Soda Bottle Oscillations: "The Bottelator".

ERIC Educational Resources Information Center

Soltzberg, Leonard J.; And Others

1997-01-01

Presents a model to explain the behavior of oscillatory phenomena found in the soda bottle oscillator. Describes recording the oscillations, and the design of the model based on the qualitative explanation of the oscillations. Illustrates a variety of physiochemical concepts including far-from-equilibrium oscillations, feedback, solubility and…

Stability analysis of the Euler discretization for SIR epidemic model

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

Suryanto, Agus

2014-06-19

In this paper we consider a discrete SIR epidemic model obtained by the Euler method. For that discrete model, existence of disease free equilibrium and endemic equilibrium is established. Sufficient conditions on the local asymptotical stability of both disease free equilibrium and endemic equilibrium are also derived. It is found that the local asymptotical stability of the existing equilibrium is achieved only for a small time step size h. If h is further increased and passes the critical value, then both equilibriums will lose their stability. Our numerical simulations show that a complex dynamical behavior such as bifurcation or chaosmore » phenomenon will appear for relatively large h. Both analytical and numerical results show that the discrete SIR model has a richer dynamical behavior than its continuous counterpart.« less

Bifurcation and Stability in a Delayed Predator-Prey Model with Mixed Functional Responses

NASA Astrophysics Data System (ADS)

Yafia, R.; Aziz-Alaoui, M. A.; Merdan, H.; Tewa, J. J.

2015-06-01

The model analyzed in this paper is based on the model set forth by Aziz Alaoui et al. [Aziz Alaoui & Daher Okiye, 2003; Nindjin et al., 2006] with time delay, which describes the competition between the predator and prey. This model incorporates a modified version of the Leslie-Gower functional response as well as that of Beddington-DeAngelis. In this paper, we consider the model with one delay consisting of a unique nontrivial equilibrium E* and three others which are trivial. Their dynamics are studied in terms of local and global stabilities and of the description of Hopf bifurcation at E*. At the third trivial equilibrium, the existence of the Hopf bifurcation is proven as the delay (taken as a parameter of bifurcation) that crosses some critical values.

An entropy-variables-based formulation of residual distribution schemes for non-equilibrium flows

NASA Astrophysics Data System (ADS)

Garicano-Mena, Jesús; Lani, Andrea; Degrez, Gérard

2018-06-01

In this paper we present an extension of Residual Distribution techniques for the simulation of compressible flows in non-equilibrium conditions. The latter are modeled by means of a state-of-the-art multi-species and two-temperature model. An entropy-based variable transformation that symmetrizes the projected advective Jacobian for such a thermophysical model is introduced. Moreover, the transformed advection Jacobian matrix presents a block diagonal structure, with mass-species and electronic-vibrational energy being completely decoupled from the momentum and total energy sub-system. The advantageous structure of the transformed advective Jacobian can be exploited by contour-integration-based Residual Distribution techniques: established schemes that operate on dense matrices can be substituted by the same scheme operating on the momentum-energy subsystem matrix and repeated application of scalar scheme to the mass-species and electronic-vibrational energy terms. Finally, the performance gain of the symmetrizing-variables formulation is quantified on a selection of representative testcases, ranging from subsonic to hypersonic, in inviscid or viscous conditions.

Coupling discrete and continuum concentration particle models for multiscale and hybrid molecular-continuum simulations

NASA Astrophysics Data System (ADS)

Petsev, Nikolai D.; Leal, L. Gary; Shell, M. Scott

2017-12-01

Hybrid molecular-continuum simulation techniques afford a number of advantages for problems in the rapidly burgeoning area of nanoscale engineering and technology, though they are typically quite complex to implement and limited to single-component fluid systems. We describe an approach for modeling multicomponent hydrodynamic problems spanning multiple length scales when using particle-based descriptions for both the finely resolved (e.g., molecular dynamics) and coarse-grained (e.g., continuum) subregions within an overall simulation domain. This technique is based on the multiscale methodology previously developed for mesoscale binary fluids [N. D. Petsev, L. G. Leal, and M. S. Shell, J. Chem. Phys. 144, 084115 (2016)], simulated using a particle-based continuum method known as smoothed dissipative particle dynamics. An important application of this approach is the ability to perform coupled molecular dynamics (MD) and continuum modeling of molecularly miscible binary mixtures. In order to validate this technique, we investigate multicomponent hybrid MD-continuum simulations at equilibrium, as well as non-equilibrium cases featuring concentration gradients.

Governing Influence of Thermodynamic and Chemical Equilibria on the Interfacial Properties in Complex Fluids.

PubMed

Harikrishnan, A R; Dhar, Purbarun; Gedupudi, Sateesh; Das, Sarit K

2018-04-12

We propose a comprehensive analysis and a quasi-analytical mathematical formalism to predict the surface tension and contact angles of complex surfactant-infused nanocolloids. The model rests on the foundations of the interaction potentials for the interfacial adsorption-desorption dynamics in complex multicomponent colloids. Surfactant-infused nanoparticle-laden interface problems are difficult to deal with because of the many-body interactions and interfaces involved at the meso-nanoscales. The model is based on the governing role of thermodynamic and chemical equilibrium parameters in modulating the interfacial energies. The influence of parameters such as the presence of surfactants, nanoparticles, and surfactant-capped nanoparticles on interfacial dynamics is revealed by the analysis. Solely based on the knowledge of interfacial properties of independent surfactant solutions and nanocolloids, the same can be deduced for complex surfactant-based nanocolloids through the proposed approach. The model accurately predicts the equilibrium surface tension and contact angle of complex nanocolloids available in the existing literature and present experimental findings.

Capturing microscopic features of bone remodeling into a macroscopic model based on biological rationales of bone adaptation.

PubMed

Kim, Young Kwan; Kameo, Yoshitaka; Tanaka, Sakae; Adachi, Taiji

2017-10-01

To understand Wolff's law, bone adaptation by remodeling at the cellular and tissue levels has been discussed extensively through experimental and simulation studies. For the clinical application of a bone remodeling simulation, it is significant to establish a macroscopic model that incorporates clarified microscopic mechanisms. In this study, we proposed novel macroscopic models based on the microscopic mechanism of osteocytic mechanosensing, in which the flow of fluid in the lacuno-canalicular porosity generated by fluid pressure gradients plays an important role, and theoretically evaluated the proposed models, taking biological rationales of bone adaptation into account. The proposed models were categorized into two groups according to whether the remodeling equilibrium state was defined globally or locally, i.e., the global or local uniformity models. Each remodeling stimulus in the proposed models was quantitatively evaluated through image-based finite element analyses of a swine cancellous bone, according to two introduced criteria associated with the trabecular volume and orientation at remodeling equilibrium based on biological rationales. The evaluation suggested that nonuniformity of the mean stress gradient in the local uniformity model, one of the proposed stimuli, has high validity. Furthermore, the adaptive potential of each stimulus was discussed based on spatial distribution of a remodeling stimulus on the trabecular surface. The theoretical consideration of a remodeling stimulus based on biological rationales of bone adaptation would contribute to the establishment of a clinically applicable and reliable simulation model of bone remodeling.

Nanophase diagram of binary eutectic Au-Ge nanoalloys for vapor-liquid-solid semiconductor nanowires growth

NASA Astrophysics Data System (ADS)

Lu, Haiming; Meng, Xiangkang

2015-06-01

Although the vapor-liquid-solid growth of semiconductor nanowire is a non-equilibrium process, the equilibrium phase diagram of binary alloy provides important guidance on the growth conditions, such as the temperature and the equilibrium composition of the alloy. Given the small dimensions of the alloy seeds and the nanowires, the known phase diagram of bulk binary alloy cannot be expected to accurately predict the behavior of the nanowire growth. Here, we developed a unified model to describe the size- and dimensionality-dependent equilibrium phase diagram of Au-Ge binary eutectic nanoalloys based on the size-dependent cohesive energy model. It is found that the liquidus curves reduce and shift leftward with decreasing size and dimensionality. Moreover, the effects of size and dimensionality on the eutectic composition are small and negligible when both components in binary eutectic alloys have the same dimensionality. However, when two components have different dimensionality (e.g. Au nanoparticle-Ge nanowire usually used in the semiconductor nanowires growth), the eutectic composition reduces with decreasing size.

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

PubMed

Kaj, Ingemar; Mugal, Carina F

2016-10-01

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

Critical Evaluation of Prediction Models for Phosphorus Partition between CaO-based Slags and Iron-based Melts during Dephosphorization Processes

NASA Astrophysics Data System (ADS)

Yang, Xue-Min; Li, Jin-Yan; Chai, Guo-Ming; Duan, Dong-Ping; Zhang, Jian

2016-08-01

According to the experimental results of hot metal dephosphorization by CaO-based slags at a commercial-scale hot metal pretreatment station, the collected 16 models of equilibrium quotient k_{{P}} or phosphorus partition L_{{P}} between CaO-based slags and iron-based melts from the literature have been evaluated. The collected 16 models for predicting equilibrium quotient k_{{P}} can be transferred to predict phosphorus partition L_{{P}} . The predicted results by the collected 16 models cannot be applied to be criteria for evaluating k_{{P}} or L_{{P}} due to various forms or definitions of k_{{P}} or L_{{P}} . Thus, the measured phosphorus content [pct P] in a hot metal bath at the end point of the dephosphorization pretreatment process is applied to be the fixed criteria for evaluating the collected 16 models. The collected 16 models can be described in the form of linear functions as y = c0 + c1 x , in which independent variable x represents the chemical composition of slags, intercept c0 including the constant term depicts the temperature effect and other unmentioned or acquiescent thermodynamic factors, and slope c1 is regressed by the experimental results of k_{{P}} or L_{{P}} . Thus, a general approach to developing the thermodynamic model for predicting equilibrium quotient k_{{P}} or phosphorus partition L P or [pct P] in iron-based melts during the dephosphorization process is proposed by revising the constant term in intercept c0 for the summarized 15 models except for Suito's model (M3). The better models with an ideal revising possibility or flexibility among the collected 16 models have been selected and recommended. Compared with the predicted result by the revised 15 models and Suito's model (M3), the developed IMCT- L_{{P}} model coupled with the proposed dephosphorization mechanism by the present authors can be applied to accurately predict phosphorus partition L_{{P}} with the lowest mean deviation δ_{{L_{{P}} }} of log L_{{P}} as 2.33, as well as to predict [pct P] in a hot metal bath with the smallest mean deviation δ_{{[% {{ P}}]}} of [pct P] as 12.31.

Non-Equilibrium Dynamics with Quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Dong, Qiaoyuan

This work is motivated by the fact that the investigation of non-equilibrium phenomena in strongly correlated electron systems has developed into one of the most active and exciting branches of condensed matter physics as it provides rich new insights that could not be obtained from the study of equilibrium situations. However, a theoretical description of those phenomena is missing. Therefore, in this thesis, we develop a numerical method that can be used to study two minimal models--the Hubbard model and the Anderson impurity model with general parameter range and time dependence. We begin by introducing the theoretical framework and the general features of the Hubbard model. We then describe the dynamical mean field theory (DMFT), which was first invented by Georges in 1992. It provides a feasible way to approach strongly correlated electron systems and reduces the complexity of the calculations via a mapping of lattice models onto quantum impurity models subject to a self-consistency condition. We employ the non-equilibrium extension of DMFT and map the Hubbard model to the single impurity Anderson model (SIAM). Since the fundamental component of the DMFT method is a solver of the single impurity Anderson model, we continue with a description of the formalism to study the real-time dynamics of the impurity model staring at its thermal equilibrium state. We utilize the non-equilibrium strong-coupling perturbation theory and derive semi-analytical approximation methods such as the non-crossing approximation (NCA) and the one-crossing approximation (OCA). We then use the Quantum Monte-Carlo method (QMC) as a numerically exact method and present proper measurements of local observables, current and Green's functions. We perform simulations of the current after a quantum quench from equilibrium by rapidly applying a bias voltage in a wide range of initial temperatures. The current exhibits short equilibrium times and saturates upon the decrease of temperature at all times, indicating Kondo behavior both in the transient regime and in the steady state. However, this bare QMC solver suffers from a dynamical sign problem for long time propagations. To overcome the limitations of this bare treatment, we introduce the "Inchworm algorithm'', based on iteratively reusing the information obtained in previous steps to extend the propagation to longer times and stabilize the calculations. We show that this algorithm greatly reduces the required order for each simulation and re-scales the exponential challenge to quadratic in time. We introduce a method to compute Green's functions, spectral functions, and currents for inchworm Monte Carlo and show how systematic error assessments in real time can be obtained. We illustrate the capabilities of the algorithm with a study of the behavior of quantum impurities after an instantaneous voltage quench from a thermal equilibrium state. We conclude with the applications of the unbiased inchworm impurity solver to DMFT calculations. We employ the methods for a study of the one-band paramagnetic Hubbard model on the Bethe lattice in equilibrium, where the DMFT approximation becomes exact. We begin with a brief introduction of the Mott metal insulator phase diagram. We present the results of both real time Green's functions and spectral functions from our nonequilibrium calculations. We observe the metal-insulator crossover as the on-site interaction is increased and the formation of a quasi-particle peak as the temperature is lowered. We also illustrate the convergence of our algorithms in different aspects.

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

NASA Technical Reports Server (NTRS)

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

1991-01-01

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

The Potsdam Parallel Ice Sheet Model (PISM-PIK) - Part 2: Dynamic equilibrium simulation of the Antarctic ice sheet

NASA Astrophysics Data System (ADS)

Martin, M. A.; Winkelmann, R.; Haseloff, M.; Albrecht, T.; Bueler, E.; Khroulev, C.; Levermann, A.

2010-08-01

We present a dynamic equilibrium simulation of the ice sheet-shelf system on Antarctica with the Potsdam Parallel Ice Sheet Model (PISM-PIK). The simulation is initialized with present-day conditions for topography and ice thickness and then run to steady state with constant present-day surface mass balance. Surface temperature and basal melt distribution are parameterized. Grounding lines and calving fronts are free to evolve, and their modeled equilibrium state is compared to observational data. A physically-motivated dynamic calving law based on horizontal spreading rates allows for realistic calving fronts for various types of shelves. Steady-state dynamics including surface velocity and ice flux are analyzed for whole Antarctica and the Ronne-Filchner and Ross ice shelf areas in particular. The results show that the different flow regimes in sheet and shelves, and the transition zone between them, are captured reasonably well, supporting the approach of superposition of SIA and SSA for the representation of fast motion of grounded ice. This approach also leads to a natural emergence of streams in this new 3-D marine ice sheet model.

Automating the implementation of an equilibrium profile model for glacier reconstruction in a GIS environment

NASA Astrophysics Data System (ADS)

Frew, Craig R.; Pellitero, Ramón; Rea, Brice R.; Spagnolo, Matteo; Bakke, Jostein; Hughes, Philip D.; Ivy-Ochs, Susan; Lukas, Sven; Renssen, Hans; Ribolini, Adriano

2014-05-01

Reconstruction of glacier equilibrium line altitudes (ELAs) associated with advance stages of former ice masses is widely used as a tool for palaeoclimatic reconstruction. This requires an accurate reconstruction of palaeo-glacier surface hypsometry, based on mapping of available ice-marginal landform evidence. Classically, the approach used to define ice-surface elevations, using such evidence, follows the 'cartographic method', whereby contours are estimated based on an 'understanding' of the typical surface form of contemporary ice masses. This method introduces inherent uncertainties in the palaeoclimatic interpretation of reconstructed ELAs, especially where the upper limits of glaciation are less well constrained and/or the age of such features in relation to terminal moraine sequences is unknown. An alternative approach is to use equilibrium profile models to define ice surface elevations. Such models are tuned, generally using basal shear stress, in order to generate an ice surface that reaches 'target elevations' defined by geomorphology. In areas where there are no geomorphological constraints for the former ice surface, the reconstruction is undertaken using glaciologiaclly representative values for basal shear stress. Numerical reconstructions have been shown to produce glaciologically "realistic" ice surface geometries, allowing for more objective and robust comparative studies at local to regional scales. User-friendly tools for the calculation of equilibrium profiles are presently available in the literature. Despite this, their use is not yet widespread, perhaps owing to the difficult and time consuming nature of acquiring the necessary inputs from contour maps or digital elevation models. Here we describe a tool for automatically reconstructing palaeo-glacier surface geometry using an equilibrium profile equation implemented in ArcGIS. The only necessary inputs for this tool are 1) a suitable digital elevation model and 2) mapped outlines of the former glacier terminus position (usually a frontal moraine system) and any relevant geomorphological constraints on ice surface elevation (e.g. lateral moraines, trimlines etc.). This provides a standardised method for glacier reconstruction that can be applied rapidly and systematically to large geomorphological datasets.

PREDICTION OF MULTICOMPONENT INORGANIC ATMOSPHERIC AEROSOL BEHAVIOR. (R824793)

EPA Science Inventory

Many existing models calculate the composition of the atmospheric aerosol system by solving a set of algebraic equations based on reversible reactions derived from thermodynamic equilibrium. Some models rely on an a priori knowledge of the presence of components in certain relati...

Description of the General Equilibrium Model of Ecosystem Services (GEMES)

Treesearch

Travis Warziniack; David Finnoff; Jenny Apriesnig

2017-01-01

This paper serves as documentation for the General Equilibrium Model of Ecosystem Services (GEMES). GEMES is a regional computable general equilibrium model that is composed of values derived from natural capital and ecosystem services. It models households, producing sectors, and governments, linked to one another through commodity and factor markets. GEMES was...

Reconstruction of equilibrium trajectories during whole-body movements.

PubMed

Domen, K; Latash, M L; Zatsiorsky, V M

1999-03-01

The framework of the equilibrium-point hypothesis was used to reconstruct equilibrium trajectories (ETs) of the ankle, hip and body center of mass during quick voluntary hip flexions ('Japanese courtesy bow') by standing subjects. Different spring loads applied to the subject's back were used to introduce smooth perturbations that are necessary to reconstruct ETs based on a series of trials at the same task. Time patterns of muscle torques were calculated using inverse dynamics techniques. A second-order linear model was employed to calculate the instantaneous position of the spring-like joint or center of mass characteristic at different times during the movement. ETs of the joints and of the center of mass had significantly different shapes from the actual trajectories. Integral measures of electromyographic bursts of activity in postural muscles demonstrated a relation to muscle length corresponding to the equilibrium-point hypothesis.

Formation of Minor Phases in a Nickel-Based Disk Superalloy

NASA Technical Reports Server (NTRS)

Gabb, T. P.; Garg, A.; Miller, D. R.; Sudbrack, C. K.; Hull, D. R.; Johnson, D.; Rogers, R. B.; Gayda, J.; Semiatin, S. L.

2012-01-01

The minor phases of powder metallurgy disk superalloy LSHR were studied. Samples were consistently heat treated at three different temperatures for long times to approximate equilibrium. Additional heat treatments were also performed for shorter times, to then assess non-equilibrium conditions. Minor phases including MC carbides, M23C6 carbides, M3B2 borides, and sigma were identified. Their transformation temperatures, lattice parameters, compositions, average sizes and total area fractions were determined, and compared to estimates of an existing phase prediction software package. Parameters measured at equilibrium sometimes agreed reasonably well with software model estimates, with potential for further improvements. Results for shorter times representing non-equilibrium indicated significant potential for further extension of the software to such conditions, which are more commonly observed during heat treatments and service at high temperatures for disk applications.

Particle-based simulations of bilayer membranes: self-assembly, structural analysis, and shock-wave damage

NASA Astrophysics Data System (ADS)

Steinhauser, Martin O.; Schindler, Tanja

2017-01-01

We report on the results of particle-based, coarse-grained molecular dynamics simulations of amphiphilic lipid molecules in aqueous environment where the membrane structures at equilibrium are subsequently exposed to strong shock waves, and their damage is analyzed. The lipid molecules self-assemble from unbiased random initial configurations to form stable bilayer membranes, including closed vesicles. During self-assembly of lipid molecules, we observe several stages of clustering, starting with many small clusters of lipids, gradually merging together to finally form one single bilayer membrane. We find that the clustering of lipids sensitively depends on the hydrophobic interaction h_c of the lipid tails in our model and on temperature T of the system. The self-assembled bilayer membranes are quantitatively analyzed at equilibrium with respect to their degree of order and their local structure. We also show that—by analyzing the membrane fluctuations and using a linearized theory— we obtain area compression moduli K_A and bending stiffnesses κ _B for our bilayer membranes which are within the experimental range of in vivo and in vitro measurements of biological membranes. We also discuss the density profile and the pair correlation function of our model membranes at equilibrium which has not been done in previous studies of particle-based membrane models. Furthermore, we present a detailed phase diagram of our lipid model that exhibits a sol-gel transition between quasi-solid and fluid domains, and domains where no self-assembly of lipids occurs. In addition, we present in the phase diagram the conditions for temperature T and hydrophobicity h_c of the lipid tails of our model to form closed vesicles. The stable bilayer membranes obtained at equilibrium are then subjected to strong shock waves in a shock tube setup, and we investigate the damage in the membranes due to their interaction with shock waves. Here, we find a transition from self-repairing membranes (reducing their damage after impact) and permanent (irreversible) damage, depending on the shock front speed. The here presented idea of using coarse-grained (CG) particle models for soft matter systems in combination with the investigation of shock-wave effects in these systems is a quite new approach.

Good-enough linguistic representations and online cognitive equilibrium in language processing.

PubMed

Karimi, Hossein; Ferreira, Fernanda

2016-01-01

We review previous research showing that representations formed during language processing are sometimes just "good enough" for the task at hand and propose the "online cognitive equilibrium" hypothesis as the driving force behind the formation of good-enough representations in language processing. Based on this view, we assume that the language comprehension system by default prefers to achieve as early as possible and remain as long as possible in a state of cognitive equilibrium where linguistic representations are successfully incorporated with existing knowledge structures (i.e., schemata) so that a meaningful and coherent overall representation is formed, and uncertainty is resolved or at least minimized. We also argue that the online equilibrium hypothesis is consistent with current theories of language processing, which maintain that linguistic representations are formed through a complex interplay between simple heuristics and deep syntactic algorithms and also theories that hold that linguistic representations are often incomplete and lacking in detail. We also propose a model of language processing that makes use of both heuristic and algorithmic processing, is sensitive to online cognitive equilibrium, and, we argue, is capable of explaining the formation of underspecified representations. We review previous findings providing evidence for underspecification in relation to this hypothesis and the associated language processing model and argue that most of these findings are compatible with them.

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

PubMed

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

2017-01-01

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

Prediction of Temperatures of Austenite Equilibrium Transformations in Steels During Thermomechanical Processing

NASA Astrophysics Data System (ADS)

Samadian, Pedram; Parsa, Mohammad Habibi; Ahmadabadi, M. Nili; Mirzadeh, Hamed

2014-10-01

Knowledge about the transformation temperatures is crucial in processing of steels especially in thermomechanical processes because microstructures and mechanical properties after processing are closely related to the extent and type of transformations. The experimental determination of critical temperatures is costly, and therefore, it is preferred to predict them by mathematical methods. In the current work, new thermodynamically based models were developed for computing the Ae3 and Acm temperatures in the equilibrium cooling conditions when austenite is deformed at elevated temperatures. The main advantage of the proposed models is their capability to predict the temperatures of austenite equilibrium transformations in steels with total alloying elements (Mn + Si + Ni + Cr + Mo + Cu) less than 5 wt.% and Si less than 1 wt.% under the deformation conditions just by using the chemical potential of constituents, without the need for determining the total Gibbs free energy of steel which requires many experiments and computations.

Reactive solute transport in streams: 2. Simulation of a pH modification experiment

USGS Publications Warehouse

Runkel, Robert L.; McKnight, Diane M.; Bencala, Kenneth E.; Chapra, Steven C.

1996-01-01

We present an application of an equilibrium-based solute transport model to a pH-modification experiment conducted on the Snake River, an acidic, metal-rich stream located in the Rocky Mountains of Colorado. During the experiment, instream pH decreased from 4.2 to 3.2, causing a marked increase in dissolved iron concentrations. Model application requires specification of several parameters that are estimated using tracer techniques, mass balance calculations, and geochemical data. Two basic questions are addressed through model application: (1) What are the processes responsible for the observed increase in dissolved iron concentrations? (2) Can the identified processes be represented within the equilibrium-based transport model? Simulation results indicate that the increase in iron was due to the dissolution of hydrous iron oxides and the photoreduction of ferric iron. Dissolution from the streambed is represented by considering a trace compartment consisting of freshly precipitated hydrous iron oxide and an abundant compartment consisting of aged precipitates that are less soluble. Spatial variability in the solubility of hydrous iron oxide is attributed to heterogeneity in the streambed sediments, temperature effects, and/or variability in the effects of photoreduction. Solubility products estimated via simulation fall within a narrow range (pKsp from 40.2 to 40.8) relative to the 6 order of magnitude variation reported for laboratory experiments (pKsp from 37.3 to 43.3). Results also support the use of an equilibrium-based transport model as the predominate features of the iron and pH profiles are reproduced. The model provides a valuable tool for quantifying the nature and extent of pH-dependent processes within the context of hydrologic transport.

Reactive Solute Transport in Streams: 2. Simulation of a pH Modification Experiment

NASA Astrophysics Data System (ADS)

Runkel, Robert L.; McKnight, Diane M.; Bencala, Kenneth E.; Chapra, Steven C.

1996-02-01

We present an application of an equilibrium-based solute transport model to a pH-modification experiment conducted on the Snake River, an acidic, metal-rich stream located in the Rocky Mountains of Colorado. During the experiment, instream pH decreased from 4.2 to 3.2, causing a marked increase in dissolved iron concentrations. Model application requires specification of several parameters that are estimated using tracer techniques, mass balance calculations, and geochemical data. Two basic questions are addressed through model application: (1) What are the processes responsible for the observed increase in dissolved iron concentrations? (2) Can the identified processes be represented within the equilibrium-based transport model? Simulation results indicate that the increase in iron was due to the dissolution of hydrous iron oxides and the photoreduction of ferric iron. Dissolution from the streambed is represented by considering a trace compartment consisting of freshly precipitated hydrous iron oxide and an abundant compartment consisting of aged precipitates that are less soluble. Spatial variability in the solubility of hydrous iron oxide is attributed to heterogeneity in the streambed sediments, temperature effects, and/or variability in the effects of photoreduction. Solubility products estimated via simulation fall within a narrow range (pKsp from 40.2 to 40.8) relative to the 6 order of magnitude variation reported for laboratory experiments (pKsp from 37.3 to 43.3). Results also support the use of an equilibrium-based transport model as the predominate features of the iron and pH profiles are reproduced. The model provides a valuable tool for quantifying the nature and extent of pH-dependent processes within the context of hydrologic transport.

Critique and sensitivity analysis of the compensation function used in the LMS Hudson River striped bass models. Environmental Sciences Division publication No. 944

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

Van Winkle, W.; Christensen, S.W.; Kauffman, G.

1976-12-01

The description and justification for the compensation function developed and used by Lawler, Matusky and Skelly Engineers (LMS) (under contract to Consolidated Edison Company of New York) in their Hudson River striped bass models are presented. A sensitivity analysis of this compensation function is reported, based on computer runs with a modified version of the LMS completely mixed (spatially homogeneous) model. Two types of sensitivity analysis were performed: a parametric study involving at least five levels for each of the three parameters in the compensation function, and a study of the form of the compensation function itself, involving comparison ofmore » the LMS function with functions having no compensation at standing crops either less than or greater than the equilibrium standing crops. For the range of parameter values used in this study, estimates of percent reduction are least sensitive to changes in YS, the equilibrium standing crop, and most sensitive to changes in KXO, the minimum mortality rate coefficient. Eliminating compensation at standing crops either less than or greater than the equilibrium standing crops results in higher estimates of percent reduction. For all values of KXO and for values of YS and KX at and above the baseline values, eliminating compensation at standing crops less than the equilibrium standing crops results in a greater increase in percent reduction than eliminating compensation at standing crops greater than the equilibrium standing crops.« less

An improved correlation to predict molecular weight between crosslinks based on equilibrium degree of swelling of hydrogel networks.

PubMed

Jimenez-Vergara, Andrea C; Lewis, John; Hahn, Mariah S; Munoz-Pinto, Dany J

2018-04-01

Accurate characterization of hydrogel diffusional properties is of substantial importance for a range of biotechnological applications. The diffusional capacity of hydrogels has commonly been estimated using the average molecular weight between crosslinks (M c ), which is calculated based on the equilibrium degree of swelling. However, the existing correlation linking M c and equilibrium swelling fails to accurately reflect the diffusional properties of highly crosslinked hydrogel networks. Also, as demonstrated herein, the current model fails to accurately predict the diffusional properties of hydrogels when polymer concentration and molecular weight are varied simultaneously. To address these limitations, we evaluated the diffusional properties of 48 distinct hydrogel formulations using two different photoinitiator systems, employing molecular size exclusion as an alternative methodology to calculate average hydrogel mesh size. The resulting data were then utilized to develop a revised correlation between M c and hydrogel equilibrium swelling that substantially reduces the limitations associated with the current correlation. © 2017 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 106B: 1339-1348, 2018. © 2017 Wiley Periodicals, Inc.

Microscopic Simulation and Macroscopic Modeling for Thermal and Chemical Non-Equilibrium

NASA Technical Reports Server (NTRS)

Liu, Yen; Panesi, Marco; Vinokur, Marcel; Clarke, Peter

2013-01-01

This paper deals with the accurate microscopic simulation and macroscopic modeling of extreme non-equilibrium phenomena, such as encountered during hypersonic entry into a planetary atmosphere. The state-to-state microscopic equations involving internal excitation, de-excitation, dissociation, and recombination of nitrogen molecules due to collisions with nitrogen atoms are solved time-accurately. Strategies to increase the numerical efficiency are discussed. The problem is then modeled using a few macroscopic variables. The model is based on reconstructions of the state distribution function using the maximum entropy principle. The internal energy space is subdivided into multiple groups in order to better describe the non-equilibrium gases. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients. The modeling is completely physics-based, and its accuracy depends only on the assumed expression of the state distribution function and the number of groups used. The model makes no assumption at the microscopic level, and all possible collisional and radiative processes are allowed. The model is applicable to both atoms and molecules and their ions. Several limiting cases are presented to show that the model recovers the classical twotemperature models if all states are in one group and the model reduces to the microscopic equations if each group contains only one state. Numerical examples and model validations are carried out for both the uniform and linear distributions. Results show that the original over nine thousand microscopic equations can be reduced to 2 macroscopic equations using 1 to 5 groups with excellent agreement. The computer time is decreased from 18 hours to less than 1 second.

Equilibrium and kinetic models for colloid release under transient solution chemistry conditions

USDA-ARS?s Scientific Manuscript database

We present continuum models to describe colloid release in the subsurface during transient physicochemical conditions. Our modeling approach relates the amount of colloid release to changes in the fraction of the solid surface area that contributes to retention. Equilibrium, kinetic, equilibrium and...

Applications of Brazilian pine-fruit shell in natural and carbonized forms as adsorbents to removal of methylene blue from aqueous solutions--kinetic and equilibrium study.

