Coupling Chemical Kinetics and Flashes in Reactive, Thermal and Compositional Reservoir Simulation

DEFF Research Database (Denmark)

Kristensen, Morten Rode; Gerritsen, Margot G.; Thomsen, Per Grove

2007-01-01

of convergence and error test failures by more than 50% compared to direct integration without the new algorithm. To facilitate the algorithmic development we construct a virtual kinetic cell model. We use implicit one-step ESDIRK (Explicit Singly Diagonal Implicit Runge-Kutta) methods for integration...... of the kinetics. The kinetic cell model serves both as a tool for the development and testing of tailored solvers as well as a testbed for studying the interactions between chemical kinetics and phase behavior. A comparison between a Kvalue correlation based approach and a more rigorous equation of state based......Phase changes are known to cause convergence problems for integration of stiff kinetics in thermal and compositional reservoir simulations. We propose an algorithm for detection and location of phase changes based on discrete event system theory. The algorithm provides a robust way for handling...

Empiricism or self-consistent theory in chemical kinetics?

International Nuclear Information System (INIS)

Gutman, E.M.

2007-01-01

To give theoretical background for mechanochemical kinetics, we need first of all to find a possibility to predict the kinetic parameters for real chemical processes by determining rate constants and reaction orders without developing strictly specialized and, to a great extent, artificial models, i.e. to derive the kinetic law of mass action from 'first principles'. However, the kinetic law of mass action has had only an empirical basis from the first experiments of Gulberg and Waage until now, in contrast to the classical law of mass action for chemical equilibrium rigorously derived in chemical thermodynamics from equilibrium condition. Nevertheless, in this paper, an attempt to derive the kinetic law of mass action from 'first principles' is made in macroscopic formulation. It has turned out to be possible owing to the methods of thermodynamics of irreversible processes that were unknown in Gulberg and Waage's time

Modeling in applied sciences a kinetic theory approach

CERN Document Server

Pulvirenti, Mario

2000-01-01

Modeling complex biological, chemical, and physical systems, in the context of spatially heterogeneous mediums, is a challenging task for scientists and engineers using traditional methods of analysis Modeling in Applied Sciences is a comprehensive survey of modeling large systems using kinetic equations, and in particular the Boltzmann equation and its generalizations An interdisciplinary group of leading authorities carefully develop the foundations of kinetic models and discuss the connections and interactions between model theories, qualitative and computational analysis and real-world applications This book provides a thoroughly accessible and lucid overview of the different aspects, models, computations, and methodology for the kinetic-theory modeling process Topics and Features * Integrated modeling perspective utilized in all chapters * Fluid dynamics of reacting gases * Self-contained introduction to kinetic models * Becker–Doring equations * Nonlinear kinetic models with chemical reactions * Kinet...

Kinetics and hybrid kinetic-fluid models for nonequilibrium gas and plasmas

International Nuclear Information System (INIS)

Crouseilles, N.

2004-12-01

For a few decades, the application of the physics of plasmas has appeared in different fields like laser-matter interaction, astrophysics or thermonuclear fusion. In this thesis, we are interested in the modeling and the numerical study of nonequilibrium gas and plasmas. To describe such systems, two ways are usually used: the fluid description and the kinetic description. When we study a nonequilibrium system, fluid models are not sufficient and a kinetic description have to be used. However, solving a kinetic model requires the discretization of a large number of variables, which is quite expensive from a numerical point of view. The aim of this work is to propose a hybrid kinetic-fluid model thanks to a domain decomposition method in the velocity space. The derivation of the hybrid model is done in two different contexts: the rarefied gas context and the more complicated plasmas context. The derivation partly relies on Levermore's entropy minimization approach. The so-obtained model is then discretized and validated on various numerical test cases. In a second stage, a numerical study of a fully kinetic model is presented. A collisional plasma constituted of electrons and ions is considered through the Vlasov-Poisson-Fokker-Planck-Landau equation. Then, a numerical scheme which preserves total mass and total energy is presented. This discretization permits in particular a numerical study of the Landau damping. (author)

Reflected kinetics model for nuclear space reactor kinetics and control scoping calculations

Energy Technology Data Exchange (ETDEWEB)

Washington, K.E.

1986-05-01

The objective of this research is to develop a model that offers an alternative to the point kinetics (PK) modelling approach in the analysis of space reactor kinetics and control studies. Modelling effort will focus on the explicit treatment of control drums as reactivity input devices so that the transition to automatic control can be smoothly done. The proposed model is developed for the specific integration of automatic control and the solution of the servo mechanism problem. The integration of the kinetics model with an automatic controller will provide a useful tool for performing space reactor scoping studies for different designs and configurations. Such a tool should prove to be invaluable in the design phase of a space nuclear system from the point of view of kinetics and control limitations.

Reflected kinetics model for nuclear space reactor kinetics and control scoping calculations

International Nuclear Information System (INIS)

Washington, K.E.

1986-05-01

The objective of this research is to develop a model that offers an alternative to the point kinetics (PK) modelling approach in the analysis of space reactor kinetics and control studies. Modelling effort will focus on the explicit treatment of control drums as reactivity input devices so that the transition to automatic control can be smoothly done. The proposed model is developed for the specific integration of automatic control and the solution of the servo mechanism problem. The integration of the kinetics model with an automatic controller will provide a useful tool for performing space reactor scoping studies for different designs and configurations. Such a tool should prove to be invaluable in the design phase of a space nuclear system from the point of view of kinetics and control limitations

Criteria for selection of dolomites and catalysts for tar elimination from biomass gasification gas. Kinetic constants

Energy Technology Data Exchange (ETDEWEB)

Corella, J; Narvaez, I; Orio, A [Madrid Univ. (Spain). Dept. of Chem. Eng.

1997-12-31

Calcined dolomites and commercial steam reforming catalysts are used downstream biomass gasifiers for hot catalytic raw gas cleaning. To further compare these solids under a rigorous basis, a reaction network and a kinetic model are presented. The apparent kinetic constant for the tar reduction is here proposed as a basis of comparison. Tar sampling and analysis, and the units used for the space-time in the catalytic reactor affect the kinetic constants observed. (author) (2 refs.)

Criteria for selection of dolomites and catalysts for tar elimination from biomass gasification gas. Kinetic constants

Energy Technology Data Exchange (ETDEWEB)

Corella, J.; Narvaez, I.; Orio, A. [Madrid Univ. (Spain). Dept. of Chem. Eng.

1996-12-31

Calcined dolomites and commercial steam reforming catalysts are used downstream biomass gasifiers for hot catalytic raw gas cleaning. To further compare these solids under a rigorous basis, a reaction network and a kinetic model are presented. The apparent kinetic constant for the tar reduction is here proposed as a basis of comparison. Tar sampling and analysis, and the units used for the space-time in the catalytic reactor affect the kinetic constants observed. (author) (2 refs.)

Rigorous modelling of light's intensity angular-profile in Abbe refractometers with absorbing homogeneous fluids

International Nuclear Information System (INIS)

García-Valenzuela, A; Contreras-Tello, H; Márquez-Islas, R; Sánchez-Pérez, C

2013-01-01

We derive an optical model for the light intensity distribution around the critical angle in a standard Abbe refractometer when used on absorbing homogenous fluids. The model is developed using rigorous electromagnetic optics. The obtained formula is very simple and can be used suitably in the analysis and design of optical sensors relying on Abbe type refractometry.

The effect of temperature on the mechanical aspects of rigor mortis in a liquid paraffin model.

Science.gov (United States)

Ozawa, Masayoshi; Iwadate, Kimiharu; Matsumoto, Sari; Asakura, Kumiko; Ochiai, Eriko; Maebashi, Kyoko

2013-11-01

Rigor mortis is an important phenomenon to estimate the postmortem interval in forensic medicine. Rigor mortis is affected by temperature. We measured stiffness of rat muscles using a liquid paraffin model to monitor the mechanical aspects of rigor mortis at five temperatures (37, 25, 10, 5 and 0°C). At 37, 25 and 10°C, the progression of stiffness was slower in cooler conditions. At 5 and 0°C, the muscle stiffness increased immediately after the muscles were soaked in cooled liquid paraffin and then muscles gradually became rigid without going through a relaxed state. This phenomenon suggests that it is important to be careful when estimating the postmortem interval in cold seasons. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

Supercritical kinetic analysis in simplified system of fuel debris using integral kinetic model

International Nuclear Information System (INIS)