PubMed

Royer, Betina; Cardoso, Natali F; Lima, Eder C; Vaghetti, Julio C P; Simon, Nathalia M; Calvete, Tatiana; Veses, Renato Cataluña

2009-05-30

The Brazilian pine-fruit shell (Araucaria angustifolia) is a food residue, which was used in natural and carbonized forms, as low-cost adsorbents for the removal of methylene blue (MB) from aqueous solutions. Chemical treatment of Brazilian pine-fruit shell (PW), with sulfuric acid produced a non-activated carbonaceous material (C-PW). Both PW and C-PW were tested as low-cost adsorbents for the removal of MB from aqueous effluents. It was observed that C-PW leaded to a remarkable increase in the specific surface area, average porous volume, and average porous diameter of the adsorbent when compared to PW. The effects of shaking time, adsorbent dosage and pH on adsorption capacity were studied. In basic pH region (pH 8.5) the adsorption of MB was favorable. The contact time required to obtain the equilibrium was 6 and 4h at 25 degrees C, using PW and C-PW as adsorbents, respectively. Based on error function values (F(error)) the kinetic data were better fitted to fractionary-order kinetic model when compared to pseudo-first order, pseudo-second order, and chemisorption kinetic models. The equilibrium data were fitted to Langmuir, Freundlich, Sips and Redlich-Peterson isotherm models. For MB dye the equilibrium data were better fitted to the Sips isotherm model using PW and C-PW as adsorbents.

How important is thermodynamics for identifying elementary flux modes?

PubMed Central

Peres, Sabine; Jolicœur, Mario; Moulin, Cécile

2017-01-01

We present a method for computing thermodynamically feasible elementary flux modes (tEFMs) using equilibrium constants without need of internal metabolite concentrations. The method is compared with the method based on a binary distinction between reversible and irreversible reactions. When all reactions are reversible, adding the constraints based on equilibrium constants reduces the number of elementary flux modes (EFMs) by a factor of two. Declaring in advance some reactions as irreversible, based on reliable biochemical expertise, can in general reduce the number of EFMs by a greater factor. But, even in this case, computing tEFMs can rule out some EFMs which are biochemically irrelevant. We applied our method to two published models described with binary distinction: the monosaccharide metabolism and the central carbon metabolism of Chinese hamster ovary cells. The results show that the binary distinction is in good agreement with biochemical observations. Moreover, the suppression of the EFMs that are not consistent with the equilibrium constants appears to be biologically relevant. PMID:28222104

NON-EQUILIBRIUM HELIUM IONIZATION IN AN MHD SIMULATION OF THE SOLAR ATMOSPHERE

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

Golding, Thomas Peter; Carlsson, Mats; Leenaarts, Jorrit, E-mail: thomas.golding@astro.uio.no, E-mail: mats.carlsson@astro.uio.no, E-mail: jorrit.leenaarts@astro.su.se

The ionization state of the gas in the dynamic solar chromosphere can depart strongly from the instantaneous statistical equilibrium commonly assumed in numerical modeling. We improve on earlier simulations of the solar atmosphere that only included non-equilibrium hydrogen ionization by performing a 2D radiation-magnetohydrodynamics simulation featuring non-equilibrium ionization of both hydrogen and helium. The simulation includes the effect of hydrogen Lyα and the EUV radiation from the corona on the ionization and heating of the atmosphere. Details on code implementation are given. We obtain helium ion fractions that are far from their equilibrium values. Comparison with models with local thermodynamicmore » equilibrium (LTE) ionization shows that non-equilibrium helium ionization leads to higher temperatures in wavefronts and lower temperatures in the gas between shocks. Assuming LTE ionization results in a thermostat-like behavior with matter accumulating around the temperatures where the LTE ionization fractions change rapidly. Comparison of DEM curves computed from our models shows that non-equilibrium ionization leads to more radiating material in the temperature range 11–18 kK, compared to models with LTE helium ionization. We conclude that non-equilibrium helium ionization is important for the dynamics and thermal structure of the upper chromosphere and transition region. It might also help resolve the problem that intensities of chromospheric lines computed from current models are smaller than those observed.« less

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

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

Adaptive Topographies and Equilibrium Selection in an Evolutionary Game

PubMed Central

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

2015-01-01

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

Experimental testing of olivine-melt equilibrium models at high temperatures

NASA Astrophysics Data System (ADS)

Krasheninnikov, S. P.; Sobolev, A. V.; Batanova, V. G.; Kargaltsev, A. A.; Borisov, A. A.

2017-08-01

Data are presented on the equilibrium compositions of olivine and melts in the products of 101 experiments performed at 1300-1600°C, atmospheric pressure, and controlled oxygen fugacity by means of new equipment at the Vernadsky Institute. It was shown that the available models of the olivine-melt equilibrium describe with insufficient adequacy the natural systems at temperatures over 1400°C. The most adequate is the model by Ford et al. (1983). However, this model overestimates systematically the equilibrium temperature with underestimating by 20-40°C at 1450-1600°C. These data point to the need for developing a new, improved quantitative model of the olivine-melt equilibrium for high-temperature magnesian melts, as well as to the possibility of these studies on the basis of the equipment presented.

Hydrolysis of Methylal Catalyzed by Ion Exchange Resins in Aqueous Media

NASA Astrophysics Data System (ADS)

He, Gaoyin; Dai, Fangfang; Shi, Midong; Li, Qingsong; Yu, Yingmin

2018-05-01

In the present work, the chemical equilibrium and kinetics of methylal (PODE1) hydrolysis catalyzed by ion-exchange resin in aqueous solutions were investigated. The study covers temperatures between 333.15 and 363.15 K at various starting compositions covering (PODE1 + MeOH)/water molar ratio ranges from 0.5 to 1.5 in a time scale. On the basis of the experimental results, a mole fraction-based model of the chemical equilibrium and a pseudohomogeneous model are proposed to fit data based on true amount of monomeric formaldehyde. It has been demonstrated that the hydrolysis of PODE1 is slightly endothermic with the enthalpy 8.19 kJ/mol and the rate determining step. Finally, a feed-forward artificial neural networks (ANN) model is developed to model the concentration change of methanol in aqueous solutions. The results showed that the predicted data from designed ANN model were in good agreement with the experimental data with the coefficient ( R 2) of 0.98. Designed ANN provides a reliable method for modeling the hydrolysis reaction of methylal (PODE1).

A dynamical stabilizer in the climate system: a mechanism suggested by a simple model

NASA Astrophysics Data System (ADS)

Bates, J. R.

1999-05-01

A simple zonally averaged hemispheric model of the climate system is constructed, based on energy equations for two ocean basins separated at 30° latitude with the surface fluxes calculated explicitly. A combination of empirical input and theoretical calculation is used to determine an annual mean equilibrium climate for the model and to study its stability with respect to small perturbations. The insolation, the mean albedos and the equilibrium temperatures for the two model zones are prescribed from observation. The principal agent of interaction between the zones is the vertically integrated poleward transport of atmospheric angular momentum across their common boundary. This is parameterized using an empirical formula derived from a multiyear atmospheric data set. The surface winds are derived from the angular momentum transport assuming the atmosphere to be in a state of dynamic balance on the climatic timescales of interest. A further assumption that the air sea temperature difference and low level relative humidity remain fixed at their mean observed values then allows the surface fluxes of latent and sensible heat to be calculated. Results from a radiative model, which show a positive lower tropospheric water vapour/infrared radiative feedback on SST perturbations in both zones, are used to calculate the net upward infrared radiative fluxes at the surface. In the model's equilibrium climate, the principal processes balancing the solar radiation absorbed at the surface are evaporation in the tropical zone and net infrared radiation in the extratropical zone. The stability of small perturbations about the equilibrium is studied using a linearized form of the ocean energy equations. Ice-albedo and cloud feedbacks are omitted and attention is focussed on the competing effects of the water vapour/infrared radiative feedback and the turbulent surface flux and oceanic heat transport feedbacks associated with the angular momentum cycle. The perturbation equations involve inter-zone coupling and have coefficients dependent on the values of the equilibrium fluxes and the sensitivity of the angular momentum transport. Analytical solutions for the perturbations are obtained. These provide criteria for the stability of the equilibrium climate. If the evaporative feedback on SST perturbations is omitted, the equilibrium climate is unstable due to the influence of the water vapour/infrared radiative feedback, which dominates over the effects of the sensible heat and ocean heat transport feedbacks. The inclusion of evaporation gives a negative feedback which is of sufficient strength to stabilize the system. The stabilizing mechanism involves wind and humidity factors in the evaporative fluxes that are of comparable magnitude. Both factors involve the angular momentum transport. In including angular momentum and calculating the surface fluxes explicitly, the model presented here differs from the many simple climate models based on the Budyko Sellers formulation. In that formulation, an atmospheric energy balance equation is used to eliminate surface fluxes in favour of top-of-the-atmosphere radiative fluxes and meridional atmospheric energy transports. In the resulting models, infrared radiation appears as a stabilizing influence on SST perturbations and the dynamical stabilizing mechanism found here cannot be identified.

Non local-thermodynamical-equilibrium effects in the simulation of laser-produced plasmas

NASA Astrophysics Data System (ADS)

Klapisch, M.; Bar-Shalom, A.; Oreg, J.; Colombant, D.

1998-05-01

Local thermodynamic equilibrium (LTE) breaks down in directly or indirectly driven laser plasmas because of sharp gradients, energy deposition, etc. For modeling non-LTE effects in hydrodynamical simulations, Busquet's model [Phys. Fluids B 5, 4191 (1993)] is very convenient and efficient. It uses off-line generated LTE opacities and equation of states via an effective, radiation-dependent ionization temperature Tz. An overview of the model is given. The results are compared with an elaborate collisional radiative model based on superconfigurations. The agreements for average charge Z* and opacities are surprisingly good, even more so when the plasma is immersed in a radiation field. Some remaining discrepancy at low density is attributed to dielectronic recombination. Improvement appears possible, especially for emissivities, because the concept of ionization temperature seems to be validated.

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

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

Boero, Riccardo; Edwards, Brian Keith

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

Applying the relaxation model of interfacial heat transfer to calculate the liquid outflow with supercritical initial parameters

NASA Astrophysics Data System (ADS)

Alekseev, M. V.; Vozhakov, I. S.; Lezhnin, S. I.; Pribaturin, N. A.

2017-09-01

A comparative numerical simulation of the supercritical fluid outflow on the thermodynamic equilibrium and non-equilibrium relaxation models of phase transition for different times of relaxation has been performed. The model for the fixed relaxation time based on the experimentally determined radius of liquid droplets was compared with the model of dynamically changing relaxation time, calculated by the formula (7) and depending on local parameters. It is shown that the relaxation time varies significantly depending on the thermodynamic conditions of the two-phase medium in the course of outflowing. The application of the proposed model with dynamic relaxation time leads to qualitatively correct results. The model can be used for both vaporization and condensation processes. It is shown that the model can be improved on the basis of processing experimental data on the distribution of the droplet sizes formed during the breaking up of the liquid jet.

MINTEQA2

EPA Science Inventory

MINTEQA2 is a equilibrium speciation model that can be used to calculate the equilibrium composition of dilute aqueous solutions in the laboratory or in natural aqueous systems. The model is useful for calculating the equilibrium mass distribution among dissolved species, adsorb...

Optimal control strategy for a novel computer virus propagation model on scale-free networks

NASA Astrophysics Data System (ADS)

Zhang, Chunming; Huang, Haitao

2016-06-01

This paper aims to study the combined impact of reinstalling system and network topology on the spread of computer viruses over the Internet. Based on scale-free network, this paper proposes a novel computer viruses propagation model-SLBOSmodel. A systematic analysis of this new model shows that the virus-free equilibrium is globally asymptotically stable when its spreading threshold is less than one; nevertheless, it is proved that the viral equilibrium is permanent if the spreading threshold is greater than one. Then, the impacts of different model parameters on spreading threshold are analyzed. Next, an optimally controlled SLBOS epidemic model on complex networks is also studied. We prove that there is an optimal control existing for the control problem. Some numerical simulations are finally given to illustrate the main results.

An advanced process-based distributed model for the investigation of rainfall-induced landslides: The effect of process representation and boundary conditions

NASA Astrophysics Data System (ADS)

Anagnostopoulos, Grigorios G.; Fatichi, Simone; Burlando, Paolo

2015-09-01

Extreme rainfall events are the major driver of shallow landslide occurrences in mountainous and steep terrain regions around the world. Subsurface hydrology has a dominant role on the initiation of rainfall-induced shallow landslides, since changes in the soil water content affect significantly the soil shear strength. Rainfall infiltration produces an increase of soil water potential, which is followed by a rapid drop in apparent cohesion. Especially on steep slopes of shallow soils, this loss of shear strength can lead to failure even in unsaturated conditions before positive water pressures are developed. We present HYDROlisthisis, a process-based model, fully distributed in space with fine time resolution, in order to investigate the interactions between surface and subsurface hydrology and shallow landslides initiation. Fundamental elements of the approach are the dependence of shear strength on the three-dimensional (3-D) field of soil water potential, as well as the temporal evolution of soil water potential during the wetting and drying phases. Specifically, 3-D variably saturated flow conditions, including soil hydraulic hysteresis and preferential flow phenomena, are simulated for the subsurface flow, coupled with a surface runoff routine based on the kinematic wave approximation. The geotechnical component of the model is based on a multidimensional limit equilibrium analysis, which takes into account the basic principles of unsaturated soil mechanics. A series of numerical simulations were carried out with various boundary conditions and using different hydrological and geotechnical components. Boundary conditions in terms of distributed soil depth were generated using both empirical and process-based models. The effect of including preferential flow and soil hydraulic hysteresis was tested together with the replacement of the infinite slope assumption with the multidimensional limit equilibrium analysis. The results show that boundary conditions play a crucial role in the model performance and that the introduced hydrological (preferential flow and soil hydraulic hysteresis) and geotechnical components (multidimensional limit equilibrium analysis) significantly improve predictive capabilities in the presented case study.

Stepwise kinetic equilibrium models of quantitative polymerase chain reaction.

PubMed

Cobbs, Gary

2012-08-16

Numerous models for use in interpreting quantitative PCR (qPCR) data are present in recent literature. The most commonly used models assume the amplification in qPCR is exponential and fit an exponential model with a constant rate of increase to a select part of the curve. Kinetic theory may be used to model the annealing phase and does not assume constant efficiency of amplification. Mechanistic models describing the annealing phase with kinetic theory offer the most potential for accurate interpretation of qPCR data. Even so, they have not been thoroughly investigated and are rarely used for interpretation of qPCR data. New results for kinetic modeling of qPCR are presented. Two models are presented in which the efficiency of amplification is based on equilibrium solutions for the annealing phase of the qPCR process. Model 1 assumes annealing of complementary targets strands and annealing of target and primers are both reversible reactions and reach a dynamic equilibrium. Model 2 assumes all annealing reactions are nonreversible and equilibrium is static. Both models include the effect of primer concentration during the annealing phase. Analytic formulae are given for the equilibrium values of all single and double stranded molecules at the end of the annealing step. The equilibrium values are then used in a stepwise method to describe the whole qPCR process. Rate constants of kinetic models are the same for solutions that are identical except for possibly having different initial target concentrations. Analysis of qPCR curves from such solutions are thus analyzed by simultaneous non-linear curve fitting with the same rate constant values applying to all curves and each curve having a unique value for initial target concentration. The models were fit to two data sets for which the true initial target concentrations are known. Both models give better fit to observed qPCR data than other kinetic models present in the literature. They also give better estimates of initial target concentration. Model 1 was found to be slightly more robust than model 2 giving better estimates of initial target concentration when estimation of parameters was done for qPCR curves with very different initial target concentration. Both models may be used to estimate the initial absolute concentration of target sequence when a standard curve is not available. It is argued that the kinetic approach to modeling and interpreting quantitative PCR data has the potential to give more precise estimates of the true initial target concentrations than other methods currently used for analysis of qPCR data. The two models presented here give a unified model of the qPCR process in that they explain the shape of the qPCR curve for a wide variety of initial target concentrations.

Physics-based statistical learning approach to mesoscopic model selection.

PubMed

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

2015-11-01

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

Managing for forage and grazingland resilience to maintain enterprise resilience in the Northern Great Plains of the US

USDA-ARS?s Scientific Manuscript database

Maintaining grazingland and enterprise resilience under changing climatic and economic conditions requires novel, resilience based, management strategies. State and Transition models provide a solid foundation and framework for management of grazinglands using non-equilibrium dynamics. These models ...

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

PubMed

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 relaxation model, which can only be applied to molecules, the new model is applicable to atoms, molecules, ions, and their mixtures. Numerical examples and model validations are carried out with two gas mixtures using the maximum entropy linear model: one mixture consists of nitrogen molecules undergoing internal excitation and dissociation and the other consists of nitrogen atoms undergoing internal excitation and ionization. Results show that the original hundreds to thousands of microscopic equations can be reduced to two macroscopic equations with almost perfect agreement for the total number density and total internal energy using only one or two groups. We also obtain good prediction of the microscopic state populations using 5-10 groups in the macroscopic equations.

Non-equilibrium Microwave Plasma for Efficient High Temperature Chemistry.

PubMed

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.

Dynamic Processes of Conceptual Change: Analysis of Constructing Mental Models of Chemical Equilibrium.

ERIC Educational Resources Information Center

Chiu, Mei-Hung; Chou, Chin-Cheng; Liu, Chia-Ju

2002-01-01

Investigates students' mental models of chemical equilibrium using dynamic science assessments. Reports that students at various levels have misconceptions about chemical equilibrium. Involves 10th grade students (n=30) in the study doing a series of hands-on chemical experiments. Focuses on the process of constructing mental models, dynamic…

Quantitative thermodynamic predication of interactions between nucleic acid and non-nucleic acid species using Microsoft excel.

PubMed

Zou, Jiaqi; Li, Na

2013-09-01

Proper design of nucleic acid sequences is crucial for many applications. We have previously established a thermodynamics-based quantitative model to help design aptamer-based nucleic acid probes by predicting equilibrium concentrations of all interacting species. To facilitate customization of this thermodynamic model for different applications, here we present a generic and easy-to-use platform to implement the algorithm of the model with Microsoft(®) Excel formulas and VBA (Visual Basic for Applications) macros. Two Excel spreadsheets have been developed: one for the applications involving only nucleic acid species, the other for the applications involving both nucleic acid and non-nucleic acid species. The spreadsheets take the nucleic acid sequences and the initial concentrations of all species as input, guide the user to retrieve the necessary thermodynamic constants, and finally calculate equilibrium concentrations for all species in various bound and unbound conformations. The validity of both spreadsheets has been verified by comparing the modeling results with the experimental results on nucleic acid sequences reported in the literature. This Excel-based platform described here will allow biomedical researchers to rationalize the sequence design of nucleic acid probes using the thermodynamics-based modeling even without relevant theoretical and computational skills. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

A Viscoelastic Constitutive Model Can Accurately Represent Entire Creep Indentation Tests of Human Patella Cartilage

PubMed Central

Pal, Saikat; Lindsey, Derek P.; Besier, Thor F.; Beaupre, Gary S.

2013-01-01

Cartilage material properties provide important insights into joint health, and cartilage material models are used in whole-joint finite element models. Although the biphasic model representing experimental creep indentation tests is commonly used to characterize cartilage, cartilage short-term response to loading is generally not characterized using the biphasic model. The purpose of this study was to determine the short-term and equilibrium material properties of human patella cartilage using a viscoelastic model representation of creep indentation tests. We performed 24 experimental creep indentation tests from 14 human patellar specimens ranging in age from 20 to 90 years (median age 61 years). We used a finite element model to reproduce the experimental tests and determined cartilage material properties from viscoelastic and biphasic representations of cartilage. The viscoelastic model consistently provided excellent representation of the short-term and equilibrium creep displacements. We determined initial elastic modulus, equilibrium elastic modulus, and equilibrium Poisson’s ratio using the viscoelastic model. The viscoelastic model can represent the short-term and equilibrium response of cartilage and may easily be implemented in whole-joint finite element models. PMID:23027200

Removal Rate of Organic Matter Using Natural Cellulose via Adsorption Isotherm and Kinetic Studies.

PubMed

Din, Mohd Fadhil Md; Ponraj, Mohanadoss; Low, Wen-Pei; Fulazzaky, Mohamad Ali; Iwao, Kenzo; Songip, Ahmad Rahman; Chelliapan, Shreeshivadasan; Ismail, Zulhilmi; Jamal, Mohamad Hidayat

2016-02-01

In this study, the removal of natural organic matter (NOM) using coconut fiber (CF) and palm oil fiber (POF) was investigated. Preliminary analysis was performed using a jar test for the selection of optimal medium before the fabricated column model experiment. The equilibrium studies on isotherms and kinetic models for NOM adsorption were analyzed using linearized correlation coefficient. Results showed that the equilibrium data were fitted to Langmuir isotherm model for both CF and POF. The most suitable adsorption model was the pseudo-first-order kinetic model for POF and pseudo-second-order kinetic model for CF. The adsorption capacities achieved by the CF and POF were 15.67 and 30.8 mg/g respectively. Based on this investigation, it can be concluded that the POF is the most suitable material for the removal of NOM in semi polluted river water.

Solvable Family of Driven-Dissipative Many-Body Systems.

PubMed

Foss-Feig, Michael; Young, Jeremy T; Albert, Victor V; Gorshkov, Alexey V; Maghrebi, Mohammad F

2017-11-10

Exactly solvable models have played an important role in establishing the sophisticated modern understanding of equilibrium many-body physics. Conversely, the relative scarcity of solutions for nonequilibrium models greatly limits our understanding of systems away from thermal equilibrium. We study a family of nonequilibrium models, some of which can be viewed as dissipative analogues of the transverse-field Ising model, in that an effectively classical Hamiltonian is frustrated by dissipative processes that drive the system toward states that do not commute with the Hamiltonian. Surprisingly, a broad and experimentally relevant subset of these models can be solved efficiently. We leverage these solutions to compute the effects of decoherence on a canonical trapped-ion-based quantum computation architecture, and to prove a no-go theorem on steady-state phase transitions in a many-body model that can be realized naturally with Rydberg atoms or trapped ions.

Solvable Family of Driven-Dissipative Many-Body Systems

NASA Astrophysics Data System (ADS)

Foss-Feig, Michael; Young, Jeremy T.; Albert, Victor V.; Gorshkov, Alexey V.; Maghrebi, Mohammad F.

2017-11-01

Exactly solvable models have played an important role in establishing the sophisticated modern understanding of equilibrium many-body physics. Conversely, the relative scarcity of solutions for nonequilibrium models greatly limits our understanding of systems away from thermal equilibrium. We study a family of nonequilibrium models, some of which can be viewed as dissipative analogues of the transverse-field Ising model, in that an effectively classical Hamiltonian is frustrated by dissipative processes that drive the system toward states that do not commute with the Hamiltonian. Surprisingly, a broad and experimentally relevant subset of these models can be solved efficiently. We leverage these solutions to compute the effects of decoherence on a canonical trapped-ion-based quantum computation architecture, and to prove a no-go theorem on steady-state phase transitions in a many-body model that can be realized naturally with Rydberg atoms or trapped ions.

Application of a single model to study the adsorption equilibrium of prednisolone on six carbonaceous materials.

PubMed

Valenzuela-Calahorro, C; Cuerda-Correa, E; Navarrete-Guijosa, A; Gonzalez-Pradas, E

2002-06-01

The knowledge of sorption processes of nonelectrolytes in solution by solid adsorbents implies the study of kinetics, equilibrium, and thermodynamic functions. However, quite frequently the equilibrium isotherms are studied by comparing them with those corresponding to the Giles et al. classification (1); these isotherms are also analyzed by fitting them to equations based on thermodynamic or kinetic criteria, and even to empirical equations. Nevertheless, information obtained is more coherent and satisfactory if the adsorption isotherms are fitted by using an equation describing the equilibrium isotherms according to the kinetic laws. These mentioned laws would determine each one of the unitary processes (one or more) which condition the global process. In this paper, an adsorption process of prednisolone in solution by six carbonaceous materials is explained according to a previously proposed single model, which allows to establish a kinetic law which fits satisfactorily most of C vs t isotherms (2). According to the above-mentioned kinetic law, equations describing sorption equilibrium processes have been deducted, and experimental data points have been fitted to these equations; such a fitting yields to different values of adsorption capacity and kinetic equilibrium constants for the different processes at several temperatures. However, in spite of their practical interest, these constants have no thermodynamic signification. Thus, the thermodynamic equilibrium constant (K) has been calculated by using a modified expression of the Gaines et al. equation (3). Global average values of the thermodynamic functions have also been calculated from the K values. Information related to variations of DeltaH and DeltaS with the surface coverage fraction was obtained by using the corresponding Clausius-Clapeyron equations.

Spin-Up and Tuning of the Global Carbon Cycle Model Inside the GISS ModelE2 GCM

NASA Technical Reports Server (NTRS)

Aleinov, Igor; Kiang, Nancy Y.; Romanou, Anastasia

2015-01-01

Planetary carbon cycle involves multiple phenomena, acting at variety of temporal and spacial scales. The typical times range from minutes for leaf stomata physiology to centuries for passive soil carbon pools and deep ocean layers. So, finding a satisfactory equilibrium state becomes a challenging and computationally expensive task. Here we present the spin-up processes for different configurations of the GISS Carbon Cycle model from the model forced with MODIS observed Leaf Area Index (LAI) and prescribed ocean to the prognostic LAI and to the model fully coupled to the dynamic ocean and ocean biology. We investigate the time it takes the model to reach the equilibrium and discuss the ways to speed up this process. NASA Goddard Institute for Space Studies General Circulation Model (GISS ModelE2) is currently equipped with all major algorithms necessary for the simulation of the Global Carbon Cycle. The terrestrial part is presented by Ent Terrestrial Biosphere Model (Ent TBM), which includes leaf biophysics, prognostic phenology and soil biogeochemistry module (based on Carnegie-Ames-Stanford model). The ocean part is based on the NASA Ocean Biogeochemistry Model (NOBM). The transport of atmospheric CO2 is performed by the atmospheric part of ModelE2, which employs quadratic upstream algorithm for this purpose.

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

ERIC Educational Resources Information Center

Nyasulu, Frazier; McMills, Lauren; Barlag, Rebecca

2013-01-01

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

The equilibrium point hypothesis and its application to speech motor control.

PubMed

Perrier, P; Ostry, D J; Laboissière, R

1996-04-01

In this paper, we address a number of issues in speech research in the context of the equilibrium point hypothesis of motor control. The hypothesis suggests that movements arise from shifts in the equilibrium position of the limb or the speech articulator. The equilibrium is a consequence of the interaction of central neural commands, reflex mechanisms, muscle properties, and external loads, but it is under the control of central neural commands. These commands act to shift the equilibrium via centrally specified signals acting at the level of the motoneurone (MN) pool. In the context of a model of sagittal plane jaw and hyoid motion based on the lambda version of the equilibrium point hypothesis, we consider the implications of this hypothesis for the notion of articulatory targets. We suggest that simple linear control signals may underlie smooth articulatory trajectories. We explore as well the phenomenon of intraarticulator coarticulation in jaw movement. We suggest that even when no account is taken of upcoming context, that apparent anticipatory changes in movement amplitude and duration may arise due to dynamics. We also present a number of simulations that show in different ways how variability in measured kinematics can arise in spite of constant magnitude speech control signals.

Modeling and simulation of protein elution in linear pH and salt gradients on weak, strong and mixed cation exchange resins applying an extended Donnan ion exchange model.

PubMed

Wittkopp, Felix; Peeck, Lars; Hafner, Mathias; Frech, Christian

2018-04-13

Process development and characterization based on mathematic modeling provides several advantages and has been applied more frequently over the last few years. In this work, a Donnan equilibrium ion exchange (DIX) model is applied for modelling and simulation of ion exchange chromatography of a monoclonal antibody in linear chromatography. Four different cation exchange resin prototypes consisting of weak, strong and mixed ligands are characterized using pH and salt gradient elution experiments applying the extended DIX model. The modelling results are compared with the results using a classic stoichiometric displacement model. The Donnan equilibrium model is able to describe all four prototype resins while the stoichiometric displacement model fails for the weak and mixed weak/strong ligands. Finally, in silico chromatogram simulations of pH and pH/salt dual gradients are performed to verify the results and to show the consistency of the developed model. Copyright © 2018 Elsevier B.V. All rights reserved.

Evaluating non-equilibrium solute transport in small soil columns

NASA Astrophysics Data System (ADS)

Kamra, S. K.; Lennartz, B.; Van Genuchten, M. Th; Widmoser, P.

2001-04-01

Displacement studies on leaching of bromide and two pesticides (atrazine and isoproturon) were conducted under unsaturated steady state flow conditions in 24 small undisturbed soil columns (5.7 cm in diameter and 10 cm long) each collected from two sites differing in soil structure and organic carbon content in North Germany. There were large and irregular variabilities in the characteristics of both soils, as well as in the shapes of breakthrough curves (BTCs) of different columns, including some with early breakthrough and increased tailing, qualitatively indicating the presence of preferential flow. It was estimated that one preferential flow column (PFC) at site A, and four at site B, contributed, respectively to 11% and 58% of the accumulated leached fraction and to more than 80% of the maximum observed standard deviation (SD) in the field-scale concentration and mass flux of pesticides at two sites. The bromide BTCs of two sites were analyzed with the equilibrium convection-dispersion equation (CDE) and a non-equilibrium two-region/mobile-immobile model. Transport parameters of these models for individual BTCs were determined using a curve fitting program, CXTFIT, and by the time moment method. For the CDE based equilibrium model, the mean values of retardation factor, R, considered separately for all columns, PFCs or non-preferential flow columns (NPFCs) were comparable for the two methods; significant differences were observed in the values of dispersion coefficients of two sites using the two estimation methods. It was inferred from the estimated parameters of non-equilibrium model that 5-12% of water at site A, and 12% at site B, was immobile during displacement in NPFCs. The corresponding values for PFCs of two sites were much larger, ranging from 25% to 51% by CXTFIT and from 24% to 72% by the moment method, suggesting the role of certain mechanisms other than immobile water in higher degrees of non-equilibrium in these columns. Peclet numbers in PFCs of both sites were consistently smaller than five, indicating the inadequacy of the non-equilibrium model to incorporate the effect of all forms of non-equilibrium in PFCs. Overall, the BTCs of individual NPFCs, PFCs and of field average concentration at the two sites were better reproduced with parameters obtained from CXTFIT than by the moment method. The moment method failed to capture the peak concentrations in PFCs, but tended to describe the desorption and tail branches of BTCs better than the curve fitting approach.

Equilibrium of Global Amphibian Species Distributions with Climate

PubMed Central

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

2012-01-01

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

Speciation and equilibrium relations of soluble aluminum in a headwater stream at base flow and during rain events

USGS Publications Warehouse

Burns, Douglas A.

1989-01-01

In a small watershed in the Shenandoah National Park, Virginia, the short-term dynamics of soluble aluminum in stream water sampled during rain events differed significantly from stream water sampled during base flow conditions. Three fractions of dissolved aluminum were measured. The inorganic monomeric fraction made up approximately two thirds of the total reactive aluminum at base flow, followed by the acid-soluble and organic monomeric fractions, respectively. Equilibrium modeling showed that hydroxide complexes were the most abundant form of inorganic monomeric aluminum followed by fluoride, free aluminum ion, and sulfate. The activity of inorganic monomeric aluminum at base flow appears to be in equilibrium with an Al(OH)3 phase with solubility intermediate between microcrystalline gibbsite and natural gibbsite. During two rain events, the concentration of all three aluminum fractions increased significantly. Available chemical evidence indicates that acidic soil water was the primary source of dissolved aluminum. As flow increased, the Al(OH)3 saturation index in the stream water increased significantly. The primary cause of the transient increase in the Al(OH)3 saturation index appears to have been the neutralization of excess H+ added by soil water through reaction with stream water HCO3− at a more rapid rate than excess inorganic monomeric aluminum could be removed from solution by hydroxide mineral precipitation. A soil water/stream water mixing model was developed based on measured changes of stream water alkalinity, silica concentration, and charge imbalance during the rain events. Model results indicate that a small amount of soil water (3–11%) was present in the stream at peak stage.

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

NASA Astrophysics Data System (ADS)

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

2016-07-01

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

A molecular model of proteoglycan-associated electrostatic forces in cartilage mechanics.

PubMed

Buschmann, M D; Grodzinsky, A J

1995-05-01

Measured values of the swelling pressure of charged proteoglycans (PG) in solution (Williams RPW, and Comper WD; Biophysical Chemistry 36:223, 1990) and the ionic strength dependence of the equilibrium modulus of PG-rich articular cartilage (Eisenberg SR, and Grodzinsky AJ; J Orthop Res 3: 148, 1985) are compared to the predictions of two models. Each model is a representation of electrostatic forces arising from charge present on spatially fixed macromolecules and spatially mobile micro-ions. The first is a macroscopic continuum model based on Donnan equilibrium that includes no molecular-level structure and assumes that the electrical potential is spatially invariant within the polyelectrolyte medium (i.e. zero electric field). The second model is based on a microstructural, molecular-level solution of the Poisson-Boltzmann (PB) equation within a unit cell containing a charged glycosaminoglycan (GAG) molecule and its surrounding atmosphere of mobile ions. This latter approach accounts for the space-varying electrical potential and electrical field between the GAG constituents of the PG. In computations involving no adjustable parameters, the PB-cell model agrees with the measured pressure of PG solutions to within experimental error (10%), whereas the ideal Donnan model overestimates the pressure by up to 3-fold. In computations involving one adjustable parameter for each model, the PB-cell model predicts the ionic strength dependence of the equilibrium modulus of articular cartilage. Near physiological ionic strength, the Donnan model overpredicts the modulus data by 2-fold, but the two models coincide for low ionic strengths (C0 < 0.025M) where the spatially invariant Donnan potential is a closer approximation to the PB potential distribution. The PB-cell model result indicates that electrostatic forces between adjacent GAGs predominate in determining the swelling pressure of PG in the concentration range found in articular cartilage (20-80 mg/ml). The PB-cell model is also consistent with data (Eisenberg and Grodzinsky, 1985, Lai WM, Hou JS, and Mow VC; J Biomech Eng 113: 245, 1991) showing that these electrostatic forces account for approximately 1/2 (290kPa) the equilibrium modulus of cartilage at physiological ionic strength while absolute swelling pressures may be as low as approximately 25-100kPa. This important property of electrostatic repulsion between GAGs that are highly charged but spaced a few Debye lengths apart allows cartilage to resist compression (high modulus) without generating excessive intratissue swelling pressures.

Wall ablation of heated compound-materials into non-equilibrium discharge plasmas

NASA Astrophysics Data System (ADS)

Wang, Weizong; Kong, Linghan; Geng, Jinyue; Wei, Fuzhi; Xia, Guangqing

2017-02-01

The discharge properties of the plasma bulk flow near the surface of heated compound-materials strongly affects the kinetic layer parameters modeled and manifested in the Knudsen layer. This paper extends the widely used two-layer kinetic ablation model to the ablation controlled non-equilibrium discharge due to the fact that the local thermodynamic equilibrium (LTE) approximation is often violated as a result of the interaction between the plasma and solid walls. Modifications to the governing set of equations, to account for this effect, are derived and presented by assuming that the temperature of the electrons deviates from that of the heavy particles. The ablation characteristics of one typical material, polytetrafluoroethylene (PTFE) are calculated with this improved model. The internal degrees of freedom as well as the average particle mass and specific heat ratio of the polyatomic vapor, which strongly depends on the temperature, pressure and plasma non-equilibrium degree and plays a crucial role in the accurate determination of the ablation behavior by this model, are also taken into account. Our assessment showed the significance of including such modifications related to the non-equilibrium effect in the study of vaporization of heated compound materials in ablation controlled arcs. Additionally, a two-temperature magneto-hydrodynamic (MHD) model accounting for the thermal non-equilibrium occurring near the wall surface is developed and applied into an ablation-dominated discharge for an electro-thermal chemical launch device. Special attention is paid to the interaction between the non-equilibrium plasma and the solid propellant surface. Both the mass exchange process caused by the wall ablation and plasma species deposition as well as the associated momentum and energy exchange processes are taken into account. A detailed comparison of the results of the non-equilibrium model with those of an equilibrium model is presented. The non-equilibrium results show a non-equilibrium region near the plasma-wall interaction region and this indicates the need for the consideration of the influence of the possible departure from LTE in the plasma bulk on the determination of ablation rate.

Kinetics of heavy metal adsorption and desorption in soil: Developing a unified model based on chemical speciation

NASA Astrophysics Data System (ADS)

Peng, Lanfang; Liu, Paiyu; Feng, Xionghan; Wang, Zimeng; Cheng, Tao; Liang, Yuzhen; Lin, Zhang; Shi, Zhenqing

2018-03-01

Predicting the kinetics of heavy metal adsorption and desorption in soil requires consideration of multiple heterogeneous soil binding sites and variations of reaction chemistry conditions. Although chemical speciation models have been developed for predicting the equilibrium of metal adsorption on soil organic matter (SOM) and important mineral phases (e.g. Fe and Al (hydr)oxides), there is still a lack of modeling tools for predicting the kinetics of metal adsorption and desorption reactions in soil. In this study, we developed a unified model for the kinetics of heavy metal adsorption and desorption in soil based on the equilibrium models WHAM 7 and CD-MUSIC, which specifically consider metal kinetic reactions with multiple binding sites of SOM and soil minerals simultaneously. For each specific binding site, metal adsorption and desorption rate coefficients were constrained by the local equilibrium partition coefficients predicted by WHAM 7 or CD-MUSIC, and, for each metal, the desorption rate coefficients of various binding sites were constrained by their metal binding constants with those sites. The model had only one fitting parameter for each soil binding phase, and all other parameters were derived from WHAM 7 and CD-MUSIC. A stirred-flow method was used to study the kinetics of Cd, Cu, Ni, Pb, and Zn adsorption and desorption in multiple soils under various pH and metal concentrations, and the model successfully reproduced most of the kinetic data. We quantitatively elucidated the significance of different soil components and important soil binding sites during the adsorption and desorption kinetic processes. Our model has provided a theoretical framework to predict metal adsorption and desorption kinetics, which can be further used to predict the dynamic behavior of heavy metals in soil under various natural conditions by coupling other important soil processes.

The Grell-Freitas Convective Parameterization: Recent Developments and Applications Within the NASA GEOS Global Model

NASA Astrophysics Data System (ADS)

Freitas, S.; Grell, G. A.; Molod, A.

2017-12-01

We implemented and began to evaluate an alternative convection parameterization for the NASA Goddard Earth Observing System (GEOS) global model. The parameterization (Grell and Freitas, 2014) is based on the mass flux approach with several closures, for equilibrium and non-equilibrium convection, and includes scale and aerosol awareness functionalities. Scale dependence for deep convection is implemented either through using the method described by Arakawa et al (2011), or through lateral spreading of the subsidence terms. Aerosol effects are included though the dependence of autoconversion and evaporation on the CCN number concentration.Recently, the scheme has been extended to a tri-modal spectral size approach to simulate the transition from shallow, congestus, and deep convection regimes. In addition, the inclusion of a new closure for non-equilibrium convection resulted in a substantial gain of realism in model simulation of the diurnal cycle of convection over the land. Also, a beta-pdf is employed now to represent the normalized mass flux profile. This opens up an additional venue to apply stochasticism in the scheme.

Autonomous oscillation in supramolecular assemblies: Role of free energy landscape and fluctuations

NASA Astrophysics Data System (ADS)

Sereda, Yuriy V.; Ortoleva, Peter J.

2015-11-01

Molecular dynamics studies demonstrated that a supramolecular assembly can express autonomous structural oscillations about equilibrium. It is demonstrated here that for nanosystems such oscillations can result from the interplay of free energy landscape and structural fluctuations. Furthermore, these oscillations have intermittent character, reflecting the conflict between a tendency to oscillate due to features in the free energy landscape, and the Second Law's repression of perpetual oscillation in an isothermal, equilibrium system. The demonstration system is a T = 1 icosahedral structure constituted of 12 protein pentamers in contact with a bath at fixed temperature. The oscillations are explained in terms of a Langevin model accounting for interactions among neighboring pentamers. The model is based on a postulated free energy landscape in the 24-dimensional space of variables describing the centrifugal and rotational motion of each pentamer. The model includes features such as basins of attraction and low free energy corridors. When the system is driven slightly out of equilibrium, the oscillations are transformed into a limit cycle, as expressed in terms of power spectrum narrowing.

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

PubMed Central

Chai, Caichun; Jiang, Jifa

2011-01-01

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

Quantifying differences in the impact of variable chemistry on equilibrium uranium(VI) adsorption properties of aquifer sediments

USGS Publications Warehouse

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

2011-01-01

Uranium adsorption-desorption on sediment samples collected from the Hanford 300-Area, Richland, WA varied extensively over a range of field-relevant chemical conditions, complicating assessment of possible differences in equilibrium adsorption properties. Adsorption equilibrium was achieved in 500-1000 h although dissolved uranium concentrations increased over thousands of hours owing to changes in aqueous chemical composition driven by sediment-water reactions. A nonelectrostatic surface complexation reaction, >SOH + UO22+ + 2CO32- = >SOUO2(CO3HCO3)2-, provided the best fit to experimental data for each sediment sample resulting in a range of conditional equilibrium constants (logKc) from 21.49 to 21.76. Potential differences in uranium adsorption properties could be assessed in plots based on the generalized mass-action expressions yielding linear trends displaced vertically by differences in logKc values. Using this approach, logKc values for seven sediment samples were not significantly different. However, a significant difference in adsorption properties between one sediment sample and the fines (Kc uncertainty were improved by capturing all data points within experimental errors. The mass-action expression plots demonstrate that applying models outside the range of conditions used in model calibration greatly increases potential errors.

(Magneto)caloric refrigeration: Is there light at the end of the tunnel?

DOE PAGES

Pecharsky, Vitalij K.; Cui, Jun; Johnson, Duane D.

2016-07-11

Here, caloric cooling and heat pumping rely on reversible thermal effects triggered in solids by magnetic, electric or stress fields. In the recent past, there have been several successful demonstrations of using first-order phase transition materials in laboratory cooling devices based on both the giant magnetocaloric and elastocaloric effects. All such materials exhibit non-equilibrium behaviours when driven through phase transformations by corresponding fields. Common wisdom is that non-equilibrium states should be avoided; yet, as we show using a model material exhibiting a giant magnetocaloric effect, non-equilibrium phase-separated states offer a unique opportunity to achieve uncommonly large caloric effects by verymore » small perturbations of the driving field(s).« less

(Magneto)caloric refrigeration: Is there light at the end of the tunnel?

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

Pecharsky, Vitalij K.; Cui, Jun; Johnson, Duane D.

Here, caloric cooling and heat pumping rely on reversible thermal effects triggered in solids by magnetic, electric or stress fields. In the recent past, there have been several successful demonstrations of using first-order phase transition materials in laboratory cooling devices based on both the giant magnetocaloric and elastocaloric effects. All such materials exhibit non-equilibrium behaviours when driven through phase transformations by corresponding fields. Common wisdom is that non-equilibrium states should be avoided; yet, as we show using a model material exhibiting a giant magnetocaloric effect, non-equilibrium phase-separated states offer a unique opportunity to achieve uncommonly large caloric effects by verymore » small perturbations of the driving field(s).« less

Sorptive capacity of membrane lipids, storage lipids, and proteins: a preliminary study of partitioning of organochlorines in lean fish from a PCB-contaminated freshwater lake.

PubMed

Mäenpää, Kimmo; Leppänen, Matti T; Figueiredo, Kaisa; Tigistu-Sahle, Feven; Käkelä, Reijo

2015-01-01

Knowledge on the internal distribution of halogenated organic chemicals (HOCs) would improve our understanding of dose-effect relationships and subsequently improve risk assessment of contaminated sites. Herein, we determine the concentrations of HOCs based on equilibrium partitioning in storage lipids, membrane lipids, and proteins in field-contaminated fish using equilibrium sampling devices. The study shows the importance of protein as a sorptive phase in lean fish. Our results provide a basis for using species-specific equilibrium partitioning coefficients between sorptive tissues and fish internal water as a substitute for K(ow) in, for example, upgrading models that simulate food-chain accumulation of the chemical.

Models of supply function equilibrium with applications to the electricity industry

NASA Astrophysics Data System (ADS)

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.

The Potsdam Parallel Ice Sheet Model (PISM-PIK) - Part 2: Dynamic equilibrium simulation of the Antarctic ice sheet

NASA Astrophysics Data System (ADS)

Martin, M. A.; Winkelmann, R.; Haseloff, M.; Albrecht, T.; Bueler, E.; Khroulev, C.; Levermann, A.

2011-09-01

We present a dynamic equilibrium simulation of the ice sheet-shelf system on Antarctica with the Potsdam Parallel Ice Sheet Model (PISM-PIK). The simulation is initialized with present-day conditions for bed topography and ice thickness and then run to steady state with constant present-day surface mass balance. Surface temperature and sub-shelf basal melt distribution are parameterized. Grounding lines and calving fronts are free to evolve, and their modeled equilibrium state is compared to observational data. A physically-motivated calving law based on horizontal spreading rates allows for realistic calving fronts for various types of shelves. Steady-state dynamics including surface velocity and ice flux are analyzed for whole Antarctica and the Ronne-Filchner and Ross ice shelf areas in particular. The results show that the different flow regimes in sheet and shelves, and the transition zone between them, are captured reasonably well, supporting the approach of superposition of SIA and SSA for the representation of fast motion of grounded ice. This approach also leads to a natural emergence of sliding-dominated flow in stream-like features in this new 3-D marine ice sheet model.

Use of the augmented Young-Laplace equation to model equilibrium and evaporating extended menisci

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

DasGupta, S.; Schonberg, J.A.; Kim, I.Y.

1993-05-01

The generic importance of fluid flow and change-of-phase heat transfer in the contact line region of an extended meniscus has led to theoretical and experimental research on the details of these transport processes. Numerical solutions of equilibrium and nonequilibrium models based on the augmented Young-Laplace equation were successfully used to evaluate experimental data for an extended meniscus. The data for the equilibrium and nonequilibrium meniscus profiles were obtained optically using ellipsometry and image processing interferometry. A Taylor series expansion of the fourth-order nonlinear transport model was used to obtain the extremely sensitive initial conditions at the interline. The solid-liquid-vapor Hamakermore » constants for the systems were obtained from the experimental data. The consistency of the data was demonstrated by using the combining rules to calculate the unknown value of the Hamaker constant for the experimental substrate. The sensitivity of the meniscus profile to small changes in the environment was demonstrated. Both temperature and intermolecular forces need to be included in modeling transport processes in the contact line region because the chemical potential is a function of both temperature and pressure.« less

Coupling discrete and continuum concentration particle models for multiscale and hybrid molecular-continuum simulations

DOE PAGES

Petsev, Nikolai Dimitrov; Leal, L. Gary; Shell, M. Scott

2017-12-21

Hybrid molecular-continuum simulation techniques afford a number of advantages for problems in the rapidly burgeoning area of nanoscale engineering and technology, though they are typically quite complex to implement and limited to single-component fluid systems. We describe an approach for modeling multicomponent hydrodynamic problems spanning multiple length scales when using particle-based descriptions for both the finely-resolved (e.g. molecular dynamics) and coarse-grained (e.g. continuum) subregions within an overall simulation domain. This technique is based on the multiscale methodology previously developed for mesoscale binary fluids [N. D. Petsev, L. G. Leal, and M. S. Shell, J. Chem. Phys. 144, 84115 (2016)], simulatedmore » using a particle-based continuum method known as smoothed dissipative particle dynamics (SDPD). An important application of this approach is the ability to perform coupled molecular dynamics (MD) and continuum modeling of molecularly miscible binary mixtures. In order to validate this technique, we investigate multicomponent hybrid MD-continuum simulations at equilibrium, as well as non-equilibrium cases featuring concentration gradients.« less

Coupling discrete and continuum concentration particle models for multiscale and hybrid molecular-continuum simulations

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

Petsev, Nikolai Dimitrov; Leal, L. Gary; Shell, M. Scott

Hybrid molecular-continuum simulation techniques afford a number of advantages for problems in the rapidly burgeoning area of nanoscale engineering and technology, though they are typically quite complex to implement and limited to single-component fluid systems. We describe an approach for modeling multicomponent hydrodynamic problems spanning multiple length scales when using particle-based descriptions for both the finely-resolved (e.g. molecular dynamics) and coarse-grained (e.g. continuum) subregions within an overall simulation domain. This technique is based on the multiscale methodology previously developed for mesoscale binary fluids [N. D. Petsev, L. G. Leal, and M. S. Shell, J. Chem. Phys. 144, 84115 (2016)], simulatedmore » using a particle-based continuum method known as smoothed dissipative particle dynamics (SDPD). An important application of this approach is the ability to perform coupled molecular dynamics (MD) and continuum modeling of molecularly miscible binary mixtures. In order to validate this technique, we investigate multicomponent hybrid MD-continuum simulations at equilibrium, as well as non-equilibrium cases featuring concentration gradients.« less

Path-space variational inference for non-equilibrium coarse-grained systems

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

Harmandaris, Vagelis, E-mail: harman@uoc.gr; Institute of Applied and Computational Mathematics; Kalligiannaki, Evangelia, E-mail: ekalligian@tem.uoc.gr

In this paper we discuss information-theoretic tools for obtaining optimized coarse-grained molecular models for both equilibrium and non-equilibrium molecular simulations. The latter are ubiquitous in physicochemical and biological applications, where they are typically associated with coupling mechanisms, multi-physics and/or boundary conditions. In general the non-equilibrium steady states are not known explicitly as they do not necessarily have a Gibbs structure. The presented approach can compare microscopic behavior of molecular systems to parametric and non-parametric coarse-grained models using the relative entropy between distributions on the path space and setting up a corresponding path-space variational inference problem. The methods can become entirelymore » data-driven when the microscopic dynamics are replaced with corresponding correlated data in the form of time series. Furthermore, we present connections and generalizations of force matching methods in coarse-graining with path-space information methods. We demonstrate the enhanced transferability of information-based parameterizations to different observables, at a specific thermodynamic point, due to information inequalities. We discuss methodological connections between information-based coarse-graining of molecular systems and variational inference methods primarily developed in the machine learning community. However, we note that the work presented here addresses variational inference for correlated time series due to the focus on dynamics. The applicability of the proposed methods is demonstrated on high-dimensional stochastic processes given by overdamped and driven Langevin dynamics of interacting particles.« less

Spreading of a pendant liquid drop underneath a textured substrate

NASA Astrophysics Data System (ADS)

Mistry, Aashutosh; Muralidhar, K.

2018-04-01

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

Equilibrium points, stability and numerical solutions of fractional-order predator-prey and rabies models

NASA Astrophysics Data System (ADS)

Ahmed, E.; El-Sayed, A. M. A.; El-Saka, H. A. A.

2007-01-01

In this paper we are concerned with the fractional-order predator-prey model and the fractional-order rabies model. Existence and uniqueness of solutions are proved. The stability of equilibrium points are studied. Numerical solutions of these models are given. An example is given where the equilibrium point is a centre for the integer order system but locally asymptotically stable for its fractional-order counterpart.

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

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

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

PubMed

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

2018-02-07

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

Magnetospheric equilibrium configurations and slow adiabatic convection

NASA Technical Reports Server (NTRS)

Voigt, Gerd-Hannes

1986-01-01

This review paper demonstrates how the magnetohydrostatic equilibrium (MHE) theory can be used to describe the large-scale magnetic field configuration of the magnetosphere and its time evolution under the influence of magnetospheric convection. The equilibrium problem is reviewed, and levels of B-field modelling are examined for vacuum models, quasi-static equilibrium models, and MHD models. Results from two-dimensional MHE theory as they apply to the Grad-Shafranov equation, linear equilibria, the asymptotic theory, magnetospheric convection and the substorm mechanism, and plasma anisotropies are addressed. Results from three-dimensional MHE theory are considered as they apply to an intermediate analytical magnetospheric model, magnetotail configurations, and magnetopause boundary conditions and the influence of the IMF.

Examples of equilibrium and non-equilibrium behavior in evolutionary systems

NASA Astrophysics Data System (ADS)

Soulier, Arne

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

Entropy in universes evolving from initial to final de Sitter eras

NASA Astrophysics Data System (ADS)

Mimoso, José P.; Pavón, Diego

2014-05-01

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

MAGNETAR GIANT FLARES-FLUX ROPE ERUPTIONS IN MULTIPOLAR MAGNETOSPHERIC MAGNETIC FIELDS

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

Yu Cong, E-mail: cyu@ynao.ac.cn

2012-09-20

We address a primary question regarding the physical mechanism that triggers the energy release and initiates the onset of eruptions in the magnetar magnetosphere. Self-consistent stationary, axisymmetric models of the magnetosphere are constructed based on force-free magnetic field configurations that contain a helically twisted force-free flux rope. Depending on the surface magnetic field polarity, there exist two kinds of magnetic field configurations, inverse and normal. For these two kinds of configurations, variations of the flux rope equilibrium height in response to gradual surface physical processes, such as flux injections and crust motions, are carefully examined. We find that equilibrium curvesmore » contain two branches: one represents a stable equilibrium branch, and the other an unstable equilibrium branch. As a result, the evolution of the system shows a catastrophic behavior: when the magnetar surface magnetic field evolves slowly, the height of the flux rope would gradually reach a critical value beyond which stable equilibriums can no longer be maintained. Subsequently, the flux rope would lose equilibrium and the gradual quasi-static evolution of the magnetosphere will be replaced by a fast dynamical evolution. In addition to flux injections, the relative motion of active regions would give rise to the catastrophic behavior and lead to magnetic eruptions as well. We propose that a gradual process could lead to a sudden release of magnetosphere energy on a very short dynamical timescale, without being initiated by a sudden fracture in the crust of the magnetar. Some implications of our model are also discussed.« less

A thermochemical model of radiation damage and annealing applied to GaAs solar cells

NASA Technical Reports Server (NTRS)

Conway, E. J.; Walker, G. H.; Heinbockel, J. H.

1981-01-01

Calculations of the equilibrium conditions for continuous radiation damage and thermal annealing are reported. The calculations are based on a thermochemical model developed to analyze the incorporation of point imperfections in GaAs, and modified by introducing the radiation to produce native lattice defects rather than high-temperature and arsenic atmospheric pressure. The concentration of a set of defects, including vacancies, divacancies, and impurity vacancy complexes, are calculated as a function of temperature. Minority carrier lifetimes, short circuit current, and efficiency are deduced for a range of equilibrium temperatures. The results indicate that GaAs solar cells could have a mission life which is not greatly limited by radiation damage.

The application of inverse Broyden's algorithm for modeling of crack growth in iron crystals.

PubMed

Telichev, Igor; Vinogradov, Oleg

2011-07-01

In the present paper we demonstrate the use of inverse Broyden's algorithm (IBA) in the simulation of fracture in single iron crystals. The iron crystal structure is treated as a truss system, while the forces between the atoms situated at the nodes are defined by modified Morse inter-atomic potentials. The evolution of lattice structure is interpreted as a sequence of equilibrium states corresponding to the history of applied load/deformation, where each equilibrium state is found using an iterative procedure based on IBA. The results presented demonstrate the success of applying the IBA technique for modeling the mechanisms of elastic, plastic and fracture behavior of single iron crystals.

Kinetics of polyelectrolyte adsorption

NASA Astrophysics Data System (ADS)

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

1997-09-01

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

Particle orbits in two-dimensional equilibrium models for the magnetotail

NASA Technical Reports Server (NTRS)

Karimabadi, H.; Pritchett, P. L.; Coroniti, F. V.

1990-01-01

Assuming that there exist an equilibrium state for the magnetotail, particle orbits are investigated in two-dimensional kinetic equilibrium models for the magnetotail. Particle orbits in the equilibrium field are compared with those calculated earlier with one-dimensional models, where the main component of the magnetic field (Bx) was approximated as either a hyperbolic tangent or a linear function of z with the normal field (Bz) assumed to be a constant. It was found that the particle orbits calculated with the two types of models are significantly different, mainly due to the neglect of the variation of Bx with x in the one-dimensional fields.

High-order regularization in lattice-Boltzmann equations

NASA Astrophysics Data System (ADS)

Mattila, Keijo K.; Philippi, Paulo C.; Hegele, Luiz A.

2017-04-01

A lattice-Boltzmann equation (LBE) is the discrete counterpart of a continuous kinetic model. It can be derived using a Hermite polynomial expansion for the velocity distribution function. Since LBEs are characterized by discrete, finite representations of the microscopic velocity space, the expansion must be truncated and the appropriate order of truncation depends on the hydrodynamic problem under investigation. Here we consider a particular truncation where the non-equilibrium distribution is expanded on a par with the equilibrium distribution, except that the diffusive parts of high-order non-equilibrium moments are filtered, i.e., only the corresponding advective parts are retained after a given rank. The decomposition of moments into diffusive and advective parts is based directly on analytical relations between Hermite polynomial tensors. The resulting, refined regularization procedure leads to recurrence relations where high-order non-equilibrium moments are expressed in terms of low-order ones. The procedure is appealing in the sense that stability can be enhanced without local variation of transport parameters, like viscosity, or without tuning the simulation parameters based on embedded optimization steps. The improved stability properties are here demonstrated using the perturbed double periodic shear layer flow and the Sod shock tube problem as benchmark cases.

Adsorption equilibrium and kinetics of monomer-dimer monoclonal antibody mixtures on a cation exchange resin.

PubMed

Reck, Jason M; Pabst, Timothy M; Hunter, Alan K; Wang, Xiangyang; Carta, Giorgio

2015-07-10

Adsorption equilibrium and kinetics are determined for a monoclonal antibody (mAb) monomer and dimer species, individually and in mixtures, on a macroporous cation exchange resin both under the dilute limit of salt gradient elution chromatography and at high protein loads and low salt based on batch adsorption equilibrium and confocal laser scanning microscopy (CLSM) experiments. In the dilute limit and weak binding conditions, the dimer/monomer selectivity in 10mM phosphate at pH 7 varies between 8.7 and 2.3 decreasing with salt concentration in the range of 170-230mM NaCl. At high protein loads and strong binding conditions (0-60mM NaCl), the selectivity in the same buffer is near unity with no NaCl added, but increases gradually with salt concentration reaching high values between 2 and 15 with 60mM added NaCl. For these conditions, the two-component adsorption kinetics is controlled by pore diffusion and is predicted approximately by a dual shrinking core model using parameters based on single component equilibrium and kinetics measurements. Copyright © 2015 Elsevier B.V. All rights reserved.

Effect of Temperature to Adsorption Capacity and Coefficient Distribution on Rare Earth Elements Adsorption (Y, Gd, Dy) Using SIR

NASA Astrophysics Data System (ADS)

Aziz, N.; Mindaryani, A.; Supranto; Taftazani, A.; Biyantoro, D.

2018-04-01

The use of REE like element of Yttrium (Y) as a superconducting material requires a purity of more than 90%, so it needs to increase the purity of Y from the settling process. The purpose of this research is to study the separation process of REE that is Y, Gd, Dy elements from REE hydroxide (REE(OH)3) using SIR method are consisting of Amberlite XAD-16 resin impregnated with Di-(2-ethylhexyl) phosphate ( D2EHPA) and Tributyl Phosphate (TBP) and determine the isotherm model on REE adsorption and determine the kinetic model of pseudo adsorption reaction. This research was started by activating XAD-16 resin and is mixed with TBP-D2EHPA solvents so it will form SIR, then it is conducted on variation of SIR composition, temperature variation of adsorption process, determination of equilibrium equation and kinetic sorption occurring in SIR adsorption based on experimental data of liquid concentration as function of time. Based on the calculation result, the most effective SIR composition for REE separation is 0.75 g, the equilibrium equation for Y, Gd and Dy follows the Henry equilibrium model and the pseudo kinetic model of the reaction order Y, Gd, and Dy is followed by the pseudo reaction of order 2 The result of separation of LTJ with SIR is said to be effective from another method because purity is obtained that is 96.73% and qualify as a super conductor material.

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

NASA Astrophysics Data System (ADS)

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

2014-12-01

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

Comparison of Flux-Surface Aligned Curvilinear Coordinate Systems and Neoclassical Magnetic Field Predictions

NASA Astrophysics Data System (ADS)

Collart, T. G.; Stacey, W. M.

2015-11-01

Several methods are presented for extending the traditional analytic ``circular'' representation of flux-surface aligned curvilinear coordinate systems to more accurately describe equilibrium plasma geometry and magnetic fields in DIII-D. The formalism originally presented by Miller is extended to include different poloidal variations in the upper and lower hemispheres. A coordinate system based on separate Fourier expansions of major radius and vertical position greatly improves accuracy in edge plasma structure representation. Scale factors and basis vectors for a system formed by expanding the circular model minor radius can be represented using linear combinations of Fourier basis functions. A general method for coordinate system orthogonalization is presented and applied to all curvilinear models. A formalism for the magnetic field structure in these curvilinear models is presented, and the resulting magnetic field predictions are compared against calculations performed in a Cartesian system using an experimentally based EFIT prediction for the Grad-Shafranov equilibrium. Supported by: US DOE under DE-FG02-00ER54538.

How should we understand non-equilibrium many-body steady states?

NASA Astrophysics Data System (ADS)

Maghrebi, Mohammad; Gorshkov, Alexey

: Many-body systems with both coherent dynamics and dissipation constitute a rich class of models which are nevertheless much less explored than their dissipationless counterparts. The advent of numerous experimental platforms that simulate such dynamics poses an immediate challenge to systematically understand and classify these models. In particular, nontrivial many-body states emerge as steady states under non-equilibrium dynamics. In this talk, I use a field-theoretic approach based on the Keldysh formalism to study nonequilibrium phases and phase transitions in such models. I show that an effective temperature generically emerges as a result of dissipation, and the universal behavior including the dynamics near the steady state is described by a thermodynamic universality class. In the end, I will also discuss possibilities that go beyond the paradigm of an effective thermodynamic behavior.

IS THE SIZE DISTRIBUTION OF URBAN AEROSOLS DETERMINED BY THERMODYNAMIC EQUILIBRIUM? (R826371C005)

EPA Science Inventory

A size-resolved equilibrium model, SELIQUID, is presented and used to simulate the size–composition distribution of semi-volatile inorganic aerosol in an urban environment. The model uses the efflorescence branch of aerosol behavior to predict the equilibrium partitioni...