Tuya, Delgersaikhan; Obara, Toru

2016-01-01

Highlights: • Kinetic analysis in simplified weakly coupled fuel debris system was performed. • The integral kinetic model was used to simulate criticality accidents. • The fission power and released energy during simulated accident were obtained. • Coupling between debris regions and its effect on the fission power was obtained. - Abstract: Preliminary prompt supercritical kinetic analyses in a simplified coupled system of fuel debris designed to roughly resemble a melted core of a nuclear reactor were performed using an integral kinetic model. The integral kinetic model, which can describe region- and time-dependent fission rate in a coupled system of arbitrary geometry, was used because the fuel debris system is weakly coupled in terms of neutronics. The results revealed some important characteristics of coupled systems, such as the coupling between debris regions and the effect of the coupling on the fission rate and released energy in each debris region during the simulated criticality accident. In brief, this study showed that the integral kinetic model can be applied to supercritical kinetic analysis in fuel debris systems and also that it can be a useful tool for investigating the effect of the coupling on consequences of a supercritical accident.

Putrefactive rigor: apparent rigor mortis due to gas distension.

Science.gov (United States)

Gill, James R; Landi, Kristen

2011-09-01

Artifacts due to decomposition may cause confusion for the initial death investigator, leading to an incorrect suspicion of foul play. Putrefaction is a microorganism-driven process that results in foul odor, skin discoloration, purge, and bloating. Various decompositional gases including methane, hydrogen sulfide, carbon dioxide, and hydrogen will cause the body to bloat. We describe 3 instances of putrefactive gas distension (bloating) that produced the appearance of inappropriate rigor, so-called putrefactive rigor. These gases may distend the body to an extent that the extremities extend and lose contact with their underlying support surface. The medicolegal investigator must recognize that this is not true rigor mortis and the body was not necessarily moved after death for this gravity-defying position to occur.

Kinetics of subdiffusion-assisted reactions: non-Markovian stochastic Liouville equation approach

International Nuclear Information System (INIS)

Shushin, A I

2005-01-01

Anomalous specific features of the kinetics of subdiffusion-assisted bimolecular reactions (time-dependence, dependence on parameters of systems, etc) are analysed in detail with the use of the non-Markovian stochastic Liouville equation (SLE), which has been recently derived within the continuous-time random-walk (CTRW) approach. In the CTRW approach, subdiffusive motion of particles is modelled by jumps whose onset probability distribution function is of a long-tailed form. The non-Markovian SLE allows for rigorous describing of some peculiarities of these reactions; for example, very slow long-time behaviour of the kinetics, non-analytical dependence of the reaction rate on the reactivity of particles, strong manifestation of fluctuation kinetics showing itself in very slowly decreasing behaviour of the kinetics at very long times, etc

Relativistic charged fluids: hydrodynamic and kinetic approaches

International Nuclear Information System (INIS)

Debbasch, F.; Bonnaud, G.

1991-10-01

This report gives a rigorous and consistent hydrodynamic and kinetic description of a charged fluid and the basis equations, in a relativistic context. This study should lead to a reliable model, as much analytical as numerical, of relativistic plasmas which will appear in the interaction of a strong laser field with a plasma. For simplicity, we limited our study to a perfect fluid or, in other words, we disregarded the energy dissipation processes inside the fluid [fr

Kinetic Model of Growth of Arthropoda Populations

Science.gov (United States)

Ershov, Yu. A.; Kuznetsov, M. A.

2018-05-01

Kinetic equations were derived for calculating the growth of crustacean populations ( Crustacea) based on the biological growth model suggested earlier using shrimp ( Caridea) populations as an example. The development cycle of successive stages for populations can be represented in the form of quasi-chemical equations. The kinetic equations that describe the development cycle of crustaceans allow quantitative prediction of the development of populations depending on conditions. In contrast to extrapolation-simulation models, in the developed kinetic model of biological growth the kinetic parameters are the experimental characteristics of population growth. Verification and parametric identification of the developed model on the basis of the experimental data showed agreement with experiment within the error of the measurement technique.

Quantum kinetic theory

CERN Document Server

Bonitz, Michael

2016-01-01

This book presents quantum kinetic theory in a comprehensive way. The focus is on density operator methods and on non-equilibrium Green functions. The theory allows to rigorously treat nonequilibrium dynamics in quantum many-body systems. Of particular interest are ultrafast processes in plasmas, condensed matter and trapped atoms that are stimulated by rapidly developing experiments with short pulse lasers and free electron lasers. To describe these experiments theoretically, the most powerful approach is given by non-Markovian quantum kinetic equations that are discussed in detail, including computational aspects.