Optimization of Turbine Engine Cycle Analysis with Analytic Derivatives

NASA Technical Reports Server (NTRS)

Hearn, Tristan; Hendricks, Eric; Chin, Jeffrey; Gray, Justin; Moore, Kenneth T.

2016-01-01

A new engine cycle analysis tool, called Pycycle, was recently built using the OpenMDAO framework. This tool uses equilibrium chemistry based thermodynamics, and provides analytic derivatives. This allows for stable and efficient use of gradient-based optimization and sensitivity analysis methods on engine cycle models, without requiring the use of finite difference derivative approximation methods. To demonstrate this, a gradient-based design optimization was performed on a multi-point turbofan engine model. Results demonstrate very favorable performance compared to an optimization of an identical model using finite-difference approximated derivatives.

Benchmarking gyrokinetic simulations in a toroidal flux-tube

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

Chen, Y.; Parker, S. E.; Wan, W.

2013-09-15

A flux-tube model is implemented in the global turbulence code GEM [Y. Chen and S. E. Parker, J. Comput. Phys. 220, 839 (2007)] in order to facilitate benchmarking with Eulerian codes. The global GEM assumes the magnetic equilibrium to be completely given. The initial flux-tube implementation simply selects a radial location as the center of the flux-tube and a radial size of the flux-tube, sets all equilibrium quantities (B, ∇B, etc.) to be equal to the values at the center of the flux-tube, and retains only a linear radial profile of the safety factor needed for boundary conditions. This implementationmore » shows disagreement with Eulerian codes in linear simulations. An alternative flux-tube model based on a complete local equilibrium solution of the Grad-Shafranov equation [J. Candy, Plasma Phys. Controlled Fusion 51, 105009 (2009)] is then implemented. This results in better agreement between Eulerian codes and the particle-in-cell (PIC) method. The PIC algorithm based on the v{sub ||}-formalism [J. Reynders, Ph.D. dissertation, Princeton University, 1992] and the gyrokinetic ion/fluid electron hybrid model with kinetic electron closure [Y. Chan and S. E. Parker, Phys. Plasmas 18, 055703 (2011)] are also implemented in the flux-tube geometry and compared with the direct method for both the ion temperature gradient driven modes and the kinetic ballooning modes.« less

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

PubMed Central

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

2017-01-01

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

Entropy production in photovoltaic-thermoelectric nanodevices from the non-equilibrium Green’s function formalism

NASA Astrophysics Data System (ADS)

Michelini, Fabienne; Crépieux, Adeline; Beltako, Katawoura

2017-05-01

We discuss some thermodynamic aspects of energy conversion in electronic nanosystems able to convert light energy into electrical or/and thermal energy using the non-equilibrium Green’s function formalism. In a first part, we derive the photon energy and particle currents inside a nanosystem interacting with light and in contact with two electron reservoirs at different temperatures. Energy conservation is verified, and radiation laws are discussed from electron non-equilibrium Green’s functions. We further use the photon currents to formulate the rate of entropy production for steady-state nanosystems, and we recast this rate in terms of efficiency for specific photovoltaic-thermoelectric nanodevices. In a second part, a quantum dot based nanojunction is closely examined using a two-level model. We show analytically that the rate of entropy production is always positive, but we find numerically that it can reach negative values when the derived particule and energy currents are empirically modified as it is usually done for modeling realistic photovoltaic systems.

Entropy production in photovoltaic-thermoelectric nanodevices from the non-equilibrium Green's function formalism.

PubMed

Michelini, Fabienne; Crépieux, Adeline; Beltako, Katawoura

2017-05-04

We discuss some thermodynamic aspects of energy conversion in electronic nanosystems able to convert light energy into electrical or/and thermal energy using the non-equilibrium Green's function formalism. In a first part, we derive the photon energy and particle currents inside a nanosystem interacting with light and in contact with two electron reservoirs at different temperatures. Energy conservation is verified, and radiation laws are discussed from electron non-equilibrium Green's functions. We further use the photon currents to formulate the rate of entropy production for steady-state nanosystems, and we recast this rate in terms of efficiency for specific photovoltaic-thermoelectric nanodevices. In a second part, a quantum dot based nanojunction is closely examined using a two-level model. We show analytically that the rate of entropy production is always positive, but we find numerically that it can reach negative values when the derived particule and energy currents are empirically modified as it is usually done for modeling realistic photovoltaic systems.

Longitudinal magnetization dynamics in Heisenberg magnets: Spin Green functions approach (Review Article)

NASA Astrophysics Data System (ADS)

Krivoruchko, V. N.

2017-11-01

In spite of the fact that dynamical properties of magnets have been extensively studied over the past years, the longitudinal magnetization dynamics is still much less understood than transverse one even in the equilibrium state of a system. In this paper, we give a review of existing, based on quantum-mechanical approach, theoretical descriptions of the longitudinal magnetization dynamics for ferro-, ferri- and antiferromagnetic dielectrics. The aim is to reveal specific features of this type of magnetization vibrations under description a system within the framework of one of the basic model theory of magnetism—the Heisenberg model. Related experimental investigations as well as open questions are also briefly discussed. We hope that understanding of the longitudinal magnetization dynamics distinctive features in the equilibrium state have to be a reference point for a theory uncovering the physical mechanisms that govern ultrafast spin dynamics after femtosecond laser pulse demagnetization when a system is far beyond an equilibrium state.

Potential-based dynamical reweighting for Markov state models of protein dynamics.

PubMed

Weber, Jeffrey K; Pande, Vijay S

2015-06-09

As simulators attempt to replicate the dynamics of large cellular components in silico, problems related to sampling slow, glassy degrees of freedom in molecular systems will be amplified manyfold. It is tempting to augment simulation techniques with external biases to overcome such barriers with ease; biased simulations, however, offer little utility unless equilibrium properties of interest (both kinetic and thermodynamic) can be recovered from the data generated. In this Article, we present a general scheme that harnesses the power of Markov state models (MSMs) to extract equilibrium kinetic properties from molecular dynamics trajectories collected on biased potential energy surfaces. We first validate our reweighting protocol on a simple two-well potential, and we proceed to test our method on potential-biased simulations of the Trp-cage miniprotein. In both cases, we find that equilibrium populations, time scales, and dynamical processes are reliably reproduced as compared to gold standard, unbiased data sets. We go on to discuss the limitations of our dynamical reweighting approach, and we suggest auspicious target systems for further application.

Dynamic Analysis of a Reaction-Diffusion Rumor Propagation Model

NASA Astrophysics Data System (ADS)

Zhao, Hongyong; Zhu, Linhe

2016-06-01

The rapid development of the Internet, especially the emergence of the social networks, leads rumor propagation into a new media era. Rumor propagation in social networks has brought new challenges to network security and social stability. This paper, based on partial differential equations (PDEs), proposes a new SIS rumor propagation model by considering the effect of the communication between the different rumor infected users on rumor propagation. The stabilities of a nonrumor equilibrium point and a rumor-spreading equilibrium point are discussed by linearization technique and the upper and lower solutions method, and the existence of a traveling wave solution is established by the cross-iteration scheme accompanied by the technique of upper and lower solutions and Schauder’s fixed point theorem. Furthermore, we add the time delay to rumor propagation and deduce the conditions of Hopf bifurcation and stability switches for the rumor-spreading equilibrium point by taking the time delay as the bifurcation parameter. Finally, numerical simulations are performed to illustrate the theoretical results.

Determination of the equilibrium constant of C60 fullerene binding with drug molecules.

PubMed

Mosunov, Andrei A; Pashkova, Irina S; Sidorova, Maria; Pronozin, Artem; Lantushenko, Anastasia O; Prylutskyy, Yuriy I; Parkinson, John A; Evstigneev, Maxim P

2017-03-01

We report a new analytical method that allows the determination of the magnitude of the equilibrium constant of complexation, K h , of small molecules to C 60 fullerene in aqueous solution. The developed method is based on the up-scaled model of C 60 fullerene-ligand complexation and contains the full set of equations needed to fit titration datasets arising from different experimental methods (UV-Vis spectroscopy, 1 H NMR spectroscopy, diffusion ordered NMR spectroscopy, DLS). The up-scaled model takes into consideration the specificity of C 60 fullerene aggregation in aqueous solution and allows the highly dispersed nature of C 60 fullerene cluster distribution to be accounted for. It also takes into consideration the complexity of fullerene-ligand dynamic equilibrium in solution, formed by various types of self- and hetero-complexes. These features make the suggested method superior to standard Langmuir-type analysis, the approach used to date for obtaining quantitative information on ligand binding with different nanoparticles.

Profiles of equilibrium constants for self-association of aromatic molecules

NASA Astrophysics Data System (ADS)

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

2009-04-01

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

Dynamical behaviors of inter-out-of-equilibrium state intervals in Korean futures exchange markets

NASA Astrophysics Data System (ADS)

Lim, Gyuchang; Kim, SooYong; Kim, Kyungsik; Lee, Dong-In; Scalas, Enrico

2008-05-01

A recently discovered feature of financial markets, the two-phase phenomenon, is utilized to categorize a financial time series into two phases, namely equilibrium and out-of-equilibrium states. For out-of-equilibrium states, we analyze the time intervals at which the state is revisited. The power-law distribution of inter-out-of-equilibrium state intervals is shown and we present an analogy with discrete-time heat bath dynamics, similar to random Ising systems. In the mean-field approximation, this model reduces to a one-dimensional multiplicative process. By varying global and local model parameters, the relevance between volatilities in financial markets and the interaction strengths between agents in the Ising model are investigated and discussed.

A sub-grid, mixture-fraction-based thermodynamic equilibrium model for gas phase combustion in FIRETEC: development and results

Treesearch

M. M. Clark; T. H. Fletcher; R. R. Linn

2010-01-01

The chemical processes of gas phase combustion in wildland fires are complex and occur at length-scales that are not resolved in computational fluid dynamics (CFD) models of landscape-scale wildland fire. A new approach for modelling fire chemistry in HIGRAD/FIRETEC (a landscape-scale CFD wildfire model) applies a mixture– fraction model relying on thermodynamic...

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

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

Computation of iodine species concentrations in water

NASA Technical Reports Server (NTRS)

Schultz, John R.; Mudgett, Paul D.; Flanagan, David T.; Sauer, Richard L.

1994-01-01

During an evaluation of the use of iodine as a water disinfectant and the development of methods for measuring various iodine species in water onboard Space Freedom, it became necessary to compute the concentration of the various species based on equilibrium principles alone. Of particular concern was the case when various amounts of iodine, iodide, strong acid, and strong base are added to water. Such solutions can be used to evaluate the performance of various monitoring methods being considered. The authors of this paper present an overview of aqueous iodine chemistry, a set of nonlinear equations which can be used to model the above case, and a computer program for solving this system of equations using the Newton-Raphson method. The program was validated by comparing results over a range of concentrations and pH values with those previously presented by Gottardi for a given pH. Use of this program indicated that there are multiple roots to many cases and selecting an appropriate initial guess is important. Comparison of program results with laboratory results for the case when only iodine is added to water indicates the program gives high pH values for the iodine concentrations normally used for water disinfection. Extending the model to include the effects of iodate formation results in the computer pH values being closer to those observed, but the model with iodate does not agree well for the case in which base is added in addition to iodine to raise the pH. Potential explanations include failure to obtain equilibrium conditions in the lab, inaccuracies in published values for the equilibrium constants, and inadequate model of iodine chemistry and/or the lack of adequate analytical methods for measuring the various iodine species in water.

Linear theory for filtering nonlinear multiscale systems with model error

PubMed Central

Berry, Tyrus; Harlim, John

2014-01-01

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

Progress in understanding heavy-ion stopping

NASA Astrophysics Data System (ADS)

Sigmund, P.; Schinner, A.

2016-09-01

We report some highlights of our work with heavy-ion stopping in the energy range where Bethe stopping theory breaks down. Main tools are our binary stopping theory (PASS code), the reciprocity principle, and Paul's data base. Comparisons are made between PASS and three alternative theoretical schemes (CasP, HISTOP and SLPA). In addition to equilibrium stopping we discuss frozen-charge stopping, deviations from linear velocity dependence below the Bragg peak, application of the reciprocity principle in low-velocity stopping, modeling of equilibrium charges, and the significance of the so-called effective charge.

Several comparison result of two types of equilibrium (Pareto Schemes and Stackelberg Scheme) of game theory approach in probabilistic vendor – buyer supply chain system with imperfect quality

NASA Astrophysics Data System (ADS)

Setiawan, R.

2018-05-01

In this paper, Economic Order Quantity (EOQ) of the vendor-buyer supply-chain model under a probabilistic condition with imperfect quality items has been analysed. The analysis is delivered using two concepts in game theory approach, which is Stackelberg equilibrium and Pareto Optimal, under non-cooperative and cooperative games, respectively. Another result is getting acomparison of theoptimal result between integrated scheme and game theory approach based on analytical and numerical result using appropriate simulation data.

Equilibrium paths analysis of materials with rheological properties by using the chaos theory

NASA Astrophysics Data System (ADS)

Bednarek, Paweł; Rządkowski, Jan

2018-01-01

The numerical equilibrium path analysis of the material with random rheological properties by using standard procedures and specialist computer programs was not successful. The proper solution for the analysed heuristic model of the material was obtained on the base of chaos theory elements and neural networks. The paper deals with mathematical reasons of used computer programs and also are elaborated the properties of the attractor used in analysis. There are presented results of conducted numerical analysis both in a numerical and in graphical form for the used procedures.

Conceptual model analysis of interaction at a concrete-Boom Clay interface

NASA Astrophysics Data System (ADS)

Liu, Sanheng; Jacques, Diederik; Govaerts, Joan; Wang, Lian

In many concepts for deep disposal of high-level radioactive waste, cementitious materials are used in the engineered barriers. For example, in Belgium the engineered barrier system is based on a considerable amount of cementitious materials as buffer and backfill in the so-called supercontainer embedded in the hosting geological formation. A potential hosting formation is Boom Clay. Insight in the interaction between the high-pH pore water of the cementitious materials and neutral-pH Boom Clay pore water is required. Two problems are quite common for modeling of such a system. The first one is the computational cost due to the long timescale model assessments envisaged for the deep disposal system. Also a very fine grid (in sub-millimeter), especially at interfaces has to be used in order to accurately predict the evolution of the system. The second one is whether to use equilibrium or kinetic reaction models. The objectives of this paper are twofold. First, we develop an efficient coupled reactive transport code for this diffusion-dominated system by making full use of multi-processors/cores computers. Second, we investigate how sensitive the system is to chemical reaction models especially when pore clogging due to mineral precipitation is considered within the cementitious system. To do this, we selected two portlandite dissolution models, i.e., equilibrium (fastest) and diffusion-controlled model with precipitation of a calcite layer around portlandite particles (diffusion-controlled dissolution). The results show that with shrinking core model portlandite dissolution and calcite precipitation are much slower than with the equilibrium model. Also diffusion-controlled dissolution smooths out dissolution fronts compared to the equilibrium model. However, only a slight difference with respect to the clogging time can be found even though we use a very small diffusion coefficient (10-20 m2/s) in the precipitated calcite layer.

Modelling the effect of immigration on drinking behaviour.

PubMed

Xiang, Hong; Zhu, Cheng-Cheng; Huo, Hai-Feng

2017-12-01

A drinking model with immigration is constructed. For the model with problem drinking immigration, the model admits only one problem drinking equilibrium. For the model without problem drinking immigration, the model has two equilibria, one is problem drinking-free equilibrium and the other is problem drinking equilibrium. By employing the method of Lyapunov function, stability of all kinds of equilibria is obtained. Numerical simulations are also provided to illustrate our analytical results. Our results show that alcohol immigrants increase the difficulty of the temperance work of the region.

Insights: Simple Models for Teaching Equilibrium and Le Chatelier's Principle.

ERIC Educational Resources Information Center

Russell, Joan M.

1988-01-01

Presents three models that have been effective for teaching chemical equilibrium and Le Chatelier's principle: (1) the liquid transfer model, (2) the fish model, and (3) the teeter-totter model. Explains each model and its relation to Le Chatelier's principle. (MVL)

Thermal characterization assessment of rigid and flexible water models in a nanogap using molecular dynamics

NASA Astrophysics Data System (ADS)

Akıner, Tolga; Mason, Jeremy; Ertürk, Hakan

2017-11-01

The thermal properties of the TIP3P and TIP5P water models are investigated using equilibrium and non-equilibrium molecular dynamics techniques in the presence of solid surfaces. The performance of the non-equilibrium technique for rigid molecules is found to depend significantly on the distribution of atomic degrees of freedom. An improved approach to distribute atomic degrees of freedom is proposed for which the thermal conductivity of the TIP5P model agrees more closely with equilibrium molecular dynamics and experimental results than the existing state of the art.

Vapor-liquid equilibrium thermodynamics of N2 + CH4 - Model and Titan applications

NASA Technical Reports Server (NTRS)

Thompson, W. R.; Zollweg, John A.; Gabis, David H.

1992-01-01

A thermodynamic model is presented for vapor-liquid equilibrium in the N2 + CH4 system, which is implicated in calculations of the Titan tropospheric clouds' vapor-liquid equilibrium thermodynamics. This model imposes constraints on the consistency of experimental equilibrium data, and embodies temperature effects by encompassing enthalpy data; it readily calculates the saturation criteria, condensate composition, and latent heat for a given pressure-temperature profile of the Titan atmosphere. The N2 content of condensate is about half of that computed from Raoult's law, and about 30 percent greater than that computed from Henry's law.

Approximating basins of attraction for dynamical systems via stable radial bases

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

Cavoretto, R.; De Rossi, A.; Perracchione, E.

2016-06-08

In applied sciences it is often required to model and supervise temporal evolution of populations via dynamical systems. In this paper, we focus on the problem of approximating the basins of attraction of such models for each stable equilibrium point. We propose to reconstruct the basins via an implicit interpolant using stable radial bases, obtaining the surfaces by partitioning the phase space into disjoint regions. An application to a competition model presenting jointly three stable equilibria is considered.

An agent-based approach to financial stylized facts

NASA Astrophysics Data System (ADS)

Shimokawa, Tetsuya; Suzuki, Kyoko; Misawa, Tadanobu

2007-06-01

An important challenge of the financial theory in recent years is to construct more sophisticated models which have consistencies with as many financial stylized facts that cannot be explained by traditional models. Recently, psychological studies on decision making under uncertainty which originate in Kahneman and Tversky's research attract a lot of interest as key factors which figure out the financial stylized facts. These psychological results have been applied to the theory of investor's decision making and financial equilibrium modeling. This paper, following these behavioral financial studies, would like to propose an agent-based equilibrium model with prospect theoretical features of investors. Our goal is to point out a possibility that loss-averse feature of investors explains vast number of financial stylized facts and plays a crucial role in price formations of financial markets. Price process which is endogenously generated through our model has consistencies with, not only the equity premium puzzle and the volatility puzzle, but great kurtosis, asymmetry of return distribution, auto-correlation of return volatility, cross-correlation between return volatility and trading volume. Moreover, by using agent-based simulations, the paper also provides a rigorous explanation from the viewpoint of a lack of market liquidity to the size effect, which means that small-sized stocks enjoy excess returns compared to large-sized stocks.

Out-of-equilibrium relaxation of the thermal Casimir effect in a model polarizable material

NASA Astrophysics Data System (ADS)

Dean, David S.; Démery, Vincent; Parsegian, V. Adrian; Podgornik, Rudolf

2012-03-01

Relaxation of the thermal Casimir or van der Waals force (the high temperature limit of the Casimir force) for a model dielectric medium is investigated. We start with a model of interacting polarization fields with a dynamics that leads to a frequency dependent dielectric constant of the Debye form. In the static limit, the usual zero frequency Matsubara mode component of the Casimir force is recovered. We then consider the out-of-equilibrium relaxation of the van der Waals force to its equilibrium value when two initially uncorrelated dielectric bodies are brought into sudden proximity. For the interaction between dielectric slabs, it is found that the spatial dependence of the out-of-equilibrium force is the same as the equilibrium one, but it has a time dependent amplitude, or Hamaker coefficient, which increases in time to its equilibrium value. The final relaxation of the force to its equilibrium value is exponential in systems with a single or finite number of polarization field relaxation times. However, in systems, such as those described by the Havriliak-Negami dielectric constant with a broad distribution of relaxation times, we observe a much slower power law decay to the equilibrium value.

Saturated and unsaturated salt transport in peat from a constructed fen

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

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

NASA Astrophysics Data System (ADS)

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

2014-06-01

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

Floquet Symmetry-Protected Topological Phases in Cold-Atom Systems

NASA Astrophysics Data System (ADS)

Potirniche, I.-D.; Potter, A. C.; Schleier-Smith, M.; Vishwanath, A.; Yao, N. Y.

2017-09-01

We propose and analyze two distinct routes toward realizing interacting symmetry-protected topological (SPT) phases via periodic driving. First, we demonstrate that a driven transverse-field Ising model can be used to engineer complex interactions which enable the emulation of an equilibrium SPT phase. This phase remains stable only within a parametric time scale controlled by the driving frequency, beyond which its topological features break down. To overcome this issue, we consider an alternate route based upon realizing an intrinsically Floquet SPT phase that does not have any equilibrium analog. In both cases, we show that disorder, leading to many-body localization, prevents runaway heating and enables the observation of coherent quantum dynamics at high energy densities. Furthermore, we clarify the distinction between the equilibrium and Floquet SPT phases by identifying a unique micromotion-based entanglement spectrum signature of the latter. Finally, we propose a unifying implementation in a one-dimensional chain of Rydberg-dressed atoms and show that protected edge modes are observable on realistic experimental time scales.

Impacts of energy consumption and emissions on the trip cost without late arrival at the equilibrium state

NASA Astrophysics Data System (ADS)

Tang, Tie-Qiao; Wang, Tao; Chen, Liang; Shang, Hua-Yan

2017-08-01

In this paper, we apply a car-following model, fuel consumption model, emission model and electricity consumption model to explore the influences of energy consumption and emissions on each commuter's trip costs without late arrival at the equilibrium state. The numerical results show that the energy consumption and emissions have significant impacts on each commuter's trip cost without late arrival at the equilibrium state. The fuel cost and emission cost prominently enhance each commuter's trip cost and the trip cost increases with the number of vehicles, which shows that considering the fuel cost and emission cost in the trip cost will destroy the equilibrium state. However, the electricity cost slightly enhances each commuter's trip cost, but the trip cost is still approximately a constant, which indicates that considering the electricity cost in the trip cost does not destroy the equilibrium state.

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

NASA Technical Reports Server (NTRS)

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

2001-01-01

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

Applying the concept of ecohydrological equilibrium to predict steady-state leaf area index for Australian ecosystems

NASA Astrophysics Data System (ADS)

Yang, J.; Medlyn, B.; De Kauwe, M. G.; Duursma, R.

2017-12-01

Leaf Area Index (LAI) is a key variable in modelling terrestrial vegetation, because it has a major impact on carbon, water and energy fluxes. However, LAI is difficult to predict: several recent intercomparisons have shown that modelled LAI differs significantly among models, and between models and satellite-derived estimates. Empirical studies show that long-term mean LAI is strongly related to mean annual precipitation. This observation is predicted by the theory of ecohydrological equilibrium, which provides a promising alternative means to predict steady-state LAI. We implemented this theory in a simple optimisation model. We hypothesized that, when water availability is limited, plants should adjust long-term LAI and stomatal behavior (g1) to maximize net canopy carbon export, under the constraint that canopy transpiration is a fixed fraction of total precipitation. We evaluated the predicted LAI (Lopt) for Australia against ground-based observations of LAI at 135 sites, and continental-scale satellite-derived estimates. For the site-level data, the RMSE of predicted Lopt was 0.14 m2 m-2, which was similar to the RMSE of a comparison of the data against nine-year mean satellite-derived LAI at those sites. Continentally, Lopt had a R2 of over 70% when compared to satellite-derived LAI, which is comparable to the R2 obtained when different satellite products are compared against each other. The predicted response of Lopt to the increase in atmospheric CO2 over the last 30 years also agreed with the estimate based on satellite-derivatives. Our results indicate that long-term equilibrium LAI can be successfully predicted from a simple application of ecohydrological theory. We suggest that this theory could be usefully incorporated into terrestrial vegetation models to improve their predictions of LAI.

Investigation of sorption/desorption equilibria of heavy metal ions on/from quartz using rhamnolipid biosurfactant.

PubMed

Aşçi, Yeliz; Nurbaş, Macid; Sağ Açikel, Yeşim

2010-01-01

In the present study, the sorption characteristics of Cd(II) and Zn(II) ions on quartz, a representative soil-component, and the desorption of these metal ions from quartz using rhamnolipid biosurfactant were investigated. In the first part of the studies, the effects of initial metal ion concentration and pH on sorption of Cd(II) and Zn(II) ions by a fixed amount of quartz (1.5g) were studied in laboratory batch mode. The equilibrium sorption capacity for Cd(II) and Zn(II) ions was measured and the best correlation between experimental and model predicted equilibrium uptake was obtained using the Freundlich model. Although investigations on the desorption of heavy metal ions from the main soil-components are crucial to better understand the mobility and bioavailability of metals in the environment, studies on the description of desorption equilibrium were performed rarely. In the second part, the desorption of Cd(II) and Zn(II) from quartz using rhamnolipid biosurfactant was investigated as a function of pH, rhamnolipid concentration, and the amounts of sorbed Cd(II) and Zn(II) ions by quartz. The Freundlich model was also well fitted to the obtained desorption isotherms. Several indexes were calculated based on the differences of the quantity of Cd-Zn sorbed and desorbed. A desorption hysteresis (irreversibility) index based on the Freundlich exponent, concentration-dependent metal distribution coefficients, and the irreversibility index based on the metal distribution coefficient were used to quantify hysteretic behavior observed in the systems. 2009 Elsevier Ltd. All rights reserved.

Atomistic full-quantum transport model for zigzag graphene nanoribbon-based structures: Complex energy-band method

NASA Astrophysics Data System (ADS)

Chen, Chun-Nan; Luo, Win-Jet; Shyu, Feng-Lin; Chung, Hsien-Ching; Lin, Chiun-Yan; Wu, Jhao-Ying

2018-01-01

Using a non-equilibrium Green’s function framework in combination with the complex energy-band method, an atomistic full-quantum model for solving quantum transport problems for a zigzag-edge graphene nanoribbon (zGNR) structure is proposed. For transport calculations, the mathematical expressions from the theory for zGNR-based device structures are derived in detail. The transport properties of zGNR-based devices are calculated and studied in detail using the proposed method.

Solvent effect on the intermolecular proton transfer of the Watson and Crick guanine-cytosine and adenine-thymine base pairs: a polarizable continuum model study.

PubMed

Romero, Eduardo E; Hernandez, Florencio E

2018-01-03

Herein we present our results on the study of the double proton transfer (DPT) mechanism in the adenine-thymine (AT) and guanine-cytosine (GC) base pairs, both in gas phase and in solution. The latter was modeled using the polarizable continuum method (PCM) in different solvents. According to our DFT calculations, the DPT may occur for both complexes in a stepwise mechanism in condensate phase. In gas phase only the GC base pair exhibits a concerted DPT mechanism. Using the Wigner's tunneling corrections to the transition state theory we demonstrate that such corrections are important for the prediction of the rate constants of both systems in gas and in condensate phase. We also show that (i) as the polarity of the medium decreases the equilibrium constant of the DPT reaction increases in both complexes, and (ii) that the equilibrium constant in the GC complex is four orders of magnitude larger than in AT. This observation suggests that the spontaneous mutations in DNA base pairs are more probable in GC than in AT.

Parametrization of Stillinger-Weber potential based on valence force field model: application to single-layer MoS2 and black phosphorus

NASA Astrophysics Data System (ADS)

Jiang, Jin-Wu

2015-08-01

We propose parametrizing the Stillinger-Weber potential for covalent materials starting from the valence force-field model. All geometrical parameters in the Stillinger-Weber potential are determined analytically according to the equilibrium condition for each individual potential term, while the energy parameters are derived from the valence force-field model. This parametrization approach transfers the accuracy of the valence force field model to the Stillinger-Weber potential. Furthermore, the resulting Stilliinger-Weber potential supports stable molecular dynamics simulations, as each potential term is at an energy-minimum state separately at the equilibrium configuration. We employ this procedure to parametrize Stillinger-Weber potentials for single-layer MoS2 and black phosphorous. The obtained Stillinger-Weber potentials predict an accurate phonon spectrum and mechanical behaviors. We also provide input scripts of these Stillinger-Weber potentials used by publicly available simulation packages including GULP and LAMMPS.

Parametrization of Stillinger-Weber potential based on valence force field model: application to single-layer MoS2 and black phosphorus.

PubMed

Jiang, Jin-Wu

2015-08-07

We propose parametrizing the Stillinger-Weber potential for covalent materials starting from the valence force-field model. All geometrical parameters in the Stillinger-Weber potential are determined analytically according to the equilibrium condition for each individual potential term, while the energy parameters are derived from the valence force-field model. This parametrization approach transfers the accuracy of the valence force field model to the Stillinger-Weber potential. Furthermore, the resulting Stilliinger-Weber potential supports stable molecular dynamics simulations, as each potential term is at an energy-minimum state separately at the equilibrium configuration. We employ this procedure to parametrize Stillinger-Weber potentials for single-layer MoS2 and black phosphorous. The obtained Stillinger-Weber potentials predict an accurate phonon spectrum and mechanical behaviors. We also provide input scripts of these Stillinger-Weber potentials used by publicly available simulation packages including GULP and LAMMPS.

Instability of signaling resolution models of parent–offspring conflict

PubMed Central

Rodríguez-Gironés, Miguel A.; Enquist, Magnus; Cotton, Peter A.

1998-01-01

Recent signaling resolution models of parent–offspring conflict have provided an important framework for theoretical and empirical studies of communication and parental care. According to these models, signaling of need is stabilized by its cost. However, our computer simulations of the evolutionary dynamics of chick begging and parental investment show that in Godfray’s model the signaling equilibrium is evolutionarily unstable: populations that start at the signaling equilibrium quickly depart from it. Furthermore, the signaling and nonsignaling equilibria are linked by a continuum of equilibria where chicks above a certain condition do not signal and we show that, contrary to intuition, fitness increases monotonically as the proportion of young that signal decreases. This result forces us to reconsider much of the current literature on signaling of need and highlights the need to investigate the evolutionary stability of signaling equilibria based on the handicap principle. PMID:9539758

Analysis of non-equilibrium phenomena in inductively coupled plasma generators

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

Zhang, W.; Panesi, M., E-mail: mpanesi@illinois.edu; Lani, A.

This work addresses the modeling of non-equilibrium phenomena in inductively coupled plasma discharges. In the proposed computational model, the electromagnetic induction equation is solved together with the set of Navier-Stokes equations in order to compute the electromagnetic and flow fields, accounting for their mutual interaction. Semi-classical statistical thermodynamics is used to determine the plasma thermodynamic properties, while transport properties are obtained from kinetic principles, with the method of Chapman and Enskog. Particle ambipolar diffusive fluxes are found by solving the Stefan-Maxwell equations with a simple iterative method. Two physico-mathematical formulations are used to model the chemical reaction processes: (1) Amore » Local Thermodynamics Equilibrium (LTE) formulation and (2) a thermo-chemical non-equilibrium (TCNEQ) formulation. In the TCNEQ model, thermal non-equilibrium between the translational energy mode of the gas and the vibrational energy mode of individual molecules is accounted for. The electronic states of the chemical species are assumed in equilibrium with the vibrational temperature, whereas the rotational energy mode is assumed to be equilibrated with translation. Three different physical models are used to account for the coupling of chemistry and energy transfer processes. Numerical simulations obtained with the LTE and TCNEQ formulations are used to characterize the extent of non-equilibrium of the flow inside the Plasmatron facility at the von Karman Institute. Each model was tested using different kinetic mechanisms to assess the sensitivity of the results to variations in the reaction parameters. A comparison of temperatures and composition profiles at the outlet of the torch demonstrates that the flow is in non-equilibrium for operating conditions characterized by pressures below 30 000 Pa, frequency 0.37 MHz, input power 80 kW, and mass flow 8 g/s.« less

Analysis of non-equilibrium phenomena in inductively coupled plasma generators

NASA Astrophysics Data System (ADS)

Zhang, W.; Lani, A.; Panesi, M.

2016-07-01

This work addresses the modeling of non-equilibrium phenomena in inductively coupled plasma discharges. In the proposed computational model, the electromagnetic induction equation is solved together with the set of Navier-Stokes equations in order to compute the electromagnetic and flow fields, accounting for their mutual interaction. Semi-classical statistical thermodynamics is used to determine the plasma thermodynamic properties, while transport properties are obtained from kinetic principles, with the method of Chapman and Enskog. Particle ambipolar diffusive fluxes are found by solving the Stefan-Maxwell equations with a simple iterative method. Two physico-mathematical formulations are used to model the chemical reaction processes: (1) A Local Thermodynamics Equilibrium (LTE) formulation and (2) a thermo-chemical non-equilibrium (TCNEQ) formulation. In the TCNEQ model, thermal non-equilibrium between the translational energy mode of the gas and the vibrational energy mode of individual molecules is accounted for. The electronic states of the chemical species are assumed in equilibrium with the vibrational temperature, whereas the rotational energy mode is assumed to be equilibrated with translation. Three different physical models are used to account for the coupling of chemistry and energy transfer processes. Numerical simulations obtained with the LTE and TCNEQ formulations are used to characterize the extent of non-equilibrium of the flow inside the Plasmatron facility at the von Karman Institute. Each model was tested using different kinetic mechanisms to assess the sensitivity of the results to variations in the reaction parameters. A comparison of temperatures and composition profiles at the outlet of the torch demonstrates that the flow is in non-equilibrium for operating conditions characterized by pressures below 30 000 Pa, frequency 0.37 MHz, input power 80 kW, and mass flow 8 g/s.

Does shaking increase the pressure inside a bottle of champagne?

PubMed

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

2015-02-01

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

TEA: A Code Calculating Thermochemical Equilibrium Abundances

NASA Astrophysics Data System (ADS)

Blecic, Jasmina; Harrington, Joseph; Bowman, M. Oliver

2016-07-01

We present an open-source Thermochemical Equilibrium Abundances (TEA) code that calculates the abundances of gaseous molecular species. The code is based on the methodology of White et al. and Eriksson. It applies Gibbs free-energy minimization using an iterative, Lagrangian optimization scheme. Given elemental abundances, TEA calculates molecular abundances for a particular temperature and pressure or a list of temperature-pressure pairs. We tested the code against the method of Burrows & Sharp, the free thermochemical equilibrium code Chemical Equilibrium with Applications (CEA), and the example given by Burrows & Sharp. Using their thermodynamic data, TEA reproduces their final abundances, but with higher precision. We also applied the TEA abundance calculations to models of several hot-Jupiter exoplanets, producing expected results. TEA is written in Python in a modular format. There is a start guide, a user manual, and a code document in addition to this theory paper. TEA is available under a reproducible-research, open-source license via https://github.com/dzesmin/TEA.

TEA: A CODE CALCULATING THERMOCHEMICAL EQUILIBRIUM ABUNDANCES

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

Blecic, Jasmina; Harrington, Joseph; Bowman, M. Oliver, E-mail: jasmina@physics.ucf.edu

2016-07-01

We present an open-source Thermochemical Equilibrium Abundances (TEA) code that calculates the abundances of gaseous molecular species. The code is based on the methodology of White et al. and Eriksson. It applies Gibbs free-energy minimization using an iterative, Lagrangian optimization scheme. Given elemental abundances, TEA calculates molecular abundances for a particular temperature and pressure or a list of temperature–pressure pairs. We tested the code against the method of Burrows and Sharp, the free thermochemical equilibrium code Chemical Equilibrium with Applications (CEA), and the example given by Burrows and Sharp. Using their thermodynamic data, TEA reproduces their final abundances, but withmore » higher precision. We also applied the TEA abundance calculations to models of several hot-Jupiter exoplanets, producing expected results. TEA is written in Python in a modular format. There is a start guide, a user manual, and a code document in addition to this theory paper. TEA is available under a reproducible-research, open-source license via https://github.com/dzesmin/TEA.« less

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

NASA Astrophysics Data System (ADS)

Park, Hee-Jun

2005-11-01

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

Vibrational non-equilibrium in the hydrogen-oxygen reaction. Comparison with experiment

NASA Astrophysics Data System (ADS)

Skrebkov, Oleg V.

2015-03-01

A theoretical model is proposed for the chemical and vibrational kinetics of hydrogen oxidation based on consistent accounting of the vibrational non-equilibrium of the HO2 radical that forms as a result of the bimolecular recombination H+O2 → HO2. In the proposed model, the chain branching H+O2 = O+OH and inhibiting H+O2+M = HO2+M formal reactions are treated (in the terms of elementary processes) as a single multi-channel process of forming, intramolecular energy redistribution between modes, relaxation, and unimolecular decay of the comparatively long-lived vibrationally excited HO2 radical, which is able to react and exchange energy with the other components of the mixture. The model takes into account the vibrational non-equilibrium of the starting (primary) H2 and O2 molecules, as well as the most important molecular intermediates HO2, OH, O2(1Δ), and the main reaction product H2O. It is shown that the hydrogen-oxygen reaction proceeds in the absence of vibrational equilibrium, and the vibrationally excited HO2(v) radical acts as a key intermediate in a fundamentally important chain branching process and in the generation of electronically excited species O2(1Δ), O(1D), and OH(2Σ+). The calculated results are compared with the shock tube experimental data for strongly diluted H2-O2 mixtures at 1000 < T < 2500 K, 0.5 < p < 4 atm. It is demonstrated that this approach is promising from the standpoint of reconciling the predictions of the theoretical model with experimental data obtained by different authors for various compositions and conditions using different methods. For T < 1500 K, the nature of the hydrogen-oxygen reaction is especially non-equilibrium, and the vibrational non-equilibrium of the HO2 radical is the essence of this process. The quantitative estimation of the vibrational relaxation characteristic time of the HO2 radical in its collisions with H2 molecules has been obtained as a result of the comparison of different experimental data on induction time measurements with the relevant calculations.

Equilibrium defects and solute site preferences in intermetallics: I. thermodynamics

NASA Astrophysics Data System (ADS)

Collins, Gary S.; Zacate, Matthew O.

2001-03-01

A model was developed to describe equilibrium defects and site preferences of dilute solute atoms in compounds having the CsCl and Ni_2Al3 structures. Equilibrium defects considered were combinations of elementary point defects that preserve the composition. Equilibria among possible defect combinations were combined with appropriate equations of constraint to obtain defect concentrations as a function of temperature and possible deviation from the stoichiometric composition. As an application, site-energies of defects and solutes in AB and A_2B_3) systems were estimated using Miedema's empirical model, with A=(Ni, Pd, Pt) and B= (Al, Ga, In). Dominant equilibrium defects in the respective systems were found to be the "triple defect" (2V_A+ A_B) and "octal defect" (5V_A+ 3A_B). Site preferences were found to depend on concentrations of intrinsic defects as well as on site-energy differences, and results reveal how preferences generally depend on temperature and composition. Consider solute S which, based on site energies, prefers to replace atom B. It is found that S always occupies B-sites in B-deficient alloys. In B-rich alloys, however, S may or may not occupy B-sites, depending on site-energy differences and the formation energies of equilibrium defects. For a solute that prefers to replace atom A, analogous results are obtained but with A replacing B in the three preceding sentences. This work was supported in part by the NSF under grant DMR 96-12306.

Laser Raman Diagnostics in Subsonic and Supersonic Turbulent Jet Diffusion Flames.

NASA Astrophysics Data System (ADS)

Cheng, Tsarng-Sheng

1991-02-01

UV spontaneous vibrational Raman scattering combined with laser-induced predissociative fluorescence (LIPF) is developed for temperature and multi-species concentration measurements. For the first time, simultaneous measurements of temperature, major species (H_2, O_2, N_2, H_2O), and minor species (OH) concentrations are made with a "single" narrowband KrF excimer laser in subsonic and supersonic lifted turbulent hydrogen-air diffusion flames. The UV Raman system is calibrated with a flat -flame diffusion burner operated at several known equivalence ratios from fuel-lean to fuel-rich. Temperature measurements made by the ratio of Stokes/anti-Stokes signal and by the ideal gas law are compared. Single-shot uncertainties for temperature and concentration measurements are analyzed with photon statistics. Calibration constants and bandwidth factors are used in the data reduction program to arrive at temperature and species concentration measurements. UV Raman measurements in the subsonic lifted turbulent diffusion flame indicate that fuel and oxidizer are in rich, premixed, and unignited conditions in the center core of the lifted flame base. The unignited mixtures are due to rapid turbulent mixing that affects chemical reaction. Combustion occurs in an intermittent annular turbulent flame brush with strong finite-rate chemistry effects. The OH radical exists in sub-equilibrium and super-equilibrium concentrations. Major species and temperature are found with non-equilibrium values. Further downstream the super-equilibrium OH radicals decay toward equilibrium through slow three-body recombination reactions. In the supersonic lifted flame, a little reaction occurs upstream of the flame base, due to shock wave interactions and mixing with hot vitiated air. The strong turbulent mixing and total enthalpy fluctuations lead to temperature, major, and minor species concentrations with non-equilibrium values. Combustion occurs farther downstream of the lifted region. Slow three-body recombination reactions result in super-equilibrium OH concentrations that depress temperature below the equilibrium values. Near the equilibrium region, ambient air entrainment contaminates flame properties. These simultaneous measurements of temperature and multi-species concentrations allow a better understanding of the complex turbulence-chemistry interactions and provide information for the input and validation of CFD models.

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

PubMed Central

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

2001-01-01

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

Tidal Heating in Enceladus

NASA Astrophysics Data System (ADS)

Meyer, Jennifer; Wisdom, J.

2007-07-01

The heating in Enceladus in an equilibrium resonant configuration with other saturnian satellites can be estimated independently of the physical properties of Enceladus. Our results update the values obtained for the equilibrium tidal heating found by Lissauer et al. (1984) and Peale (2003). We find that equilibrium tidal heating cannot account for the heat that is observed to be coming from Enceladus, and current heating rates are even less for conventional estimates of the Love number for Enceladus. Even allowing for a much larger dynamic Love number, as can occur in viscoelastic models (Ross and Schubert, 1989), the equilibrium tidal heating is less than the heat observed to be coming from Enceladus. One resolution is that the tidal equilibrium is unstable and that the system oscillates about equilibrium. Yoder (1981) suggested that Enceladus might oscillate about equilibrium if the Q of Enceladus is stress dependent. An alternate suggestion was made by Ojakangas and Stevenson (1986), who emphasized the possible temperature dependence of Q. In these models Enceladus would now be releasing heat stored during a recent high eccentricity phase. However, we have shown that the Ojakangas and Stevenson model does not produce oscillations for parameters appropriate for Enceladus. Other low-order resonance configurations are possible for the saturnian satellites in the past. These include the 3:2 Mimas-Enceladus and the 3:4 Enceladus-Tethys resonances. The latter resonance has no equilibrium because the orbits are diverging, and the former has an equilibrium heating rate of only 0.48 GW. So equilibrium heating at past resonances is no more successful at explaining past resurfacing events than equilibrium heating is at explaining the present activity.

A polarizable dipole-dipole interaction model for evaluation of the interaction energies for N-H···O=C and C-H···O=C hydrogen-bonded complexes.

PubMed

Li, Shu-Shi; Huang, Cui-Ying; Hao, Jiao-Jiao; Wang, Chang-Sheng

2014-03-05

In this article, a polarizable dipole-dipole interaction model is established to estimate the equilibrium hydrogen bond distances and the interaction energies for hydrogen-bonded complexes containing peptide amides and nucleic acid bases. We regard the chemical bonds N-H, C=O, and C-H as bond dipoles. The magnitude of the bond dipole moment varies according to its environment. We apply this polarizable dipole-dipole interaction model to a series of hydrogen-bonded complexes containing the N-H···O=C and C-H···O=C hydrogen bonds, such as simple amide-amide dimers, base-base dimers, peptide-base dimers, and β-sheet models. We find that a simple two-term function, only containing the permanent dipole-dipole interactions and the van der Waals interactions, can produce the equilibrium hydrogen bond distances compared favorably with those produced by the MP2/6-31G(d) method, whereas the high-quality counterpoise-corrected (CP-corrected) MP2/aug-cc-pVTZ interaction energies for the hydrogen-bonded complexes can be well-reproduced by a four-term function which involves the permanent dipole-dipole interactions, the van der Waals interactions, the polarization contributions, and a corrected term. Based on the calculation results obtained from this polarizable dipole-dipole interaction model, the natures of the hydrogen bonding interactions in these hydrogen-bonded complexes are further discussed. Copyright © 2013 Wiley Periodicals, Inc.

Simplified Thermo-Chemical Modelling For Hypersonic Flow

NASA Astrophysics Data System (ADS)

Sancho, Jorge; Alvarez, Paula; Gonzalez, Ezequiel; Rodriguez, Manuel

2011-05-01

Hypersonic flows are connected with high temperatures, generally associated with strong shock waves that appear in such flows. At high temperatures vibrational degrees of freedom of the molecules may become excited, the molecules may dissociate into atoms, the molecules or free atoms may ionize, and molecular or ionic species, unimportant at lower temperatures, may be formed. In order to take into account these effects, a chemical model is needed, but this model should be simplified in order to be handled by a CFD code, but with a sufficient precision to take into account the physics more important. This work is related to a chemical non-equilibrium model validation, implemented into a commercial CFD code, in order to obtain the flow field around bodies in hypersonic flow. The selected non-equilibrium model is composed of seven species and six direct reactions together with their inverse. The commercial CFD code where the non- equilibrium model has been implemented is FLUENT. For the validation, the X38/Sphynx Mach 20 case is rebuilt on a reduced geometry, including the 1/3 Lref forebody. This case has been run in laminar regime, non catalytic wall and with radiative equilibrium wall temperature. The validated non-equilibrium model is applied to the EXPERT (European Experimental Re-entry Test-bed) vehicle at a specified trajectory point (Mach number 14). This case has been run also in laminar regime, non catalytic wall and with radiative equilibrium wall temperature.

Gas-kinetic unified algorithm for hypersonic flows covering various flow regimes solving Boltzmann model equation in nonequilibrium effect

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

Li, Zhihui; Ma, Qiang; Wu, Junlin

2014-12-09

Based on the Gas-Kinetic Unified Algorithm (GKUA) directly solving the Boltzmann model equation, the effect of rotational non-equilibrium is investigated recurring to the kinetic Rykov model with relaxation property of rotational degrees of freedom. The spin movement of diatomic molecule is described by moment of inertia, and the conservation of total angle momentum is taken as a new Boltzmann collision invariant. The molecular velocity distribution function is integrated by the weight factor on the internal energy, and the closed system of two kinetic controlling equations is obtained with inelastic and elastic collisions. The optimization selection technique of discrete velocity ordinatemore » points and numerical quadrature rules for macroscopic flow variables with dynamic updating evolvement are developed to simulate hypersonic flows, and the gas-kinetic numerical scheme is constructed to capture the time evolution of the discretized velocity distribution functions. The gas-kinetic boundary conditions in thermodynamic non-equilibrium and numerical procedures are studied and implemented by directly acting on the velocity distribution function, and then the unified algorithm of Boltzmann model equation involving non-equilibrium effect is presented for the whole range of flow regimes. The hypersonic flows involving non-equilibrium effect are numerically simulated including the inner flows of shock wave structures in nitrogen with different Mach numbers of 1.5-Ma-25, the planar ramp flow with the whole range of Knudsen numbers of 0.0009-Kn-10 and the three-dimensional re-entering flows around tine double-cone body.« less

A tightly coupled non-equilibrium model for inductively coupled radio-frequency plasmas

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

Munafò, A., E-mail: munafo@illinois.edu; Alfuhaid, S. A., E-mail: alfuhai2@illinois.edu; Panesi, M., E-mail: mpanesi@illinois.edu

2015-10-07

The objective of the present work is the development of a tightly coupled magneto-hydrodynamic model for inductively coupled radio-frequency plasmas. Non Local Thermodynamic Equilibrium (NLTE) effects are described based on a hybrid State-to-State approach. A multi-temperature formulation is used to account for thermal non-equilibrium between translation of heavy-particles and vibration of molecules. Excited electronic states of atoms are instead treated as separate pseudo-species, allowing for non-Boltzmann distributions of their populations. Free-electrons are assumed Maxwellian at their own temperature. The governing equations for the electro-magnetic field and the gas properties (e.g., chemical composition and temperatures) are written as a coupled systemmore » of time-dependent conservation laws. Steady-state solutions are obtained by means of an implicit Finite Volume method. The results obtained in both LTE and NLTE conditions over a broad spectrum of operating conditions demonstrate the robustness of the proposed coupled numerical method. The analysis of chemical composition and temperature distributions along the torch radius shows that: (i) the use of the LTE assumption may lead to an inaccurate prediction of the thermo-chemical state of the gas, and (ii) non-equilibrium phenomena play a significant role close the walls, due to the combined effects of Ohmic heating and macroscopic gradients.« less

Rural-urban migration including formal and informal workers in the urban sector: an agent-based numerical simulation study

NASA Astrophysics Data System (ADS)

Branco, Nilton; Oliveira, Tharnier; Silveira, Jaylson

2012-02-01

The goal of this work is to study rural-urban migration in the early stages of industrialization. We use an agent-based model and take into account the existence of informal and formal workers on the urban sector and possible migration movements, dependent on the agents' social and private utilities. Our agents are place on vertices of a square lattice, such that each vertex has only one agent. Rural, urban informal and urban formal workers are represented by different states of a three-state Ising model. At every step, a fraction a of the agents may change sectors or migrate. The total utility of a given agent is then calculated and compared to a random utility, in order to check if this agent turns into an actual migrant or changes sector. The dynamics is carried out until an equilibrium state is reached and equilibrium variables are then calculated and compared to available data. We find that a generalized Harris-Todaro condition is satisfied [1] on these equilibrium regimes, i.e, the ratio between expected wages between any pair of sectors reach a constant value. [4pt] [1] J. J. Silveira, A. L. Esp'indola and T. J. Penna, Physica A, 364, 445 (2006).

Local thermodynamic equilibrium for globally disequilibrium open systems under stress

NASA Astrophysics Data System (ADS)

Podladchikov, Yury

2016-04-01

Predictive modeling of far and near equilibrium processes is essential for understanding of patterns formation and for quantifying of natural processes that are never in global equilibrium. Methods of both equilibrium and non-equilibrium thermodynamics are needed and have to be combined. For example, predicting temperature evolution due to heat conduction requires simultaneous use of equilibrium relationship between internal energy and temperature via heat capacity (the caloric equation of state) and disequilibrium relationship between heat flux and temperature gradient. Similarly, modeling of rocks deforming under stress, reactions in system open for the porous fluid flow, or kinetic overstepping of the equilibrium reaction boundary necessarily needs both equilibrium and disequilibrium material properties measured under fundamentally different laboratory conditions. Classical irreversible thermodynamics (CIT) is the well-developed discipline providing the working recipes for the combined application of mutually exclusive experimental data such as density and chemical potential at rest under constant pressure and temperature and viscosity of the flow under stress. Several examples will be presented.

Self-consistent electro-opto-thermal model of quantum cascade lasers with coupled electron and phonon interactions far from equilibrium

NASA Astrophysics Data System (ADS)

Yousefvand, Hossein Reza

2017-12-01

A self-consistent model of quantum cascade lasers (QCLs) is presented here for the study of the QCL's behavior in the far from equilibrium conditions. The approach is developed by employing a number of physics-based models such as the carrier and photon rate equations, the energy balance equation, the heat transfer equation and a simplified rate equation for the creation and annihilation of nonequilibrium optical phonons. The temperature dependency of the relevant physical effects such as stimulated gain cross section, longitudinal optical (LO) phonons and hot-phonon generation rates are included in the model. Using the presented model, the static and transient device characteristics are calculated and analyzed for a wide range of heat sink temperatures. Besides the output characteristics, this model also provides a way to study the hot-phonon dynamics in the device, and to explore the electron temperature and thermal roll-over in the QCLs.

A Dynamical Analysis of a Piecewise Smooth Pest Control SI Model

NASA Astrophysics Data System (ADS)

Liu, Bing; Liu, Wanbo; Tao, Fennmei; Kang, Baolin; Cong, Jiguang

In this paper, we propose a piecewise smooth SI pest control system to model the process of spraying pesticides and releasing infectious pests. We assume that the pest population consists of susceptible pests and infectious pests, and that the disease spreads horizontally between pests. We take the susceptible pest as the control index on whether to implement chemical control and biological control strategies. Based on the theory of Filippov system, the sliding-mode domain and conditions for the existence of real equilibria, virtual equilibria, pseudo-equilibrium and boundary equilibria are given. Further, we show the global stability of real equilibria (or boundary equilibria) and pseudo-equilibrium. Our results can provide theoretical guidance for the problem of pest control.

Equilibrium swelling properties of polyampholytic hydrogels

NASA Astrophysics Data System (ADS)

English, Anthony E.; Mafé, Salvador; Manzanares, José A.; Yu, Xiahong; Grosberg, Alexander Yu.; Tanaka, Toyoichi

1996-06-01

The role of counter ions and ion dissociation in establishing the equilibrium swelling of balanced and unbalanced polyampholytic hydrogels has been investigated experimentally and theoretically. The swelling dependence on both the net charge offset and the external bath salt concentration has been examined using an acrylamide based polyampholytic hydrogels. By careful consideration of the swelling kinetics, we illustrate the effects of ion dissociation equilibria and counter ion shielding in polyampholytic hydrogels near their balance point where both polyelectrolyte and polyampholyte effects are present. The theory considers a Flory type swelling model where the Coulombic interactions between fixed ions in the hydrogel resemble those of an ionic solid with a Debye screening factor. Theoretical predictions from this model are in qualitative agreement with our experimental results.

Spreading dynamics of an e-commerce preferential information model on scale-free networks

NASA Astrophysics Data System (ADS)

Wan, Chen; Li, Tao; Guan, Zhi-Hong; Wang, Yuanmei; Liu, Xiongding

2017-02-01

In order to study the influence of the preferential degree and the heterogeneity of underlying networks on the spread of preferential e-commerce information, we propose a novel susceptible-infected-beneficial model based on scale-free networks. The spreading dynamics of the preferential information are analyzed in detail using the mean-field theory. We determine the basic reproductive number and equilibria. The theoretical analysis indicates that the basic reproductive number depends mainly on the preferential degree and the topology of the underlying networks. We prove the global stability of the information-elimination equilibrium. The permanence of preferential information and the global attractivity of the information-prevailing equilibrium are also studied in detail. Some numerical simulations are presented to verify the theoretical results.

Treatment model of dengue hemorrhagic fever infection in human body

NASA Astrophysics Data System (ADS)

Handayani, D.; Nuraini, N.; Primasari, N.; Wijaya, K. P.

2014-03-01

The treatment model of DHF presented in this paper involves the dynamic of five time-dependent compartments, i.e. susceptible, infected, free virus particle, immune cell, and haematocrit level. The treatment model is investigated based on normalization of haematocrit level, which is expressed as intravenous fluid infusion control. We analyze the stability of the disease free equilibrium and the endemic equilibrium. The numerical simulations will explain the dynamic of each compartment in human body. These results show particularly that infected compartment and free virus particle compartment are tend to be vanished in two weeks after the onset of dengue virus. However, these simulation results also show that without the treatment, the haematocrit level will decrease even though not up to the normal level. Therefore the effective haematocrit normalization should be done with the treatment control.

The Existence and Stability Analysis of the Equilibria in Dengue Disease Infection Model

NASA Astrophysics Data System (ADS)

Anggriani, N.; Supriatna, A. K.; Soewono, E.

2015-06-01

In this paper we formulate an SIR (Susceptible - Infective - Recovered) model of Dengue fever transmission with constant recruitment. We found a threshold parameter K0, known as the Basic Reproduction Number (BRN). This model has two equilibria, disease-free equilibrium and endemic equilibrium. By constructing suitable Lyapunov function, we show that the disease- free equilibrium is globally asymptotic stable whenever BRN is less than one and when it is greater than one, the endemic equilibrium is globally asymptotic stable. Numerical result shows the dynamic of each compartment together with effect of multiple bio-agent intervention as a control to the dengue transmission.

Temporal constraints on future accumulation-area loss of a major Arctic ice cap due to climate change (Vestfonna, Svalbard)

PubMed Central

Möller, Marco; Schneider, Christoph

2015-01-01

Arctic glaciers and ice caps are major contributors to past, present and future sea-level fluctuations. Continued global warming may eventually lead to the equilibrium line altitudes of these ice masses rising above their highest points, triggering unstoppable downwasting. This may feed future sea-level rise considerably. We here present projections for the timing of equilibrium-line loss at the major Arctic ice cap Vestfonna, Svalbard. The projections are based on spatially distributed climatic mass balance modelling driven by the outputs of multiple climate models from the Coupled Model Intercomparison Project Phase 5 (CMIP5) forced by the Representative Concentration Pathways (RCPs) 2.6, 4.5, 6.0 and 8.5. Results indicate strongly decreasing climatic mass balances over the 21st century for all RCPs considered. Glacier-wide mass-balance rates will drop down to −4 m a−1 w.e. (water equivalent) at a maximum. The date at which the equilibrium line rises above the summit of Vestfonna (630 m above sea level) is calculated to range between 2040 and 2150, depending on scenario. PMID:25628045

The case for an internal dynamics model versus equilibrium point control in human movement.

PubMed

Hinder, Mark R; Milner, Theodore E

2003-06-15

The equilibrium point hypothesis (EPH) was conceived as a means whereby the central nervous system could control limb movements by a relatively simple shift in equilibrium position without the need to explicitly compensate for task dynamics. Many recent studies have questioned this view with results that suggest the formation of an internal dynamics model of the specific task. However, supporters of the EPH have argued that these results are not incompatible with the EPH and that there is no reason to abandon it. In this study, we have tested one of the fundamental predictions of the EPH, namely, equifinality. Subjects learned to perform goal-directed wrist flexion movements while a motor provided assistance in proportion to the instantaneous velocity. It was found that the subjects stopped short of the target on the trials where the magnitude of the assistance was randomly decreased, compared to the preceding control trials (P = 0.003), i.e. equifinality was not achieved. This is contrary to the EPH, which predicts that final position should not be affected by external loads that depend purely on velocity. However, such effects are entirely consistent with predictions based on the formation of an internal dynamics model.

Assessment of two-temperature kinetic model for dissociating and weakly-ionizing nitrogen

NASA Technical Reports Server (NTRS)

Park, C.

1986-01-01

The validity of the author's two-temperature, chemical/kinetic model which the author has recently improved is assessed by comparing the calculated results with the existing experimental data for nitrogen in the dissociating and weakly ionizing regime produced behind a normal shock wave. The computer program Shock Tube Radiation Program (STRAP) based on the two-temperature model is used in calculating the flow properties behind the shock wave and the Nonequilibrium Air Radiation (NEQAIR) program, in determining the radiative characteristics of the flow. Both programs were developed earlier. Comparison is made between the calculated and the existing shock tube data on (1) spectra in the equilibrium region, (2) rotational temperature of the N2(+) B state, (3) vibrational temperature of the N2(+) B state, (4) electronic excitation temperature of the N2 B state, (5) the shape of time-variation of radiation intensities, (6) the times to reach the peak in radiation intensity and equilibrium, and (7) the ratio of nonequilibrium to equilibrium radiative heat fluxes. Good agreement is seen between the experimental data and the present calculation except for the vibrational temperature. A possible reason for the discrepancy is given.

A model-based approach to stabilizing crutch supported paraplegic standing by artificial hip joint stiffness.

PubMed

van der Spek, Jaap H; Veltink, Peter H; Hermens, Hermie J; Koopman, Bart F J M; Boom, Herman B K

2003-12-01

The prerequisites for stable crutch supported standing were analyzed in this paper. For this purpose, a biomechanical model of crutch supported paraplegic stance was developed assuming the patient was standing with extended knees. When using crutches during stance, the crutches will put a position constraint on the shoulder, thus reducing the number of degrees of freedom. Additional hip-joint stiffness was applied to stabilize the hip joint and, therefore, to stabilize stance. The required hip-joint stiffness for changing crutch placement and hip-joint offset angle was studied under static and dynamic conditions. Modeling results indicate that, by using additional hip-joint stiffness, stable crutch supported paraplegic standing can be achieved, both under static as well as dynamic situations. The static equilibrium postures and the stability under perturbations were calculated to be dependent on crutch placement and stiffness applied. However, postures in which the hip joint was in extension (C postures) appeared to the most stable postures. Applying at least 60 N x m/rad hip-joint stiffness gave stable equilibrium postures in all cases. Choosing appropriate hip-joint offset angles, the static equilibrium postures changed to more erect postures, without causing instability or excessive arm forces to occur.

Kinetics of Cation and Oxyanion Adsorption and Desorption on Ferrihydrite: Roles of Ferrihydrite Binding Sites and a Unified Model

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

Tian, Lei; Shi, Zhenqing; Lu, Yang

Understanding the kinetics of toxic ion reactions with ferrihydrite is crucial for predicting the dynamic behavior of contaminants in soil environments. In this study, the kinetics of As(V), Cr(VI), Cu, and Pb adsorption and desorption on ferrihydrite were investigated with a combination of laboratory macroscopic experiments, microscopic investigation and mechanistic modeling. The rates of As(V), Cr(VI), Cu, and Pb adsorption and desorption on ferrihydrite, as systematically studied using a stirred-flow method, was highly dependent on the reaction pH and metal concentrations and varied significantly among four metals. Spherical aberration-corrected scanning transmission electron microscopy (Cs-STEM) showed, at sub-nano scales, all fourmore » metals were distributed within the ferrihydrite particle aggregates homogeneously after adsorption reactions, with no evidence of surface diffusion-controlled processes. Based on experimental results, we developed a unifying kinetics model for both cation and oxyanion adsorption/desorption on ferrihydrite based on the mechanistic-based equilibrium model CD-MUSIC. Overall, the model described the kinetic results well, and we quantitatively demonstrated how the equilibrium properties of the cation and oxyanion binding to various ferrihydrite sites affected the adsorption and desorption rates. Our results provided a unifying quantitative modeling method for the kinetics of both cation and oxyanion adsorption/desorption on iron minerals.« less

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

NASA Technical Reports Server (NTRS)

Luttermoser, Donald G.; Johnson, Hollis R.