Kinetic modeling of cell metabolism for microbial production.

Science.gov (United States)

Costa, Rafael S; Hartmann, Andras; Vinga, Susana

2016-02-10

Kinetic models of cellular metabolism are important tools for the rational design of metabolic engineering strategies and to explain properties of complex biological systems. The recent developments in high-throughput experimental data are leading to new computational approaches for building kinetic models of metabolism. Herein, we briefly survey the available databases, standards and software tools that can be applied for kinetic models of metabolism. In addition, we give an overview about recently developed ordinary differential equations (ODE)-based kinetic models of metabolism and some of the main applications of such models are illustrated in guiding metabolic engineering design. Finally, we review the kinetic modeling approaches of large-scale networks that are emerging, discussing their main advantages, challenges and limitations. Copyright © 2015 Elsevier B.V. All rights reserved.

Point kinetics modeling

International Nuclear Information System (INIS)

Kimpland, R.H.

1996-01-01

A normalized form of the point kinetics equations, a prompt jump approximation, and the Nordheim-Fuchs model are used to model nuclear systems. Reactivity feedback mechanisms considered include volumetric expansion, thermal neutron temperature effect, Doppler effect and void formation. A sample problem of an excursion occurring in a plutonium solution accidentally formed in a glovebox is presented

Rigorous Line-Based Transformation Model Using the Generalized Point Strategy for the Rectification of High Resolution Satellite Imagery

Directory of Open Access Journals (Sweden)

Kun Hu

2016-09-01

Full Text Available High precision geometric rectification of High Resolution Satellite Imagery (HRSI is the basis of digital mapping and Three-Dimensional (3D modeling. Taking advantage of line features as basic geometric control conditions instead of control points, the Line-Based Transformation Model (LBTM provides a practical and efficient way of image rectification. It is competent to build the mathematical relationship between image space and the corresponding object space accurately, while it reduces the workloads of ground control and feature recognition dramatically. Based on generalization and the analysis of existing LBTMs, a novel rigorous LBTM is proposed in this paper, which can further eliminate the geometric deformation caused by sensor inclination and terrain variation. This improved nonlinear LBTM is constructed based on a generalized point strategy and resolved by least squares overall adjustment. Geo-positioning accuracy experiments with IKONOS, GeoEye-1 and ZiYuan-3 satellite imagery are performed to compare rigorous LBTM with other relevant line-based and point-based transformation models. Both theoretic analysis and experimental results demonstrate that the rigorous LBTM is more accurate and reliable without adding extra ground control. The geo-positioning accuracy of satellite imagery rectified by rigorous LBTM can reach about one pixel with eight control lines and can be further improved by optimizing the horizontal and vertical distribution of control lines.

Chemical Kinetic Modeling of 2-Methylhexane Combustion

KAUST Repository

Mohamed, Samah Y.

2015-03-30

Accurate chemical kinetic combustion models of lightly branched alkanes (e.g., 2-methylalkanes) are important for investigating the combustion behavior of diesel, gasoline, and aviation fuels. Improving the fidelity of existing kinetic models is a necessity, as new experiments and advanced theories show inaccuracy in certain portions of the models. This study focuses on updating thermodynamic data and kinetic model for a gasoline surrogate fuel, 2-methylhexane, with recently published group values and rate rules. These update provides a better agreement with rapid compression machine measurements of ignition delay time, while also strengthening the fundamental basis of the model.

Modeling composting kinetics: A review of approaches

NARCIS (Netherlands)

Hamelers, H.V.M.

2004-01-01

Composting kinetics modeling is necessary to design and operate composting facilities that comply with strict market demands and tight environmental legislation. Current composting kinetics modeling can be characterized as inductive, i.e. the data are the starting point of the modeling process and

Scientific rigor through videogames.

Science.gov (United States)

Treuille, Adrien; Das, Rhiju

2014-11-01

Hypothesis-driven experimentation - the scientific method - can be subverted by fraud, irreproducibility, and lack of rigorous predictive tests. A robust solution to these problems may be the 'massive open laboratory' model, recently embodied in the internet-scale videogame EteRNA. Deploying similar platforms throughout biology could enforce the scientific method more broadly. Copyright © 2014 Elsevier Ltd. All rights reserved.