1992-01-01

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

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

Choi, Jeong

The research program reported here is focused on critical issues that represent conspicuous gaps in current understanding of rapid solidification, limiting our ability to predict and control microstructural evolution (i.e. morphological dynamics and microsegregation) at high undercooling, where conditions depart significantly from local equilibrium. More specifically, through careful application of phase-field modeling, using appropriate thin-interface and anti-trapping corrections and addressing important details such as transient effects and a velocity-dependent (i.e. adaptive) numerics, the current analysis provides a reasonable simulation-based picture of non-equilibrium solute partitioning and the corresponding oscillatory dynamics associated with single-phase rapid solidification and show that this method ismore » a suitable means for a self-consistent simulation of transient behavior and operating point selection under rapid growth conditions. Moving beyond the limitations of conventional theoretical/analytical treatments of non-equilibrium solute partitioning, these results serve to substantiate recent experimental findings and analytical treatments for single-phase rapid solidification. The departure from the equilibrium solid concentration at the solid-liquid interface was often observed during rapid solidification, and the energetic associated non-equilibrium solute partitioning has been treated in detail, providing possible ranges of interface concentrations for a given growth condition. Use of these treatments for analytical description of specific single-phase dendritic and cellular operating point selection, however, requires a model for solute partitioning under a given set of growth conditions. Therefore, analytical solute trapping models which describe the chemical partitioning as a function of steady state interface velocities have been developed and widely utilized in most of the theoretical investigations of rapid solidification. However, these solute trapping models are not rigorously verified due to the difficulty in experimentally measuring under rapid growth conditions. Moreover, since these solute trapping models include kinetic parameters which are difficult to directly measure from experiments, application of the solute trapping models or the associated analytic rapid solidification model is limited. These theoretical models for steady state rapid solidification which incorporate the solute trapping models do not describe the interdependency of solute diffusion, interface kinetics, and alloy thermodynamics. The phase-field approach allows calculating, spontaneously, the non-equilibrium growth effects of alloys and the associated time-dependent growth dynamics, without making the assumptions that solute partitioning is an explicit function of velocity, as is the current convention. In the research described here, by utilizing the phase-field model in the thin-interface limit, incorporating the anti-trapping current term, more quantitatively valid interface kinetics and solute diffusion across the interface are calculated. In order to sufficiently resolve the physical length scales (i.e. interface thickness and diffusion boundary length), grid spacings are continually adjusted in calculations. The full trajectories of transient planar growth dynamics under rapid directional solidification conditions with different pulling velocities are described. As a validation of a model, the predicted steady state conditions are consistent with the analytic approach for rapid growth. It was confirmed that rapid interface dynamics exhibits the abrupt acceleration of the planar front when the effect of the non-equilibrium solute partitioning at the interface becomes signi ficant. This is consistent with the previous linear stability analysis for the non-equilibrium interface dynamics. With an appropriate growth condition, the continuous oscillation dynamics was able to be simulated using continually adjusting grid spacings. This oscillatory dynamics including instantaneous jump of interface velocities are consistent with a previous phenomenological model by and a numerical investigation, which may cause the formation of banded structures. Additionally, the selection of the steady state growth dynamics in the highly undercooled melt is demonstrated. The transition of the growth morphology, interface velocity selection, and solute trapping phenomenon with increasing melt supersaturations was described by the phase-field simulation. The tip selection for the dendritic growth was consistent with Ivantsov's function, and the non-equilibrium chemical partitioning behavior shows good qualitative agreement with the Aziz's solute trapping model even though the model parameter(V D) remains as an arbitrary constant. This work is able to show the possibility of comprehensive description of rapid alloy growth over the entire time-dependent non-equilibrium phenomenon.« less

Ignition conditions relaxation for central hot-spot ignition with an ion-electron non-equilibrium model

NASA Astrophysics Data System (ADS)

Fan, Zhengfeng; Liu, Jie

2016-10-01

We present an ion-electron non-equilibrium model, in which the hot-spot ion temperature is higher than its electron temperature so that the hot-spot nuclear reactions are enhanced while energy leaks are considerably reduced. Theoretical analysis shows that the ignition region would be significantly enlarged in the hot-spot rhoR-T space as compared with the commonly used equilibrium model. Simulations show that shocks could be utilized to create and maintain non-equilibrium conditions within the hot spot, and the hot-spot rhoR requirement is remarkably reduced for achieving self-heating. In NIF high-foot implosions, it is observed that the x-ray enhancement factors are less than unity, which is not self-consistent and is caused by assuming Te =Ti. And from this non-consistency, we could infer that ion-electron non-equilibrium exists in the high-foot implosions and the ion temperature could be 9% larger than the equilibrium temperature.

Non-equilibrium phase transitions in a driven-dissipative system of interacting bosons

NASA Astrophysics Data System (ADS)

Young, Jeremy T.; Foss-Feig, Michael; Gorshkov, Alexey V.; Maghrebi, Mohammad F.

2017-04-01

Atomic, molecular, and optical systems provide unique opportunities to study simple models of driven-dissipative many-body quantum systems. Typically, one is interested in the resultant steady state, but the non-equilibrium nature of the physics involved presents several problems in understanding its behavior theoretically. Recently, it has been shown that in many of these models, it is possible to map the steady-state phase transitions onto classical equilibrium phase transitions. In the language of Keldysh field theory, this relation typically only becomes apparent after integrating out massive fields near the critical point, leaving behind a single massless field undergoing near-equilibrium dynamics. In this talk, we study a driven-dissipative XXZ bosonic model and discover critical points at which two fields become gapless. Each critical point separates three different possible phases: a uniform phase, an anti-ferromagnetic phase, and a limit cycle phase. Furthermore, a description in terms of an equilibrium phase transition does not seem possible, so the associated phase transitions appear to be inherently non-equilibrium.

Radiation-induced equilibrium is a balance between tumor cell proliferation and T cell-mediated killing

PubMed Central

Liang, Hua; Deng, Liufu; Chmura, Steven; Burnette, Byron; Liadis, Nicole; Darga, Thomas; Beckett, Michael A.; Lingen, Mark W.; Witt, MaryEllyn; Weichselbaum, Ralph R.; Fu, Yang-Xin

2013-01-01

Local failures following radiation therapy are multifactorial and the contributions of the tumor and the host are complex. Current models of tumor equilibrium suggest that a balance exists between cell birth and cell death due to insufficient angiogenesis, immune effects, or intrinsic cellular factors. We investigated whether host immune responses contribute to radiation induced tumor equilibrium in animal models. We report an essential role for immune cells and their cytokines in suppressing tumor cell regrowth in two experimental animal model systems. Depletion of T cells or neutralization of interferon-gamma reversed radiation-induced equilibrium leading to tumor regrowth. We also demonstrate that PD-L1 blockade augments T cell responses leading to rejection of tumors in radiation induced equilibrium. We identify an active interplay between tumor cells and immune cells that occurs in radiation-induced tumor equilibrium and suggest a potential role for disruption of the PD-L1/PD-1 axis in increasing local tumor control. PMID:23630355

On the Kubo-Greenwood model for electron conductivity

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

Use of Physicochemical Parameters to Assess the Environmental Fate of Organic Pollutants: The Fugacity Model

ERIC Educational Resources Information Center

Domenech, Xavier; Ayllon, Jose Antonio; Peral, Jose

2006-01-01

The environmental fate and behavior of different organic pollutants based on the qualitative analysis of thermodynamic and kinetic data is presented. The Fugacity model allows the use of different partition constants in an easy way, to determine the distribution of chemical between different phases in equilibrium of an environmental system.

Acid-base equilibrium dynamics in methanol and dimethyl sulfoxide probed by two-dimensional infrared spectroscopy.

PubMed

Lee, Chiho; Son, Hyewon; Park, Sungnam

2015-07-21

Two-dimensional infrared (2DIR) spectroscopy, which has been proven to be an excellent experimental method for studying thermally-driven chemical processes, was successfully used to investigate the acid dissociation equilibrium of HN3 in methanol (CH3OH) and dimethyl sulfoxide (DMSO) for the first time. Our 2DIR experimental results indicate that the acid-base equilibrium occurs on picosecond timescales in CH3OH but that it occurs on much longer timescales in DMSO. Our results imply that the different timescales of the acid-base equilibrium originate from different proton transfer mechanisms between the acidic (HN3) and basic (N3(-)) species in CH3OH and DMSO. In CH3OH, the acid-base equilibrium is assisted by the surrounding CH3OH molecules which can directly donate H(+) to N3(-) and accept H(+) from HN3 and the proton migrates through the hydrogen-bonded chain of CH3OH. On the other hand, the acid-base equilibrium in DMSO occurs through the mutual diffusion of HN3 and N3(-) or direct proton transfer. Our 2DIR experimental results corroborate different proton transfer mechanisms in the acid-base equilibrium in protic (CH3OH) and aprotic (DMSO) solvents.

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

DOT National Transportation Integrated Search

1976-03-01

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

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

DOE PAGES

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

2015-08-04

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. Importantmore » 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.« less

Equilibrium Molecular Thermodynamics from Kirkwood Sampling

PubMed Central

2015-01-01

We present two methods for barrierless equilibrium sampling of molecular systems based on the recently proposed Kirkwood method (J. Chem. Phys.2009, 130, 134102). Kirkwood sampling employs low-order correlations among internal coordinates of a molecule for random (or non-Markovian) sampling of the high dimensional conformational space. This is a geometrical sampling method independent of the potential energy surface. The first method is a variant of biased Monte Carlo, where Kirkwood sampling is used for generating trial Monte Carlo moves. Using this method, equilibrium distributions corresponding to different temperatures and potential energy functions can be generated from a given set of low-order correlations. Since Kirkwood samples are generated independently, this method is ideally suited for massively parallel distributed computing. The second approach is a variant of reservoir replica exchange, where Kirkwood sampling is used to construct a reservoir of conformations, which exchanges conformations with the replicas performing equilibrium sampling corresponding to different thermodynamic states. Coupling with the Kirkwood reservoir enhances sampling by facilitating global jumps in the conformational space. The efficiency of both methods depends on the overlap of the Kirkwood distribution with the target equilibrium distribution. We present proof-of-concept results for a model nine-atom linear molecule and alanine dipeptide. PMID:25915525

LONG-TERM STABLE EQUILIBRIA FOR SYNCHRONOUS BINARY ASTEROIDS

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

Jacobson, Seth A.; Scheeres, Daniel J.

Synchronous binary asteroids may exist in a long-term stable equilibrium, where the opposing torques from mutual body tides and the binary YORP (BYORP) effect cancel. Interior of this equilibrium, mutual body tides are stronger than the BYORP effect and the mutual orbit semimajor axis expands to the equilibrium; outside of the equilibrium, the BYORP effect dominates the evolution and the system semimajor axis will contract to the equilibrium. If the observed population of small (0.1-10 km diameter) synchronous binaries are in static configurations that are no longer evolving, then this would be confirmed by a null result in the observationalmore » tests for the BYORP effect. The confirmed existence of this equilibrium combined with a shape model of the secondary of the system enables the direct study of asteroid geophysics through the tidal theory. The observed synchronous asteroid population cannot exist in this equilibrium if described by the canonical 'monolithic' geophysical model. The 'rubble pile' geophysical model proposed by Goldreich and Sari is sufficient, however it predicts a tidal Love number directly proportional to the radius of the asteroid, while the best fit to the data predicts a tidal Love number inversely proportional to the radius. This deviation from the canonical and Goldreich and Sari models motivates future study of asteroid geophysics. Ongoing BYORP detection campaigns will determine whether these systems are in an equilibrium, and future determination of secondary shapes will allow direct determination of asteroid geophysical parameters.« less

Equilibrium nuclear ensembles taking into account vaporization of hot nuclei in dense stellar matter

NASA Astrophysics Data System (ADS)

Furusawa, Shun; Mishustin, Igor

2018-02-01

We investigate the high-temperature effect on the nuclear matter that consists of mixture of nucleons and all nuclei in the dense and hot stellar environment. The individual nuclei are described within the compressible-liquid-drop model that is based on Skyrme interactions for bulk energies and that takes into account modifications of the surface and Coulomb energies at finite temperatures and densities. The free-energy density is minimized with respect to the individual equilibrium densities of all heavy nuclei and the nuclear composition. We find that their optimized equilibrium densities become smaller and smaller at high temperatures because of the increase in thermal contributions to bulk free energies and the reduction of surface energies. The neutron-rich nuclei become unstable and disappear one after another at given temperatures. The calculations are performed for two sets of model parameters leading to different values of the slope parameter in the nuclear-symmetry energy. It is found that the larger slope parameter reduces the equilibrium densities and the melting temperatures. We also compare the proposed model with some other approaches and find that the mass fractions of heavy nuclei in the previous calculations that omit vaporization are underestimated at T ≲10 MeV and overestimated at T ≳10 MeV. The further sophistication of calculations of nuclear vaporization and of light clusters would be required to construct the equation of state for explosive astrophysical phenomena.

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

NASA Astrophysics Data System (ADS)

Gupta, Shamik

2017-10-01

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

Near-equilibrium desorption of helium films

NASA Astrophysics Data System (ADS)

Weimer, M.; Housley, R. M.; Goodstein, D. L.

1987-10-01

The thermal desorption of helium films in the presence of their equilibrium vapor is studied experimentally for small but rapid departures from ambient temperature. The results are analyzed within the framework of a quasithermodynamic phenomenological model based on detailed balance. Under the usual experimental conditions, isothermal desorption at the temperature of the substrate is a general prediction of the model which seems to be substantiated. For realistic adsorption isotherms the time evolution of the net desorption flux nevertheless appears to be governed by a highly nonlinear equation. In such circumstances, a number of characteristic relaxation times may be identified. These time scales are distinct from, and in general unrelated to, the coverage-dependent mean lifetime of an atom on the surface. To characterize the overall nonlinear evolution towards steady state, a global time scale, defined in terms of both initial- and steady-state properties, is introduced to summarize the experimental data. Internal evidence suggests a criterion for judging when collisions among desorbed atoms are unimportant. When this condition is satisfied, data for near-equilibrium desorption agree well with the predictions of the model. Combining our results with earlier data at higher substrate temperatures and different ambient conditions, the overall picture is consistent with scaling properties implied by the theory. We show that the values of the parameters deduced from a Frenkel-Arrhenius parametrization of the global relaxation times, as well as a variety of other aspects of desorption kinetics, are actually consequences of the shape of the equilibrium adsorption isotherm.

Game Design and Analysis for Price-Based Demand Response: An Aggregate Game Approach.

PubMed

Ye, Maojiao; Hu, Guoqiang

2016-02-18

In this paper, an aggregate game is adopted for the modeling and analysis of energy consumption control in smart grid. Since the electricity users' cost functions depend on the aggregate energy consumption, which is unknown to the end users, an average consensus protocol is employed to estimate it. By neighboring communication among the users about their estimations on the aggregate energy consumption, Nash seeking strategies are developed. Convergence properties are explored for the proposed Nash seeking strategies. For energy consumption game that may have multiple isolated Nash equilibria, a local convergence result is derived. The convergence is established by utilizing singular perturbation analysis and Lyapunov stability analysis. Energy consumption control for a network of heating, ventilation, and air conditioning systems is investigated. Based on the uniqueness of the Nash equilibrium, it is shown that the players' actions converge to a neighborhood of the unique Nash equilibrium nonlocally. More specially, if the unique Nash equilibrium is an inner Nash equilibrium, an exponential convergence result is obtained. Energy consumption game with stubborn players is studied. In this case, the actions of the rational players can be driven to a neighborhood of their best response strategies by using the proposed method. Numerical examples are presented to verify the effectiveness of the proposed methods.

Energy transfer between two vacuum-gapped metal plates: Coulomb fluctuations and electron tunneling

NASA Astrophysics Data System (ADS)

Zhang, Zu-Quan; Lü, Jing-Tao; Wang, Jian-Sheng

2018-05-01

Recent experimental measurements for near-field radiative heat transfer between two bodies have been able to approach the gap distance within 2 nm , where the contributions of Coulomb fluctuation and electron tunneling are comparable. Using the nonequilibrium Green's function method in the G0W0 approximation, based on a tight-binding model, we obtain for the energy current a Caroli formula from the Meir-Wingreen formula in the local equilibrium approximation. Also, the Caroli formula is consistent with the evanescent part of the heat transfer from the theory of fluctuational electrodynamics. We go beyond the local equilibrium approximation to study the energy transfer in the crossover region from electron tunneling to Coulomb fluctuation based on a numerical calculation.

Polydimethylsiloxane-air partition ratios for semi-volatile organic compounds by GC-based measurement and COSMO-RS estimation: Rapid measurements and accurate modelling.

PubMed

Okeme, Joseph O; Parnis, J Mark; Poole, Justen; Diamond, Miriam L; Jantunen, Liisa M

2016-08-01

Polydimethylsiloxane (PDMS) shows promise for use as a passive air sampler (PAS) for semi-volatile organic compounds (SVOCs). To use PDMS as a PAS, knowledge of its chemical-specific partitioning behaviour and time to equilibrium is needed. Here we report on the effectiveness of two approaches for estimating the partitioning properties of polydimethylsiloxane (PDMS), values of PDMS-to-air partition ratios or coefficients (KPDMS-Air), and time to equilibrium of a range of SVOCs. Measured values of KPDMS-Air, Exp' at 25 °C obtained using the gas chromatography retention method (GC-RT) were compared with estimates from a poly-parameter free energy relationship (pp-FLER) and a COSMO-RS oligomer-based model. Target SVOCs included novel flame retardants (NFRs), polybrominated diphenyl ethers (PBDEs), polycyclic aromatic hydrocarbons (PAHs), organophosphate flame retardants (OPFRs), polychlorinated biphenyls (PCBs) and organochlorine pesticides (OCPs). Significant positive relationships were found between log KPDMS-Air, Exp' and estimates made using the pp-FLER model (log KPDMS-Air, pp-LFER) and the COSMOtherm program (log KPDMS-Air, COSMOtherm). The discrepancy and bias between measured and predicted values were much higher for COSMO-RS than the pp-LFER model, indicating the anticipated better performance of the pp-LFER model than COSMO-RS. Calculations made using measured KPDMS-Air, Exp' values show that a PDMS PAS of 0.1 cm thickness will reach 25% of its equilibrium capacity in ∼1 day for alpha-hexachlorocyclohexane (α-HCH) to ∼ 500 years for tris (4-tert-butylphenyl) phosphate (TTBPP), which brackets the volatility range of all compounds tested. The results presented show the utility of GC-RT method for rapid and precise measurements of KPDMS-Air. Copyright © 2016. Published by Elsevier Ltd.

Phylogenies support out-of-equilibrium models of biodiversity.

PubMed

Manceau, Marc; Lambert, Amaury; Morlon, Hélène

2015-04-01

There is a long tradition in ecology of studying models of biodiversity at equilibrium. These models, including the influential Neutral Theory of Biodiversity, have been successful at predicting major macroecological patterns, such as species abundance distributions. But they have failed to predict macroevolutionary patterns, such as those captured in phylogenetic trees. Here, we develop a model of biodiversity in which all individuals have identical demographic rates, metacommunity size is allowed to vary stochastically according to population dynamics, and speciation arises naturally from the accumulation of point mutations. We show that this model generates phylogenies matching those observed in nature if the metacommunity is out of equilibrium. We develop a likelihood inference framework that allows fitting our model to empirical phylogenies, and apply this framework to various mammalian families. Our results corroborate the hypothesis that biodiversity dynamics are out of equilibrium. © 2015 John Wiley & Sons Ltd/CNRS.

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

ERIC Educational Resources Information Center

Bindel, Thomas H.

2012-01-01

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

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

PubMed Central

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

2013-01-01

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

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

PubMed

Kulasiri, Don

2011-01-01

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

The molecular basis of the effect of temperature on enzyme activity.

PubMed

Daniel, Roy M; Peterson, Michelle E; Danson, Michael J; Price, Nicholas C; Kelly, Sharon M; Monk, Colin R; Weinberg, Cristina S; Oudshoorn, Matthew L; Lee, Charles K

2009-12-23

Experimental data show that the effect of temperature on enzymes cannot be adequately explained in terms of a two-state model based on increases in activity and denaturation. The Equilibrium Model provides a quantitative explanation of enzyme thermal behaviour under reaction conditions by introducing an inactive (but not denatured) intermediate in rapid equilibrium with the active form. The temperature midpoint (Teq) of the rapid equilibration between the two forms is related to the growth temperature of the organism, and the enthalpy of the equilibrium (DeltaHeq) to its ability to function over various temperature ranges. In the present study, we show that the difference between the active and inactive forms is at the enzyme active site. The results reveal an apparently universal mechanism, independent of enzyme reaction or structure, based at or near the active site, by which enzymes lose activity as temperature rises, as opposed to denaturation which is global. Results show that activity losses below Teq may lead to significant errors in the determination of DeltaG*cat made on the basis of the two-state ('Classical') model, and the measured kcat will then not be a true indication of an enzyme's catalytic power. Overall, the results provide a molecular rationale for observations that the active site tends to be more flexible than the enzyme as a whole, and that activity losses precede denaturation, and provide a general explanation in molecular terms for the effect of temperature on enzyme activity.

Mathematical modeling of HIV-like particle assembly in vitro.

PubMed

Liu, Yuewu; Zou, Xiufen

2017-06-01

In vitro, the recombinant HIV-1 Gag protein can generate spherical particles with a diameter of 25-30 nm in a fully defined system. It has approximately 80 building blocks, and its intermediates for assembly are abundant in geometry. Accordingly, there are a large number of nonlinear equations in the classical model. Therefore, it is difficult to compute values of geometry parameters for intermediates and make the mathematical analysis using the model. In this work, we develop a new model of HIV-like particle assembly in vitro by using six-fold symmetry of HIV-like particle assembly to decrease the number of geometry parameters. This method will greatly reduce computational costs and facilitate the application of the model. Then, we prove the existence and uniqueness of the positive equilibrium solution for this model with 79 nonlinear equations. Based on this model, we derive the interesting result that concentrations of all intermediates at equilibrium are independent of three important parameters, including two microscopic on-rate constants and the size of nucleating structure. Before equilibrium, these three parameters influence the concentration variation rates of all intermediates. We also analyze the relationship between the initial concentration of building blocks and concentrations of all intermediates. Furthermore, the bounds of concentrations of free building blocks and HIV-like particles are estimated. These results will be helpful to guide HIV-like particle assembly experiments and improve our understanding of the assembly dynamics of HIV-like particles in vitro. Copyright © 2017 Elsevier Inc. All rights reserved.

Quasi-linear versus potential-based formulations of force-flux relations and the GENERIC for irreversible processes: comparisons and examples

NASA Astrophysics Data System (ADS)

Hütter, Markus; Svendsen, Bob

2013-11-01

An essential part in modeling out-of-equilibrium dynamics is the formulation of irreversible dynamics. In the latter, the major task consists in specifying the relations between thermodynamic forces and fluxes. In the literature, mainly two distinct approaches are used for the specification of force-flux relations. On the one hand, quasi-linear relations are employed, which are based on the physics of transport processes and fluctuation-dissipation theorems (de Groot and Mazur in Non-equilibrium thermodynamics, North Holland, Amsterdam, 1962, Lifshitz and Pitaevskii in Physical kinetics. Volume 10, Landau and Lifshitz series on theoretical physics, Pergamon Press, Oxford, 1981). On the other hand, force-flux relations are also often represented in potential form with the help of a dissipation potential (Šilhavý in The mechanics and thermodynamics of continuous media, Springer, Berlin, 1997). We address the question of how these two approaches are related. The main result of this presentation states that the class of models formulated by quasi-linear relations is larger than what can be described in a potential-based formulation. While the relation between the two methods is shown in general terms, it is demonstrated also with the help of three examples. The finding that quasi-linear force-flux relations are more general than dissipation-based ones also has ramifications for the general equation for non-equilibrium reversible-irreversible coupling (GENERIC: e.g., Grmela and Öttinger in Phys Rev E 56:6620-6632, 6633-6655, 1997, Öttinger in Beyond equilibrium thermodynamics, Wiley Interscience Publishers, Hoboken, 2005). This framework has been formulated and used in two different forms, namely a quasi-linear (Öttinger and Grmela in Phys Rev E 56:6633-6655, 1997, Öttinger in Beyond equilibrium thermodynamics, Wiley Interscience Publishers, Hoboken, 2005) and a dissipation potential-based (Grmela in Adv Chem Eng 39:75-129, 2010, Grmela in J Non-Newton Fluid Mech 165:980-986, 2010, Mielke in Continuum Mech Therm 23:233-256, 2011) form, respectively, relating the irreversible evolution to the entropy gradient. It is found that also in the case of GENERIC, the quasi-linear representation encompasses a wider class of phenomena as compared to the dissipation-based formulation. Furthermore, it is found that a potential exists for the irreversible part of the GENERIC if and only if one does for the underlying force-flux relations.

A model on CME/Flare initiation: Loss of Equilibrium caused by mass loss of quiescent prominences

NASA Astrophysics Data System (ADS)

Miley, George; Chon Nam, Sok; Kim, Mun Song; Kim, Jik Su

2015-08-01

Coronal Mass Ejections (CMEs) model should give an answer to enough energy storage for giant bulk plasma into interplanetary space to escape against the sun’s gravitation and its explosive eruption. Advocates of ‘Mass Loading’ model (e.g. Low, B. 1996, SP, 167, 217) suggested a simple mechanism of CME initiation, the loss of mass from a prominence anchoring magnetic flux rope, but they did not associate the mass loss with the loss of equilibrium. The catastrophic loss of equilibrium model is considered as to be a prospective CME/Flare model to explain sudden eruption of magnetic flux systems. Isenberg, P. A., et al (1993, ApJ, 417, 368)developed ideal magnetohydrodynamic theory of the magnetic flux rope to show occurrence of catastrophic loss of equilibrium according to increasing magnetic flux transported into corona.We begin with extending their study including gravity on prominence’s material to obtain equilibrium curves in case of given mass parameters, which are the strengths of the gravitational force compared with the characteristic magnetic force. Furthermore, we study quasi-static evolution of the system including massive prominence flux rope and current sheet below it to obtain equilibrium curves of prominence’s height according to decreasing mass parameter in a properly fixed magnetic environment. The curves show equilibrium loss behaviors to imply that mass loss result in equilibrium loss. Released fractions of magnetic energy are greater than corresponding zero-mass case. This eruption mechanism is expected to be able to apply to the eruptions of quiescent prominences, which is located in relatively weak magnetic environment with 105 km of scale length and 10G of photospheric magnetic field.

Dynamics of a Delayed HIV-1 Infection Model with Saturation Incidence Rate and CTL Immune Response

NASA Astrophysics Data System (ADS)

Guo, Ting; Liu, Haihong; Xu, Chenglin; Yan, Fang

2016-12-01

In this paper, we investigate the dynamics of a five-dimensional virus model incorporating saturation incidence rate, CTL immune response and three time delays which represent the latent period, virus production period and immune response delay, respectively. We begin this model by proving the positivity and boundedness of the solutions. Our model admits three possible equilibrium solutions, namely the infection-free equilibrium E0, the infectious equilibrium without immune response E1 and the infectious equilibrium with immune response E2. Moreover, by analyzing corresponding characteristic equations, the local stability of each of the feasible equilibria and the existence of Hopf bifurcation at the equilibrium point E2 are established, respectively. Further, by using fluctuation lemma and suitable Lyapunov functionals, it is shown that E0 is globally asymptotically stable when the basic reproductive numbers for viral infection R0 is less than unity. When the basic reproductive numbers for immune response R1 is less than unity and R0 is greater than unity, the equilibrium point E1 is globally asymptotically stable. Finally, some numerical simulations are carried out for illustrating the theoretical results.

A hierarchical analysis of terrestrial ecosystem model Biome-BGC: Equilibrium analysis and model calibration

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

Thornton, Peter E; Wang, Weile; Law, Beverly E.

2009-01-01

The increasing complexity of ecosystem models represents a major difficulty in tuning model parameters and analyzing simulated results. To address this problem, this study develops a hierarchical scheme that simplifies the Biome-BGC model into three functionally cascaded tiers and analyzes them sequentially. The first-tier model focuses on leaf-level ecophysiological processes; it simulates evapotranspiration and photosynthesis with prescribed leaf area index (LAI). The restriction on LAI is then lifted in the following two model tiers, which analyze how carbon and nitrogen is cycled at the whole-plant level (the second tier) and in all litter/soil pools (the third tier) to dynamically supportmore » the prescribed canopy. In particular, this study analyzes the steady state of these two model tiers by a set of equilibrium equations that are derived from Biome-BGC algorithms and are based on the principle of mass balance. Instead of spinning-up the model for thousands of climate years, these equations are able to estimate carbon/nitrogen stocks and fluxes of the target (steady-state) ecosystem directly from the results obtained by the first-tier model. The model hierarchy is examined with model experiments at four AmeriFlux sites. The results indicate that the proposed scheme can effectively calibrate Biome-BGC to simulate observed fluxes of evapotranspiration and photosynthesis; and the carbon/nitrogen stocks estimated by the equilibrium analysis approach are highly consistent with the results of model simulations. Therefore, the scheme developed in this study may serve as a practical guide to calibrate/analyze Biome-BGC; it also provides an efficient way to solve the problem of model spin-up, especially for applications over large regions. The same methodology may help analyze other similar ecosystem models as well.« less

Non-equilibrium Quasi-Chemical Nucleation Model

NASA Astrophysics Data System (ADS)

Gorbachev, Yuriy E.

2018-04-01

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

A rumor transmission model with incubation in social networks

NASA Astrophysics Data System (ADS)

Jia, Jianwen; Wu, Wenjiang

2018-02-01

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

Calculating Equilibrium Constants in the SnCl2-H2O-NaOH System According to Potentiometric Titration Data

NASA Astrophysics Data System (ADS)

Maskaeva, L. N.; Fedorova, E. A.; Yusupov, R. A.; Markov, V. F.

2018-05-01

The potentiometric titration of tin chloride SnCl2 is performed in the concentration range of 0.00009-1.1 mol/L with a solution of sodium hydroxide NaOH. According to potentiometric titration data based on modeling equilibria in the SnCl2-H2O-NaOH system, basic equations are generated for the main processes, and instability constants are calculated for the resulting hydroxo complexes and equilibrium constants of low-soluble tin(II) compounds. The data will be of interest for specialists in the field of theory of solutions.

Time-dependent chemo-electro-mechanical behavior of hydrogel-based structures

NASA Astrophysics Data System (ADS)

Leichsenring, Peter; Wallmersperger, Thomas

2018-03-01

Charged hydrogels are ionic polymer gels and belong to the class of smart materials. These gels are multiphasic materials which consist of a solid phase, a fluid phase and an ionic phase. Due to the presence of bound charges these materials are stimuli-responsive to electrical or chemical loads. The application of electrical or chemical stimuli as well as mechanical loads lead to a viscoelastic response. On the macroscopic scale, the response is governed by a local reversible release or absorption of water which, in turn, leads to a local decrease or increase of mass and a respective volume change. Furthermore, the chemo-electro-mechanical equilibrium of a hydrogel depends on the chemical composition of the gel and the surrounding solution bath. Due to the presence of bound charges in the hydrogel, this system can be understood as an osmotic cell where differences in the concentration of mobile ions in the gel and solution domain lead to an osmotic pressure difference. In the present work, a continuum-based numerical model is presented in order to describe the time-dependent swelling behavior of hydrogels. The numerical model is based on the Theory of Porous Media and captures the fluid-solid, fluid-ion and ion-ion interactions. As a direct consequence of the chemo-electro-mechanical equilibrium, the corresponding boundary conditions are defined following the equilibrium conditions. For the interaction of the hydrogel with surrounding mechanical structures, also respective jump condtions are formulated. Finaly, numerical results of the time-dependent behavior of a hydrogel-based chemo-sensor will be presented.

Algorithm based on the Thomson problem for determination of equilibrium structures of metal nanoclusters

NASA Astrophysics Data System (ADS)

Arias, E.; Florez, E.; Pérez-Torres, J. F.

2017-06-01

A new algorithm for the determination of equilibrium structures suitable for metal nanoclusters is proposed. The algorithm performs a stochastic search of the minima associated with the nuclear potential energy function restricted to a sphere (similar to the Thomson problem), in order to guess configurations of the nuclear positions. Subsequently, the guessed configurations are further optimized driven by the total energy function using the conventional gradient descent method. This methodology is equivalent to using the valence shell electron pair repulsion model in guessing initial configurations in the traditional molecular quantum chemistry. The framework is illustrated in several clusters of increasing complexity: Cu7, Cu9, and Cu11 as benchmark systems, and Cu38 and Ni9 as novel systems. New equilibrium structures for Cu9, Cu11, Cu38, and Ni9 are reported.

Algorithm based on the Thomson problem for determination of equilibrium structures of metal nanoclusters.

PubMed

Arias, E; Florez, E; Pérez-Torres, J F

2017-06-28

A new algorithm for the determination of equilibrium structures suitable for metal nanoclusters is proposed. The algorithm performs a stochastic search of the minima associated with the nuclear potential energy function restricted to a sphere (similar to the Thomson problem), in order to guess configurations of the nuclear positions. Subsequently, the guessed configurations are further optimized driven by the total energy function using the conventional gradient descent method. This methodology is equivalent to using the valence shell electron pair repulsion model in guessing initial configurations in the traditional molecular quantum chemistry. The framework is illustrated in several clusters of increasing complexity: Cu 7 , Cu 9 , and Cu 11 as benchmark systems, and Cu 38 and Ni 9 as novel systems. New equilibrium structures for Cu 9 , Cu 11 , Cu 38 , and Ni 9 are reported.

Stellar structure model in hydrostatic equilibrium in the context of f({\\mathscr{R}})-gravity

NASA Astrophysics Data System (ADS)

André, Raíla; Kremer, Gilberto M.

2017-12-01

In this work we present a stellar structure model from the f({\\mathscr{R}})-gravity point of view capable of describing some classes of stars (white dwarfs, brown dwarfs, neutron stars, red giants and the Sun). This model is based on f({\\mathscr{R}})-gravity field equations for f({\\mathscr{R}})={\\mathscr{R}}+{f}2{{\\mathscr{R}}}2, hydrostatic equilibrium equation and a polytropic equation of state. We compare the results obtained with those found by Newtonian theory. It has been observed that in these systems, where high curvature regimes emerge, stellar structure equations undergo modifications. Despite the simplicity of this model, the results are satisfactory. The estimated values of pressure, density and temperature of the stars are within those determined by observations. This f({\\mathscr{R}})-gravity model has proved to be necessary to describe stars with strong fields such as white dwarfs, neutron stars and brown dwarfs, while stars with weaker fields, such as red giants and the Sun, are best described by Newtonian theory.

Hierarchic plate and shell models based on p-extension

NASA Technical Reports Server (NTRS)

Szabo, Barna A.; Sahrmann, Glenn J.

1988-01-01

Formulations of finite element models for beams, arches, plates and shells based on the principle of virtual work was studied. The focus is on computer implementation of hierarchic sequences of finite element models suitable for numerical solution of a large variety of practical problems which may concurrently contain thin and thick plates and shells, stiffeners, and regions where three dimensional representation is required. The approximate solutions corresponding to the hierarchic sequence of models converge to the exact solution of the fully three dimensional model. The stopping criterion is based on: (1) estimation of the relative error in energy norm; (2) equilibrium tests, and (3) observation of the convergence of quantities of interest.

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

NASA Astrophysics Data System (ADS)

Benduhn, F.

2009-04-01

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

Clearing clouds of uncertainty

NASA Astrophysics Data System (ADS)

Zelinka, Mark D.; Randall, David A.; Webb, Mark J.; Klein, Stephen A.

2017-10-01

Since 1990, the wide range in model-based estimates of equilibrium climate warming has been attributed to disparate cloud responses to warming. However, major progress in our ability to understand, observe, and simulate clouds has led to the conclusion that global cloud feedback is likely positive.

Nanostructured Fe-Cr Alloys for Advanced Nuclear Energy Applications

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

Scattergood, Ronald O.

2016-04-26

We have completed research on the grain-size stabilization of model nanostructured Fe14Cr base alloys at high temperatures by the addition of non-equilibrium solutes. Fe14Cr base alloys are representative for nuclear reactor applications. The neutron flux in a nuclear reactor will generate He atoms that coalesce to form He bubbles. These can lead to premature failure of the reactor components, limiting their lifetime and increasing the cost and capacity for power generation. In order to mitigate such failures, Fe14Cr base alloys have been processed to contain very small nano-size oxide particles (less than 10 nm in size) that trap He atomsmore » and reduce bubble formation. Theoretical and experimental results indicate that the grain boundaries can also be very effective traps for He atoms and bubble formation. An optimum grain size will be less than 100 nm, ie., nanocrystalline alloys must be used. Powder metallurgy methods based on high-energy ball milling can produce Fe-Cr base nanocrystalline alloys that are suitable for nuclear energy applications. The problem with nanocrystalline alloys is that excess grain-boundary energy will cause grains to grow at higher temperatures and their propensity for He trapping will be lost. The nano-size oxide particles in current generation nuclear alloys provide some grain size stabilization by reducing grain-boundary mobility (Zener pinning – a kinetic effect). However the current mitigation strategy minimizing bubble formation is based primarily on He trapping by nano-size oxide particles. An alternate approach to nanoscale grain size stabilization has been proposed. This is based on the addition of small amounts of atoms that are large compared to the base alloy. At higher temperatures these will diffuse to the grain boundaries and will produce an equilibrium state for the grain size at higher temperatures (thermodynamic stabilization – an equilibrium effect). This would be preferred compared to a kinetic effect, which is not based on an equilibrium state. The PI and coworkers have developed thermodynamic-based models that can be used to select appropriate solute additions to Fe14Cr base alloys to achieve a contribution to grain-size stabilization and He bubble mitigation by the thermodynamic effect. All such models require approximations and the proposed research was aimed at alloy selection, processing and detailed atomic-level microstructure evaluations to establish the efficacy of the thermodynamic effect. The outcome of this research shows that appropriate alloy additions can produce a contribution from the thermodynamic stabilization effect. Furthermore, due to the oxygen typically present in nominally high purity elemental powders used for powder metallurgy processing, the optimum results obtained appeared as a synergistic combination of nano-size oxide particle pinning kinetic effect and the grain-boundary segregation thermodynamic effect.« less

A general equilibrium model of a production economy with asset markets

NASA Astrophysics Data System (ADS)

Raberto, Marco; Teglio, Andrea; Cincotti, Silvano

2006-10-01

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

Uptake of uranium from seawater by amidoxime-based polymeric adsorbent marine testing

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

Tsouris, C.; Kim, J.; Oyola, Y.

2013-07-01

Amidoxime-based polymer adsorbents in the form of functionalized fibers were prepared at the Oak Ridge National Laboratory (ORNL) and screened in laboratory experiments, in terms of uranium uptake capacity, using spiked uranium solution and seawater samples. Batch laboratory experiments conducted with 5-gallon seawater tanks provided equilibrium information. Based on results from 5-gallon experiments, the best adsorbent was selected for field-testing of uranium adsorption from seawater. Flow-through column tests have been performed at different marine sites to investigate the uranium uptake rate and equilibrium capacity under diverse biogeochemistry. The maximum amount of uranium uptake from seawater tests at Sequim, WA, wasmore » 3.3 mg U/g adsorbent after eight weeks of contact of the adsorbent with seawater. This amount was three times higher than the maximum adsorption capacity achieved in this study by a leading adsorbent developed by the Japan Atomic Energy Agency (JAEA), which was 1.1 mg U/g adsorbent at equilibrium. The initial uranium uptake rate of the ORNL adsorbent was 2.6 times higher than that of the JAEA adsorbent under similar conditions. A mathematical model derived from the mass balance of uranium was employed to describe the data. (authors)« less

Modeling multicomponent ion exchange equilibrium utilizing hydrous crystalline silicotitanates by a multiple interactive ion exchange site model

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

Zheng, Z.; Anthony, R.G.; Miller, J.E.

1997-06-01

An equilibrium multicomponent ion exchange model is presented for the ion exchange of group I metals by TAM-5, a hydrous crystalline silicotitanate. On the basis of the data from ion exchange and structure studies, the solid phase is represented as Na{sub 3}X instead of the usual form of NaX. By using this solid phase representation, the solid can be considered as an ideal phase. A set of model ion exchange reactions is proposed for ion exchange between H{sup +}, Na{sup +}, K{sup +}, Rb{sup +}, and Cs{sup +}. The equilibrium constants for these reactions were estimated from experiments with simplemore » ion exchange systems. Bromley`s model for activity coefficients of electrolytic solutions was used to account for liquid phase nonideality. Bromley`s model parameters for CsOH at high ionic strength and for NO{sub 2}{sup {minus}} and Al(OH){sub 4}{sup {minus}} were estimated in order to apply the model for complex waste simulants. The equilibrium compositions and distribution coefficients of counterions were calculated for complex simulants typical of DOE wastes by solving the equilibrium equations for the model reactions and material balance equations. The predictions match the experimental results within 10% for all of these solutions.« less

Anticipatory dynamics of biological systems: from molecular quantum states to evolution

NASA Astrophysics Data System (ADS)

Igamberdiev, Abir U.

2015-08-01

Living systems possess anticipatory behaviour that is based on the flexibility of internal models generated by the system's embedded description. The idea was suggested by Aristotle and is explicitly introduced to theoretical biology by Rosen. The possibility of holding the embedded internal model is grounded in the principle of stable non-equilibrium (Bauer). From the quantum mechanical view, this principle aims to minimize energy dissipation in expense of long relaxation times. The ideas of stable non-equilibrium were developed by Liberman who viewed living systems as subdivided into the quantum regulator and the molecular computer supporting coherence of the regulator's internal quantum state. The computational power of the cell molecular computer is based on the possibility of molecular rearrangements according to molecular addresses. In evolution, the anticipatory strategies are realized both as a precession of phylogenesis by ontogenesis (Berg) and as the anticipatory search of genetic fixation of adaptive changes that incorporates them into the internal model of genetic system. We discuss how the fundamental ideas of anticipation can be introduced into the basic foundations of theoretical biology.

LSENS, The NASA Lewis Kinetics and Sensitivity Analysis Code

NASA Technical Reports Server (NTRS)

Radhakrishnan, K.

2000-01-01

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

The NATA code: Theory and analysis, volume 1. [user manuals (computer programming) - gas dynamics, wind tunnels

NASA Technical Reports Server (NTRS)

Bade, W. L.; Yos, J. M.

1975-01-01

A computer program for calculating quasi-one-dimensional gas flow in axisymmetric and two-dimensional nozzles and rectangular channels is presented. Flow is assumed to start from a state of thermochemical equilibrium at a high temperature in an upstream reservoir. The program provides solutions based on frozen chemistry, chemical equilibrium, and nonequilibrium flow with finite reaction rates. Electronic nonequilibrium effects can be included using a two-temperature model. An approximate laminar boundary layer calculation is given for the shear and heat flux on the nozzle wall. Boundary layer displacement effects on the inviscid flow are considered also. Chemical equilibrium and transport property calculations are provided by subroutines. The code contains precoded thermochemical, chemical kinetic, and transport cross section data for high-temperature air, CO2-N2-Ar mixtures, helium, and argon. It provides calculations of the stagnation conditions on axisymmetric or two-dimensional models, and of the conditions on the flat surface of a blunt wedge. The primary purpose of the code is to describe the flow conditions and test conditions in electric arc heated wind tunnels.

Signal Propagation in Proteins and Relation to Equilibrium Fluctuations

PubMed Central

Chennubhotla, Chakra; Bahar, Ivet

2007-01-01

Elastic network (EN) models have been widely used in recent years for describing protein dynamics, based on the premise that the motions naturally accessible to native structures are relevant to biological function. We posit that equilibrium motions also determine communication mechanisms inherent to the network architecture. To this end, we explore the stochastics of a discrete-time, discrete-state Markov process of information transfer across the network of residues. We measure the communication abilities of residue pairs in terms of hit and commute times, i.e., the number of steps it takes on an average to send and receive signals. Functionally active residues are found to possess enhanced communication propensities, evidenced by their short hit times. Furthermore, secondary structural elements emerge as efficient mediators of communication. The present findings provide us with insights on the topological basis of communication in proteins and design principles for efficient signal transduction. While hit/commute times are information-theoretic concepts, a central contribution of this work is to rigorously show that they have physical origins directly relevant to the equilibrium fluctuations of residues predicted by EN models. PMID:17892319

Born energy, acid-base equilibrium, structure and interactions of end-grafted weak polyelectrolyte layers.

PubMed

Nap, R J; Tagliazucchi, M; Szleifer, I

2014-01-14

This work addresses the effect of the Born self-energy contribution in the modeling of the structural and thermodynamical properties of weak polyelectrolytes confined to planar and curved surfaces. The theoretical framework is based on a theory that explicitly includes the conformations, size, shape, and charge distribution of all molecular species and considers the acid-base equilibrium of the weak polyelectrolyte. Namely, the degree of charge in the polymers is not imposed but it is a local varying property that results from the minimization of the total free energy. Inclusion of the dielectric properties of the polyelectrolyte is important as the environment of a polymer layer is very different from that in the adjacent aqueous solution. The main effect of the Born energy contribution on the molecular organization of an end-grafted weak polyacid layer is uncharging the weak acid (or basic) groups and consequently decreasing the concentration of mobile ions within the layer. The magnitude of the effect increases with polymer density and, in the case of the average degree of charge, it is qualitatively equivalent to a small shift in the equilibrium constant for the acid-base equilibrium of the weak polyelectrolyte monomers. The degree of charge is established by the competition between electrostatic interactions, the polymer conformational entropy, the excluded volume interactions, the translational entropy of the counterions and the acid-base chemical equilibrium. Consideration of the Born energy introduces an additional energetic penalty to the presence of charged groups in the polyelectrolyte layer, whose effect is mitigated by down-regulating the amount of charge, i.e., by shifting the local-acid base equilibrium towards its uncharged state. Shifting of the local acid-base equilibrium and its effect on the properties of the polyelectrolyte layer, without considering the Born energy, have been theoretically predicted previously. Account of the Born energy leads to systematic, but in general small, corrections to earlier theoretical predictions describing the behavior of weak polyelectrolyte layers. However, polyelectrolyte uncharging results in a decrease in the concentration of counterions and inclusion of the Born Energy can result in a substantial decrease of the counterion concentration. The effect of considering the Born energy contribution is explored for end-grafted weak polyelectrolyte layers by calculating experimental observables which are known to depend on the presence of charges within the polyelectrolyte layer: inclusion of the Born energy contribution leads to a decrease in the capacitance of polyelectrolyte-modified electrodes, a decrease of conductivity of polyelectrolyte-modified nanopores and an increase in the repulsion exerted by a planar polyelectrolyte layer confined by an opposing wall.

Laser Induced Aluminum Surface Breakdown Model

NASA Technical Reports Server (NTRS)

Chen, Yen-Sen; Liu, Jiwen; Zhang, Sijun; Wang, Ten-See (Technical Monitor)

2002-01-01

Laser powered propulsion systems involve complex fluid dynamics, thermodynamics and radiative transfer processes. Based on an unstructured grid, pressure-based computational aerothermodynamics; platform, several sub-models describing such underlying physics as laser ray tracing and focusing, thermal non-equilibrium, plasma radiation and air spark ignition have been developed. This proposed work shall extend the numerical platform and existing sub-models to include the aluminum wall surface Inverse Bremsstrahlung (IB) effect from which surface ablation and free-electron generation can be initiated without relying on the air spark ignition sub-model. The following tasks will be performed to accomplish the research objectives.

Defining strategies to win in the Internet market

NASA Astrophysics Data System (ADS)

López, Luis; Sanjuán, Miguel A. F.

2001-12-01

This paper analyzes a model for the competition dynamics of web sites in the Internet, based on the Lotka-Volterra competition equations. This model shows the well known appearance of a winner-take-all characteristic and is based in the nonvalidity of traditional offer and demand equilibrium theory of these kinds of markets. From the stability analysis of the model, we establish a series of rules which are useful for defining strategies in the Internet market. One of the most important results that emerge from this simple model is the appearance of some unexpected phenomena related to the collaboration and competition between sites.

Incorporation of the equilibrium temperature approach in a Soil and Water Assessment Tool hydroclimatological stream temperature model

NASA Astrophysics Data System (ADS)

Du, Xinzhong; Shrestha, Narayan Kumar; Ficklin, Darren L.; Wang, Junye

2018-04-01

Stream temperature is an important indicator for biodiversity and sustainability in aquatic ecosystems. The stream temperature model currently in the Soil and Water Assessment Tool (SWAT) only considers the impact of air temperature on stream temperature, while the hydroclimatological stream temperature model developed within the SWAT model considers hydrology and the impact of air temperature in simulating the water-air heat transfer process. In this study, we modified the hydroclimatological model by including the equilibrium temperature approach to model heat transfer processes at the water-air interface, which reflects the influences of air temperature, solar radiation, wind speed and streamflow conditions on the heat transfer process. The thermal capacity of the streamflow is modeled by the variation of the stream water depth. An advantage of this equilibrium temperature model is the simple parameterization, with only two parameters added to model the heat transfer processes. The equilibrium temperature model proposed in this study is applied and tested in the Athabasca River basin (ARB) in Alberta, Canada. The model is calibrated and validated at five stations throughout different parts of the ARB, where close to monthly samplings of stream temperatures are available. The results indicate that the equilibrium temperature model proposed in this study provided better and more consistent performances for the different regions of the ARB with the values of the Nash-Sutcliffe Efficiency coefficient (NSE) greater than those of the original SWAT model and the hydroclimatological model. To test the model performance for different hydrological and environmental conditions, the equilibrium temperature model was also applied to the North Fork Tolt River Watershed in Washington, United States. The results indicate a reasonable simulation of stream temperature using the model proposed in this study, with minimum relative error values compared to the other two models. However, the NSE values were lower than those of the hydroclimatological model, indicating that more model verification needs to be done. The equilibrium temperature model uses existing SWAT meteorological data as input, can be calibrated using fewer parameters and less effort and has an overall better performance in stream temperature simulation. Thus, it can be used as an effective tool for predicting the changes in stream temperature regimes under varying hydrological and meteorological conditions. In addition, the impact of the stream temperature simulations on chemical reaction rates and concentrations was tested. The results indicate that the improved performance of the stream temperature simulation could significantly affect chemical reaction rates and the simulated concentrations, and the equilibrium temperature model could be a potential tool to model stream temperature in water quality simulations.

Non-equilibrium STLS approach to transport properties of single impurity Anderson model

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

Rezai, Raheleh, E-mail: R_Rezai@sbu.ac.ir; Ebrahimi, Farshad, E-mail: Ebrahimi@sbu.ac.ir

In this work, using the non-equilibrium Keldysh formalism, we study the effects of the electron–electron interaction and the electron-spin correlation on the non-equilibrium Kondo effect and the transport properties of the symmetric single impurity Anderson model (SIAM) at zero temperature by generalizing the self-consistent method of Singwi, Tosi, Land, and Sjolander (STLS) for a single-band tight-binding model with Hubbard type interaction to out of equilibrium steady-states. We at first determine in a self-consistent manner the non-equilibrium spin correlation function, the effective Hubbard interaction, and the double-occupancy at the impurity site. Then, using the non-equilibrium STLS spin polarization function in themore » non-equilibrium formalism of the iterative perturbation theory (IPT) of Yosida and Yamada, and Horvatic and Zlatic, we compute the spectral density, the current–voltage characteristics and the differential conductance as functions of the applied bias and the strength of on-site Hubbard interaction. We compare our spectral densities at zero bias with the results of numerical renormalization group (NRG) and depict the effects of the electron–electron interaction and electron-spin correlation at the impurity site on the aforementioned properties by comparing our numerical result with the order U{sup 2} IPT. Finally, we show that the obtained numerical results on the differential conductance have a quadratic universal scaling behavior and the resulting Kondo temperature shows an exponential behavior. -- Highlights: •We introduce for the first time the non-equilibrium method of STLS for Hubbard type models. •We determine the transport properties of SIAM using the non-equilibrium STLS method. •We compare our results with order-U2 IPT and NRG. •We show that non-equilibrium STLS, contrary to the GW and self-consistent RPA, produces the two Hubbard peaks in DOS. •We show that the method keeps the universal scaling behavior and correct exponential behavior of Kondo temperature.« less

Does the handicap principle explain the evolution of dimorphic ornaments?

PubMed

Számadó, Szabolcs; Penn, Dustin J

2018-04-01

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

Modelling cointegration and Granger causality network to detect long-term equilibrium and diffusion paths in the financial system.

PubMed

Gao, Xiangyun; Huang, Shupei; Sun, Xiaoqi; Hao, Xiaoqing; An, Feng

2018-03-01

Microscopic factors are the basis of macroscopic phenomena. We proposed a network analysis paradigm to study the macroscopic financial system from a microstructure perspective. We built the cointegration network model and the Granger causality network model based on econometrics and complex network theory and chose stock price time series of the real estate industry and its upstream and downstream industries as empirical sample data. Then, we analysed the cointegration network for understanding the steady long-term equilibrium relationships and analysed the Granger causality network for identifying the diffusion paths of the potential risks in the system. The results showed that the influence from a few key stocks can spread conveniently in the system. The cointegration network and Granger causality network are helpful to detect the diffusion path between the industries. We can also identify and intervene in the transmission medium to curb risk diffusion.

Modelling cointegration and Granger causality network to detect long-term equilibrium and diffusion paths in the financial system

PubMed Central

Huang, Shupei; Sun, Xiaoqi; Hao, Xiaoqing; An, Feng

2018-01-01

Microscopic factors are the basis of macroscopic phenomena. We proposed a network analysis paradigm to study the macroscopic financial system from a microstructure perspective. We built the cointegration network model and the Granger causality network model based on econometrics and complex network theory and chose stock price time series of the real estate industry and its upstream and downstream industries as empirical sample data. Then, we analysed the cointegration network for understanding the steady long-term equilibrium relationships and analysed the Granger causality network for identifying the diffusion paths of the potential risks in the system. The results showed that the influence from a few key stocks can spread conveniently in the system. The cointegration network and Granger causality network are helpful to detect the diffusion path between the industries. We can also identify and intervene in the transmission medium to curb risk diffusion. PMID:29657804

KTX circuit model and discharge waveform prediction

NASA Astrophysics Data System (ADS)

Bai, Wei; Lan, T.; Mao, W. Z.; You, W.; Li, H.; Liu, A. D.; Xie, J. L.; Wan, S. D.; Liu, W. D.; Yang, L.; Fu, P.; Xiao, C. J.; Ding, W. X.

2013-10-01

The Keda Torus eXperiment (KTX) is a constructing reversed field pinch (RFP) device in University of Science and Technology of China. The KTX power supply system includes the Ohmic heating, field shaping and toroidal power supply systems, which produce the Ohmic field, equilibrium field and toroidal field, respectively. The detailed circuit model will be introduced in this poster. Another purpose is to predict its discharge waveforms using the modified Bessel function mode (MBFM), which describes the evolution of plasma current and magnetic flux in RFP base on Taylor theory. Furthermore, the power supply requirements of external field shaping winding are also predicted in the model, which will be very helpful for the design of plasma equilibrium controlling system. Supported by ITER-China program (No. 2011GB106000), NNSFC (Nos. 10990210, 10990211, 10335060 and 10905057), CPSF (No. 20080440104), YIF (No. WK2030040019) and KIPCAS (No. kjcx-yw-n28).

Morphodynamic Modeling of the Lower Yellow River, China: Flux (Equilibrium) Form or Entrainment (Nonequilibrium) Form of Sediment Mass Conservation?

NASA Astrophysics Data System (ADS)

An, C.; Parker, G.; Ma, H.; Naito, K.; Moodie, A. J.; Fu, X.

2017-12-01

Models of river morphodynamics consist of three elements: (1) a treatment of flow hydraulics, (2) a formulation relating some aspect of sediment transport to flow hydraulics, and (3) a description of sediment conservation. In the case of unidirectional river flow, the Exner equation of sediment conservation is commonly described in terms of a flux-based formulation, in which bed elevation variation is related to the streamwise gradient of sediment transport rate. An alternate formulation of the Exner equation, however, is the entrainment-based formulation in which bed elevation variation is related to the difference between the entrainment rate of bed sediment into suspension and the deposition rate of suspended sediment onto the bed. In the flux-based formulation, sediment transport is regarded to be in a local equilibrium state (i.e., sediment transport rate locally equals sediment transport capacity). However, the entrainment-based formulation does not require this constraint; the sediment transport rate may lag in space and time behind the changing flow conditions. In modeling the fine-grained Lower Yellow River, it is usual to treat sediment conservation in terms of an entrainment-based (nonequilibrium) rather than a flux-based (equilibrium) formulation with the consideration that fine-grained sediment may be entrained at one place but deposited only at some distant location downstream. However, the differences in prediction between the two formulations are still not well known, and the entrainment formulation may not always be necessary for the Lower Yellow River. Here we study this problem by comparing the results of flux-based and entrainment-based morphodynamics under conditions typical of the Yellow River, using sediment transport equations specifically designed for the Lower Yellow River. We find, somewhat unexpectedly, that in a treatment of a 200-km reach using uniform sediment, there is little difference between the two formulations unless the sediment fall velocity is arbitrarily greatly reduced. A consideration of sediment mixtures, however, shows that the two formulations give very different patterns of grain sorting. We explain this in terms of the structures of the two Exner equations for sediment mixtures, and define conditions for applicability of each formulation.

Temperature-Dependent Estimation of Gibbs Energies Using an Updated Group-Contribution Method.

PubMed

Du, Bin; Zhang, Zhen; Grubner, Sharon; Yurkovich, James T; Palsson, Bernhard O; Zielinski, Daniel C

2018-06-05

Reaction-equilibrium constants determine the metabolite concentrations necessary to drive flux through metabolic pathways. Group-contribution methods offer a way to estimate reaction-equilibrium constants at wide coverage across the metabolic network. Here, we present an updated group-contribution method with 1) additional curated thermodynamic data used in fitting and 2) capabilities to calculate equilibrium constants as a function of temperature. We first collected and curated aqueous thermodynamic data, including reaction-equilibrium constants, enthalpies of reaction, Gibbs free energies of formation, enthalpies of formation, entropy changes of formation of compounds, and proton- and metal-ion-binding constants. Next, we formulated the calculation of equilibrium constants as a function of temperature and calculated the standard entropy change of formation (Δ f S ∘ ) using a model based on molecular properties. The median absolute error in estimating Δ f S ∘ was 0.013 kJ/K/mol. We also estimated magnesium binding constants for 618 compounds using a linear regression model validated against measured data. We demonstrate the improved performance of the current method (8.17 kJ/mol in median absolute residual) over the current state-of-the-art method (11.47 kJ/mol) in estimating the 185 new reactions added in this work. The efforts here fill in gaps for thermodynamic calculations under various conditions, specifically different temperatures and metal-ion concentrations. These, to our knowledge, new capabilities empower the study of thermodynamic driving forces underlying the metabolic function of organisms living under diverse conditions. Copyright © 2018 Biophysical Society. Published by Elsevier Inc. All rights reserved.

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Analysis of Hydrogen Generation through Thermochemical Gasification of Coconut Shell Using Thermodynamic Equilibrium Model Considering Char and Tar

PubMed Central

Rupesh, Shanmughom; Muraleedharan, Chandrasekharan; Arun, Palatel

2014-01-01

This work investigates the potential of coconut shell for air-steam gasification using thermodynamic equilibrium model. A thermodynamic equilibrium model considering tar and realistic char conversion was developed using MATLAB software to predict the product gas composition. After comparing it with experimental results the prediction capability of the model is enhanced by multiplying equilibrium constants with suitable coefficients. The modified model is used to study the effect of key process parameters like temperature, steam to biomass ratio, and equivalence ratio on product gas yield, composition, and heating value of syngas along with gasification efficiency. For a steam to biomass ratio of unity, the maximum mole fraction of hydrogen in the product gas is found to be 36.14% with a lower heating value of 7.49 MJ/Nm3 at a gasification temperature of 1500 K and equivalence ratio of 0.15. PMID:27433487

Analysis of Hydrogen Generation through Thermochemical Gasification of Coconut Shell Using Thermodynamic Equilibrium Model Considering Char and Tar.

PubMed

Rupesh, Shanmughom; Muraleedharan, Chandrasekharan; Arun, Palatel

2014-01-01

This work investigates the potential of coconut shell for air-steam gasification using thermodynamic equilibrium model. A thermodynamic equilibrium model considering tar and realistic char conversion was developed using MATLAB software to predict the product gas composition. After comparing it with experimental results the prediction capability of the model is enhanced by multiplying equilibrium constants with suitable coefficients. The modified model is used to study the effect of key process parameters like temperature, steam to biomass ratio, and equivalence ratio on product gas yield, composition, and heating value of syngas along with gasification efficiency. For a steam to biomass ratio of unity, the maximum mole fraction of hydrogen in the product gas is found to be 36.14% with a lower heating value of 7.49 MJ/Nm(3) at a gasification temperature of 1500 K and equivalence ratio of 0.15.

Computer program to solve two-dimensional shock-wave interference problems with an equilibrium chemically reacting air model

NASA Technical Reports Server (NTRS)

Glass, Christopher E.

1990-01-01

The computer program EASI, an acronym for Equilibrium Air Shock Interference, was developed to calculate the inviscid flowfield, the maximum surface pressure, and the maximum heat flux produced by six shock wave interference patterns on a 2-D, cylindrical configuration. Thermodynamic properties of the inviscid flowfield are determined using either an 11-specie, 7-reaction equilibrium chemically reacting air model or a calorically perfect air model. The inviscid flowfield is solved using the integral form of the conservation equations. Surface heating calculations at the impingement point for the equilibrium chemically reacting air model use variable transport properties and specific heat. However, for the calorically perfect air model, heating rate calculations use a constant Prandtl number. Sample calculations of the six shock wave interference patterns, a listing of the computer program, and flowcharts of the programming logic are included.

Computer program to solve two-dimensional shock-wave interference problems with an equilibrium chemically reacting air model

NASA Astrophysics Data System (ADS)

Glass, Christopher E.

1990-08-01

The computer program EASI, an acronym for Equilibrium Air Shock Interference, was developed to calculate the inviscid flowfield, the maximum surface pressure, and the maximum heat flux produced by six shock wave interference patterns on a 2-D, cylindrical configuration. Thermodynamic properties of the inviscid flowfield are determined using either an 11-specie, 7-reaction equilibrium chemically reacting air model or a calorically perfect air model. The inviscid flowfield is solved using the integral form of the conservation equations. Surface heating calculations at the impingement point for the equilibrium chemically reacting air model use variable transport properties and specific heat. However, for the calorically perfect air model, heating rate calculations use a constant Prandtl number. Sample calculations of the six shock wave interference patterns, a listing of the computer program, and flowcharts of the programming logic are included.

Stability of the thermodynamic equilibrium - A test of the validity of dynamic models as applied to gyroviscous perpendicular magnetohydrodynamics

NASA Astrophysics Data System (ADS)

Faghihi, Mustafa; Scheffel, Jan; Spies, Guenther O.

1988-05-01

Stability of the thermodynamic equilibrium is put forward as a simple test of the validity of dynamic equations, and is applied to perpendicular gyroviscous magnetohydrodynamics (i.e., perpendicular magnetohydrodynamics with gyroviscosity added). This model turns out to be invalid because it predicts exponentially growing Alfven waves in a spatially homogeneous static equilibrium with scalar pressure.

Equilibrium Temperatures and Albedos of Habitable Earth-Like Planets in a Coupled Atmosphere-Ocean GCM

NASA Technical Reports Server (NTRS)

Del Genio, Anthony; Way, Michael; Amundsen, David; Sohl, Linda; Fujii, Yuka; Ebihara, Yuka; Kiang, Nancy; Chandler, Mark; Aleinov, Igor; Kelley, Maxwell

2017-01-01

The potential habitability of detected exoplanets is typically assessed using the concept of equilibrium temperature (T[subscript] e) based on cloud-free 1-D models with assumed albedo equal to Earth's (0.3) to determine whether a planet lies in the habitable zone. Incident stellar flux appears to be a better metric for stars unlike the Sun. These estimates, however, ignore the effect of clouds on planetary albedo and the fact that the climates of synchronously rotating planets are not well predicted by 1-D models. Given that most planet candidates that will be detected in the next few years will be tidally locked and orbiting M stars, how might the habitable zone e tailored to better in-form characterization with scarce observing resources?

A Theoretically Informed Model for the Rheology of Entangled Block Copolymer Nanocomposites

NASA Astrophysics Data System (ADS)

Su, Yongrui; Ramirez-Hernandez, Abelardo; Peters, Brandon; de Pablo, Juan J.

2014-03-01

The addition of nanoparticles to block copolymer systems has been shown to have important effects on their equilibrium structure and properties. Less is known about the non-equilibrium behavior of block polymer nanocomposites. A new particle-based, theoretically informed coarse-grained model for multicomponent nanocomposites is proposed to examine the effects of nanoparticles on the rheology of entangled block copolymer melts. Entanglements are treated at the two-molecule level, through slip-springs that couple the dynamics of neighboring pairs of chains. The inclusion of slip-springs changes the polymer dynamics from unentangled to entangled. The nanoparticles are functionalized with short polymer chains that can entangle with the copolymers. We study the nonlinear rheology of the resulting nanocomposites under shear flow with a dissipative particle dynamics (DPD) thermostat.

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

NASA Astrophysics Data System (ADS)

Bina, C. R.

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

Insights into the equilibrium, kinetic and thermodynamics of nickel removal by environmental friendly Lansium domesticum peel biosorbent.

PubMed

Lam, Yun Fung; Lee, Lai Yee; Chua, Song Jun; Lim, Siew Shee; Gan, Suyin

2016-05-01

Lansium domesticum peel (LDP), a waste material generated from the fruit consumption, was evaluated as a biosorbent for nickel removal from aqueous media. The effects of dosage, contact time, initial pH, initial concentration and temperature on the biosorption process were investigated in batch experiments. Equilibrium data were fitted by the Langmuir, Freundlich, Temkin and Dubinin-Radushkevich models using nonlinear regression method with the best-fit model evaluated based on coefficient of determination (R(2)) and Chi-square (χ(2)). The best-fit isotherm was found to be the Langmuir model exhibiting R(2) very close to unity (0.997-0.999), smallest χ(2) (0.0138-0.0562) and largest biosorption capacity (10.1mg/g) at 30°C. Kinetic studies showed that the initial nickel removal was rapid with the equilibrium state established within 30min. Pseudo-second-order model was the best-fit kinetic model indicating the chemisorption nature of the biosorption process. Further data analysis by the intraparticle diffusion model revealed the involvement of several rate-controlling steps such as boundary layer and intraparticle diffusion. Thermodynamically, the process was exothermic, spontaneous and feasible. Regeneration studies indicated that LDP biosorbent could be regenerated using hydrochloric acid solution with up to 85% efficiency. The present investigation proved that LDP having no economic value can be used as an alternative eco-friendly biosorbent for remediation of nickel contaminated water. Copyright © 2016 Elsevier Inc. All rights reserved.

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

NASA Technical Reports Server (NTRS)

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

1988-01-01

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

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

NASA Astrophysics Data System (ADS)

Lanari, Pierre; Duesterhoeft, Erik

2016-04-01

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

Implications for Core Formation of the Earth from High Pressure-Temperature Au Partitioning Experiments

NASA Technical Reports Server (NTRS)

Danielson, L. R.; Sharp, T. G.; Hervig, R. L.

2005-01-01

Siderophile elements in the Earth.s mantle are depleted relative to chondrites. This is most pronounced for the highly siderophile elements (HSEs), which are approximately 400x lower than chondrites. Also remarkable is the relative chondritic abundances of the HSEs. This signature has been interpreted as representing their sequestration into an iron-rich core during the separation of metal from silicate liquids early in the Earth's history, followed by a late addition of chondritic material. Alternative efforts to explain this trace element signature have centered on element partitioning experiments at varying pressures, temperatures, and compositions (P-T-X). However, first results from experiments conducted at 1 bar did not match the observed mantle abundances, which motivated the model described above, a "late veneer" of chondritic material deposited on the earth and mixed into the upper mantle. Alternatively, the mantle trace element signature could be the result of equilibrium partitioning between metal and silicate in the deep mantle, under P-T-X conditions which are not yet completely identified. An earlier model determined that equilibrium between metal and silicate liquids could occur at a depth of approximately 700 km, 27(plus or minus 6) GPa and approximately 2000 (plus or minus 200) C, based on an extrapolation of partitioning data for a variety of moderately siderophile elements obtained at lower pressures and temperatures. Based on Ni-Co partitioning, the magma ocean may have been as deep as 1450 km. At present, only a small range of possible P-T-X trace element partitioning conditions has been explored, necessitating large extrapolations from experimental to mantle conditions for tests of equilibrium models. Our primary objective was to reduce or remove the additional uncertainty introduced by extrapolation by testing the equilibrium core formation hypothesis at P-T-X conditions appropriate to the mantle.

Consequences of Molecular-Scale Non-Equilibrium Activity on the Dynamics and Mechanics of Self-Assembled Actin-Based Structures and Materials

NASA Astrophysics Data System (ADS)

Marshall Mccall, Patrick

Living cells are hierarchically self-organized forms of active soft matter: molecules on the nanometer scale form functional structures and organelles on the micron scale, which then compose cells on the scale of 10s of microns. While the biological functions of intracellular organelles are defined by the composition and properties of the structures themselves, how those bulk properties emerge from the properties and interactions of individual molecules remains poorly understood. Actin, a globular protein which self-assembles into dynamic semi-flexible polymers, is the basic structural material of cells and the major component of many functional organelles. In this thesis, I have used purified actin as a model system to explore the interplay between molecular-scale dynamics and organelle-scale functionality, with particular focus on the role of molecular-scale non-equilibrium activity. One of the most canonical forms of molecular-scale non-equilibrium activity is that of mechanoenzymes, also called motor proteins. These proteins utilized the free energy liberated by hydrolysis of ATP to perform mechanical work, thereby introducing non-equilibrium "active" stresses on the molecular scale. Combining experiments with mathematical modeling, we demonstrate in this thesis that non-equilibrium motor activity is sufficient to drive self-organization and pattern formation of the multimeric actin-binding motor protein Myosin II on 1D reconstituted actomyosin bundles. Like myosin, actin is itself an ATPase. However, nono-equilibrium ATP hydrolysis on actin is known to regulate the stability and assembly kinetics of actin filaments rather than generate active stresses per se. At the level of single actin filaments, the inhomogeneous nucleotide composition generated along the filament length by hydrolysis directs binding of regulatory proteins like cofilin, which mediate filament disassembly and thereby accelerate actin filament turnover. The concequences of this non-equilibrium turnover on the steady-state properties of collections of filaments remained unclear. Here, I reconstituted tunable, non-equilibrium actin turnover dynamics in entangled solutions of actin filaments as a model of the actin cortex of living cells. We found that this non-equilibrium turnover decouples solution mechanics from microstructure, enabling structurally indistinguishable materials to behave effectively as either viscous fluids or elastic gels. Additionally, we employed computer simulations to identify the dynamical regime in which actin turnover controls the effective viscosity of 2D cross-linked actin networks in the presence of motors. Additionally, I examine in this thesis the localization and self-assembly of actin filaments in condensed liquid phases called polyelectrolyte coacervates as a model membrane-less organelle. We find that concentration of actin through spontaneous partitioning preferentially to the coacervate phase accelerates the assembly of filaments. These filaments then localize to the coacervate-bulk interface, generating particles with visco-elastic shells surrounding liquid cores. In this case, the properties of the condensed phase enable regulation of actin assembly dynamics.

A Library of ATMO Forward Model Transmission Spectra for Hot Jupiter Exoplanets

NASA Technical Reports Server (NTRS)

Goyal, Jayesh M.; Mayne, Nathan; Sing, David K.; Drummond, Benjamin; Tremblin, Pascal; Amundsen, David S.; Evans, Thomas; Carter, Aarynn L.; Spake, Jessica; Baraffe, Isabelle;

A library of ATMO forward model transmission spectra for hot Jupiter exoplanets

NASA Astrophysics Data System (ADS)

Goyal, Jayesh M.; Mayne, Nathan; Sing, David K.; Drummond, Benjamin; Tremblin, Pascal; Amundsen, David S.; Evans, Thomas; Carter, Aarynn L.; Spake, Jessica; Baraffe, Isabelle; Nikolov, Nikolay; Manners, James; Chabrier, Gilles; Hebrard, Eric

2018-03-01

We present a grid of forward model transmission spectra, adopting an isothermal temperature-pressure profile, alongside corresponding equilibrium chemical abundances for 117 observationally significant hot exoplanets (equilibrium temperatures of 547-2710 K). This model grid has been developed using a 1D radiative-convective-chemical equilibrium model termed ATMO, with up-to-date high-temperature opacities. We present an interpretation of observations of 10 exoplanets, including best-fitting parameters and χ2 maps. In agreement with previous works, we find a continuum from clear to hazy/cloudy atmospheres for this sample of hot Jupiters. The data for all the 10 planets are consistent with subsolar to solar C/O ratio, 0.005 to 10 times solar metallicity and water rather than methane-dominated infrared spectra. We then explore the range of simulated atmospheric spectra for different exoplanets, based on characteristics such as temperature, metallicity, C/O ratio, haziness and cloudiness. We find a transition value for the metallicity between 10 and 50 times solar, which leads to substantial changes in the transmission spectra. We also find a transition value of C/O ratio, from water to carbon species dominated infrared spectra, as found by previous works, revealing a temperature dependence of this transition point ranging from ˜0.56 to ˜1-1.3 for equilibrium temperatures from ˜900 to ˜2600 K. We highlight the potential of the spectral features of HCN and C2H2 to constrain the metallicities and C/O ratios of planets, using James Webb Space Telescope (JWST) observations. Finally, our entire grid (˜460 000 simulations) is publicly available and can be used directly with the JWST simulator PandExo for planning observations.

Clearing clouds of uncertainty

DOE PAGES

Zelinka, Mark D.; Randall, David A.; Webb, Mark J.; ...

2017-09-29

We report that since 1990, the wide range in model-based estimates of equilibrium climate warming has been attributed to disparate cloud responses to warming. However, major progress in our ability to understand, observe, and simulate clouds has led to the conclusion that global cloud feedback is likely positive.

Stability and Optimal Harvesting of Modified Leslie-Gower Predator-Prey Model

NASA Astrophysics Data System (ADS)

Toaha, S.; Azis, M. I.

2018-03-01

This paper studies a modified of dynamics of Leslie-Gower predator-prey population model. The model is stated as a system of first order differential equations. The model consists of one predator and one prey. The Holling type II as a predation function is considered in this model. The predator and prey populations are assumed to be beneficial and then the two populations are harvested with constant efforts. Existence and stability of the interior equilibrium point are analysed. Linearization method is used to get the linearized model and the eigenvalue is used to justify the stability of the interior equilibrium point. From the analyses, we show that under a certain condition the interior equilibrium point exists and is locally asymptotically stable. For the model with constant efforts of harvesting, cost function, revenue function, and profit function are considered. The stable interior equilibrium point is then related to the maximum profit problem as well as net present value of revenues problem. We show that there exists a certain value of the efforts that maximizes the profit function and net present value of revenues while the interior equilibrium point remains stable. This means that the populations can live in coexistence for a long time and also maximize the benefit even though the populations are harvested with constant efforts.

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

PubMed

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.

Local nature of impurity induced spin-orbit torques

NASA Astrophysics Data System (ADS)

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

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

Stability of nonuniform rotor blades in hover using a mixed formulation

NASA Technical Reports Server (NTRS)

Stephens, W. B.; Hodges, D. H.; Avila, J. H.; Kung, R. M.

1980-01-01

A mixed formulation for calculating static equilibrium and stability eigenvalues of nonuniform rotor blades in hover is presented. The static equilibrium equations are nonlinear and are solved by an accurate and efficient collocation method. The linearized perturbation equations are solved by a one step, second order integration scheme. The numerical results correlate very well with published results from a nearly identical stability analysis based on a displacement formulation. Slight differences in the results are traced to terms in the equations that relate moments to derivatives of rotations. With the present ordering scheme, in which terms of the order of squares of rotations are neglected with respect to unity, it is not possible to achieve completely equivalent models based on mixed and displacement formulations. The one step methods reveal that a second order Taylor expansion is necessary to achieve good convergence for nonuniform rotating blades. Numerical results for a hypothetical nonuniform blade, including the nonlinear static equilibrium solution, were obtained with no more effort or computer time than that required for a uniform blade.

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

PubMed

Joy, Mark; Jones, Simon

2005-08-01

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

Equation of state of detonation products based on statistical mechanical theory

NASA Astrophysics Data System (ADS)

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

2015-06-01

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

Equation of state of detonation products based on statistical mechanical theory

NASA Astrophysics Data System (ADS)

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

2013-06-01

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

[Petrological Analysis of Astrophysical Dust Analog Evolution

NASA Technical Reports Server (NTRS)

Rietmeijer, Frans J. M.

1997-01-01

This project "Petrological analysis of astrophysical dust analog evolution" was initiated to try to understand the vapor phase condensation, and the nature of the reaction products, in circumstellar environments, such as the solar nebula 4,500 Myrs ago, and in the interstellar medium. Telescope-based infrared [IR] spectroscopy offers a broad-scale inventory of the various types of dust in these environments but no details on small-scale variations in terms of chemistry and morphology and petrological phase relationships. Vapor phase condensation in these environments is almost certainly a non-equilibrium process. The main challenge to this research was to document the nature of this process that, based on astrophysical observations, seems to yield compositionally consistent materials. This observation may suggest a predictable character during non-equilibrium condensation. These astrophysical environments include two chemically distinct, that is, oxygen-rich and carbon-rich environments. The former is characterized by silicates the latter by carbon-bearing solids. According to cosmological models of stellar evolution circumstellar dust accreted into protoplanets wherein thermal and/or aqueous processes will alter the dust under initially, non-equilibrium conditions.

Continuous system modeling

NASA Technical Reports Server (NTRS)

Cellier, Francois E.

1991-01-01

A comprehensive and systematic introduction is presented for the concepts associated with 'modeling', involving the transition from a physical system down to an abstract description of that system in the form of a set of differential and/or difference equations, and basing its treatment of modeling on the mathematics of dynamical systems. Attention is given to the principles of passive electrical circuit modeling, planar mechanical systems modeling, hierarchical modular modeling of continuous systems, and bond-graph modeling. Also discussed are modeling in equilibrium thermodynamics, population dynamics, and system dynamics, inductive reasoning, artificial neural networks, and automated model synthesis.

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

NASA Astrophysics Data System (ADS)

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

2001-05-01

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

The NEUF-DIX space project - Non-EquilibriUm Fluctuations during DIffusion in compleX liquids.

PubMed

Baaske, Philipp; Bataller, Henri; Braibanti, Marco; Carpineti, Marina; Cerbino, Roberto; Croccolo, Fabrizio; Donev, Aleksandar; Köhler, Werner; Ortiz de Zárate, José M; Vailati, Alberto

2016-12-01

Diffusion and thermal diffusion processes in a liquid mixture are accompanied by long-range non-equilibrium fluctuations, whose amplitude is orders of magnitude larger than that of equilibrium fluctuations. The mean-square amplitude of the non-equilibrium fluctuations presents a scale-free power law behavior q -4 as a function of the wave vector q, but the divergence of the amplitude of the fluctuations at small wave vectors is prevented by the presence of gravity. In microgravity conditions the non-equilibrium fluctuations are fully developed and span all the available length scales up to the macroscopic size of the systems in the direction parallel to the applied gradient. Available theoretical models are based on linearized hydrodynamics and provide an adequate description of the statics and dynamics of the fluctuations in the presence of small temperature/concentration gradients and under stationary or quasi-stationary conditions. We describe a project aimed at the investigation of Non-EquilibriUm Fluctuations during DIffusion in compleX liquids (NEUF-DIX). The focus of the project is on the investigation in micro-gravity conditions of the non-equilibrium fluctuations in complex liquids, trying to tackle several challenging problems that emerged during the latest years, such as the theoretical predictions of Casimir-like forces induced by non-equilibrium fluctuations; the understanding of the non-equilibrium fluctuations in multi-component mixtures including a polymer, both in relation to the transport coefficients and to their behavior close to a glass transition; the understanding of the non-equilibrium fluctuations in concentrated colloidal suspensions, a problem closely related with the detection of Casimir forces; and the investigation of the development of fluctuations during transient diffusion. We envision to parallel these experiments with state-of-the-art multi-scale simulations.

Separated transonic airfoil flow calculations with a nonequilibrium turbulence model

NASA Technical Reports Server (NTRS)

King, L. S.; Johnson, D. A.

1985-01-01

Navier-Stokes transonic airfoil calculations based on a recently developed nonequilibrium, turbulence closure model are presented for a supercritical airfoil section at transonic cruise conditions and for a conventional airfoil section at shock-induced stall conditions. Comparisons with experimental data are presented which show that this nonequilibrium closure model performs significantly better than the popular Baldwin-Lomax and Cebeci-Smith equilibrium algebraic models when there is boundary-layer separation that results from the inviscid-viscous interactions.

Understanding the drug release mechanism from a montmorillonite matrix and its binary mixture with a hydrophilic polymer using a compartmental modelling approach

NASA Astrophysics Data System (ADS)

Choiri, S.; Ainurofiq, A.

2018-03-01

Drug release from a montmorillonite (MMT) matrix is a complex mechanism controlled by swelling mechanism of MMT and an interaction of drug and MMT. The aim of this research was to explain a suitable model of the drug release mechanism from MMT and its binary mixture with a hydrophilic polymer in the controlled release formulation based on a compartmental modelling approach. Theophylline was used as a drug model and incorporated into MMT and a binary mixture with hydroxyl propyl methyl cellulose (HPMC) as a hydrophilic polymer, by a kneading method. The dissolution test was performed and the modelling of drug release was assisted by a WinSAAM software. A 2 model was purposed based on the swelling capability and basal spacing of MMT compartments. The model evaluation was carried out to goodness of fit and statistical parameters and models were validated by a cross-validation technique. The drug release from MMT matrix regulated by a burst release mechanism of unloaded drug, swelling ability, basal spacing of MMT compartment, and equilibrium between basal spacing and swelling compartments. Furthermore, the addition of HPMC in MMT system altered the presence of swelling compartment and equilibrium between swelling and basal spacing compartment systems. In addition, a hydrophilic polymer reduced the burst release mechanism of unloaded drug.

Adsorption behavior of the (+/-)-Tröger's base enantiomers in the phase system of a silica-based packing coated with amylose tri(3,5-dimethyl carbamate) and 2-propanol and molecular modeling interpretation.

PubMed

Mihlbachler, Kathleen; De Jesús, Marco A; Kaczmarski, Krzysztof; Sepaniak, Michael J; Seidel-Morgenstern, Andreas; Guiochon, Georges

2006-04-28

The binary adsorption isotherms of the enantiomers of Tröger's base in the phase system made of Chiral Technologies ChiralPak AD [a silica-based packing coated with amylose tri(3,5-dimethyl carbamate)] as the chiral stationary phase (CSP) and 2-propanol as the mobile phase were measured by the perturbation method. The more retained enantiomer exhibits a S-shaped adsorption isotherm with a clear inflection point, the concentration of the less retained enantiomer having practically no competitive influence on this isotherm: In the entire range of concentrations studied, dq2/dC1 approximately 0. By contrast, the less retained enantiomer has a Langmuir adsorption isotherm when pure. At constant mobile phase concentrations, however, its equilibrium concentration in the adsorbed phase increases with increasing concentration of the more retained enantiomer and dq1/dC2 > 0. This cooperative adsorption behavior, opposed to the classical competitive behavior, is exceedingly rare but was clearly demonstrated in this case. Two adsorption isotherm equations that account for these physical observations were derived. They are based on the formation of an adsorbed multi-layer, as suggested by the isotherm data. The excellent agreement between the experimental overloaded elution profiles of binary mixtures and the profiles calculated with the equilibrium-dispersive model validates this binary isotherm model. The adsorption energies calculated by molecular mechanics (MM) and by molecular dynamics (MD) indicate that the chiral recognition arising from the different interactions between the functional groups of the CSP and the molecules of the Tröger's base enantiomers are mainly driven by their Van der Waals interactions. The MD data suggest that the interactions of the (-)-Tröger's base with the CSP are more favored by 8+/-(5) kJ/mol than those of (+)-Tröger's base. This difference seems to be a contributing factor to the increased retention of the - enantiomer on this chromatographic system. The modeling of the data also indicates that both enantiomers can form high stoichiometry complexes while binding onto the stationary phase, in agreement with the results of the equilibrium isotherm studies.

Ozone chemical equilibrium in the extended mesopause under the nighttime conditions

NASA Astrophysics Data System (ADS)

Belikovich, M. V.; Kulikov, M. Yu.; Grygalashvyly, M.; Sonnemann, G. R.; Ermakova, T. S.; Nechaev, A. A.; Feigin, A. M.

2018-01-01

For retrieval of atomic oxygen and atomic hydrogen via ozone observations in the extended mesopause region (∼70-100 km) under nighttime conditions, an assumption on photochemical equilibrium of ozone is often used in research. In this work, an assumption on chemical equilibrium of ozone near mesopause region during nighttime is proofed. We examine 3D chemistry-transport model (CTM) annual calculations and determine the ratio between the correct (modeled) distributions of the O3 density and its equilibrium values depending on the altitude, latitude, and season. The results show that the retrieval of atomic oxygen and atomic hydrogen distributions using an assumption on ozone chemical equilibrium may lead to large errors below ∼81-87 km. We give simple and clear semi-empirical criterion for practical utilization of the lower boundary of the area with ozone's chemical equilibrium near mesopause.

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

NASA Technical Reports Server (NTRS)

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

1996-01-01

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

COLLABORATIVE RESEARCH AND DEVELOPMENT (CR&D) Delivery Order 0059: Molecular Dynamics Modeling Support

DTIC Science & Technology

2008-03-01

Molecular Dynamics Simulations 5 Theory: Equilibrium Molecular Dynamics Simulations 6 Theory: Non...Equilibrium Molecular Dynamics Simulations 8 Carbon Nanotube Simulations : Approach and results from equilibrium and non-equilibrium molecular dynamics ...touched from the perspective of molecular dynamics simulations . However, ordered systems such as “Carbon Nanotubes” have been investigated in terms

A stochastic equilibrium model for the North American natural gas market

NASA Astrophysics Data System (ADS)

Zhuang, Jifang

This dissertation is an endeavor in the field of energy modeling for the North American natural gas market using a mixed complementarity formulation combined with the stochastic programming. The genesis of the stochastic equilibrium model presented in this dissertation is the deterministic market equilibrium model developed in [Gabriel, Kiet and Zhuang, 2005]. Based on some improvements that we made to this model, including proving new existence and uniqueness results, we present a multistage stochastic equilibrium model with uncertain demand for the deregulated North American natural gas market using the recourse method of the stochastic programming. The market participants considered by the model are pipeline operators, producers, storage operators, peak gas operators, marketers and consumers. Pipeline operators are described with regulated tariffs but also involve "congestion pricing" as a mechanism to allocate scarce pipeline capacity. Marketers are modeled as Nash-Cournot players in sales to the residential and commercial sectors but price-takers in all other aspects. Consumers are represented by demand functions in the marketers' problem. Producers, storage operators and peak gas operators are price-takers consistent with perfect competition. Also, two types of the natural gas markets are included: the long-term and spot markets. Market participants make both high-level planning decisions (first-stage decisions) in the long-term market and daily operational decisions (recourse decisions) in the spot market subject to their engineering, resource and political constraints, resource constraints as well as market constraints on both the demand and the supply side, so as to simultaneously maximize their expected profits given others' decisions. The model is shown to be an instance of a mixed complementarity problem (MiCP) under minor conditions. The MiCP formulation is derived from applying the Karush-Kuhn-Tucker optimality conditions of the optimization problems faced by the market participants. Some theoretical results regarding the market prices in both markets are shown. We also illustrate the model on a representative, sample network of two production nodes, two consumption nodes with discretely distributed end-user demand and three seasons using four cases.

Equilibrium statistical-thermal models in high-energy physics

NASA Astrophysics Data System (ADS)

Tawfik, Abdel Nasser

2014-05-01

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

Equilibrium and nonequilibrium models on Solomon networks

NASA Astrophysics Data System (ADS)

Lima, F. W. S.

2016-05-01

We investigate the critical properties of the equilibrium and nonequilibrium systems on Solomon networks. The equilibrium and nonequilibrium systems studied here are the Ising and Majority-vote models, respectively. These systems are simulated by applying the Monte Carlo method. We calculate the critical points, as well as the critical exponents ratio γ/ν, β/ν and 1/ν. We find that both systems present identical exponents on Solomon networks and are of different universality class as the regular two-dimensional ferromagnetic model. Our results are in agreement with the Grinstein criterion for models with up and down symmetry on regular lattices.

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

NASA Technical Reports Server (NTRS)

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

1982-01-01

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

Improved Simulation of the Pre-equilibrium Triton Emission in Nuclear Reactions Induced by Nucleons

NASA Astrophysics Data System (ADS)

Konobeyev, A. Yu.; Fischer, U.; Pereslavtsev, P. E.; Blann, M.

2014-04-01

A new approach is proposed for the calculation of non-equilibrium triton energy distributions in nuclear reactions induced by nucleons of intermediate energies. It combines models describing the nucleon pick-up, the coalescence and the triton knock-out processes. Emission and absorption rates for excited particles are represented by the pre-equilibrium hybrid model. The model of Sato, Iwamoto, Harada is used to describe the nucleon pick-up and the coalescence of nucleons from exciton configurations starting from (2p,1h) states. The contribution of the direct nucleon pick-up is described phenomenologically. Multiple pre-equilibrium emission of tritons is accounted for. The calculated triton energy distributions are compared with available experimental data.

Quantifying Differences in the Impact of Variable Chemistry on Equilibrium Uranium(VI) Adsorption Properties of Aquifer Sediments

PubMed Central

2011-01-01

Uranium adsorption–desorption on sediment samples collected from the Hanford 300-Area, Richland, WA varied extensively over a range of field-relevant chemical conditions, complicating assessment of possible differences in equilibrium adsorption properties. Adsorption equilibrium was achieved in 500–1000 h although dissolved uranium concentrations increased over thousands of hours owing to changes in aqueous chemical composition driven by sediment-water reactions. A nonelectrostatic surface complexation reaction, >SOH + UO22+ + 2CO32- = >SOUO2(CO3HCO3)2–, provided the best fit to experimental data for each sediment sample resulting in a range of conditional equilibrium constants (logKc) from 21.49 to 21.76. Potential differences in uranium adsorption properties could be assessed in plots based on the generalized mass-action expressions yielding linear trends displaced vertically by differences in logKc values. Using this approach, logKc values for seven sediment samples were not significantly different. However, a significant difference in adsorption properties between one sediment sample and the fines (<0.063 mm) of another could be demonstrated despite the fines requiring a different reaction stoichiometry. Estimates of logKc uncertainty were improved by capturing all data points within experimental errors. The mass-action expression plots demonstrate that applying models outside the range of conditions used in model calibration greatly increases potential errors. PMID:21923109

Quantifying differences in the impact of variable chemistry on equilibrium Uranium(VI) adsorption properties of aquifer sediments.

PubMed

Stoliker, Deborah L; Kent, Douglas B; Zachara, John M

2011-10-15

Uranium adsorption-desorption on sediment samples collected from the Hanford 300-Area, Richland, WA varied extensively over a range of field-relevant chemical conditions, complicating assessment of possible differences in equilibrium adsorption properties. Adsorption equilibrium was achieved in 500-1000 h although dissolved uranium concentrations increased over thousands of hours owing to changes in aqueous chemical composition driven by sediment-water reactions. A nonelectrostatic surface complexation reaction, >SOH + UO₂²⁺ + 2CO₃²⁻ = >SOUO₂(CO₃HCO₃)²⁻, provided the best fit to experimental data for each sediment sample resulting in a range of conditional equilibrium constants (logK(c)) from 21.49 to 21.76. Potential differences in uranium adsorption properties could be assessed in plots based on the generalized mass-action expressions yielding linear trends displaced vertically by differences in logK(c) values. Using this approach, logK(c) values for seven sediment samples were not significantly different. However, a significant difference in adsorption properties between one sediment sample and the fines (< 0.063 mm) of another could be demonstrated despite the fines requiring a different reaction stoichiometry. Estimates of logK(c) uncertainty were improved by capturing all data points within experimental errors. The mass-action expression plots demonstrate that applying models outside the range of conditions used in model calibration greatly increases potential errors.