A kinetic model of droplet heating and evaporation: Effects of inelastic collisions and a non-unity evaporation coefficient

KAUST Repository

Sazhin, Sergei S.

2013-01-01

noticeable for gas temperatures of 1500 K. The application of the rigorous kinetic model, taking into account the effects of inelastic collisions and a non-unity evaporation coefficient, and the model taking into account the temperature gradient inside droplets, is recommended when accurate predictions of the values of droplet surface temperature and evaporation time in Diesel engine-like conditions are essential. © 2012 Elsevier Ltd. All rights reserved.

A critical look at the kinetic models of thermoluminescence-II. Non-first order kinetics

International Nuclear Information System (INIS)

Sunta, C M; Ayta, W E F; Chubaci, J F D; Watanabe, S

2005-01-01

Non-first order (FO) kinetics models are of three types; second order (SO), general order (GO) and mixed order (MO). It is shown that all three of these have constraints in their energy level schemes and their applicable parameter values. In nature such restrictions are not expected to exist. The thermoluminescence (TL) glow peaks produced by these models shift their position and change their shape as the trap occupancies change. Such characteristics are very unlike those found in samples of real materials. In these models, in general, retrapping predominates over recombination. It is shown that the quasi-equilibrium (QE) assumption implied in the derivation of the TL equation of these models is quite valid, thus disproving earlier workers' conclusion that QE cannot be held under retrapping dominant conditions. However notwithstanding their validity, they suffer from the shortcomings as stated above and have certain lacunae. For example, the kinetic order (KO) parameter and the pre-exponential factor which are assumed to be the constant parameters of the GO kinetics expression turn out to be variables when this expression is applied to plausible physical models. Further, in glow peak characterization using the GO expression, the quality of fit is found to deteriorate when the best fitted value of KO parameter is different from 1 and 2. This means that the found value of the basic parameter, namely the activation energy, becomes subject to error. In the MO kinetics model, the value of the KO parameter α would change with dose, and thus in this model also, as in the GO model, no single value of KO can be assigned to a given glow peak. The paper discusses TL of real materials having characteristics typically like those of FO kinetics. Theoretically too, a plausible physical model of TL emission produces glow peaks which have characteristics of FO kinetics under a wide variety of parametric combinations. In the background of the above findings, it is suggested that

Computer-Aided Construction of Chemical Kinetic Models

Energy Technology Data Exchange (ETDEWEB)

Green, William H. [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

2014-12-31

The combustion chemistry of even simple fuels can be extremely complex, involving hundreds or thousands of kinetically significant species. The most reasonable way to deal with this complexity is to use a computer not only to numerically solve the kinetic model, but also to construct the kinetic model in the first place. Because these large models contain so many numerical parameters (e.g. rate coefficients, thermochemistry) one never has sufficient data to uniquely determine them all experimentally. Instead one must work in “predictive” mode, using theoretical rather than experimental values for many of the numbers in the model, and as appropriate refining the most sensitive numbers through experiments. Predictive chemical kinetics is exactly what is needed for computer-aided design of combustion systems based on proposed alternative fuels, particularly for early assessment of the value and viability of proposed new fuels before those fuels are commercially available. This project was aimed at making accurate predictive chemical kinetics practical; this is a challenging goal which requires a range of science advances. The project spanned a wide range from quantum chemical calculations on individual molecules and elementary-step reactions, through the development of improved rate/thermo calculation procedures, the creation of algorithms and software for constructing and solving kinetic simulations, the invention of methods for model-reduction while maintaining error control, and finally comparisons with experiment. Many of the parameters in the models were derived from quantum chemistry calculations, and the models were compared with experimental data measured in our lab or in collaboration with others.

Mass, Momentum and Kinetic Energy of a Relativistic Particle

Science.gov (United States)

Zanchini, Enzo

2010-01-01

A rigorous definition of mass in special relativity, proposed in a recent paper, is recalled and employed to obtain simple and rigorous deductions of the expressions of momentum and kinetic energy for a relativistic particle. The whole logical framework appears as the natural extension of the classical one. Only the first, second and third laws of…

Chemical kinetics and combustion modeling

Energy Technology Data Exchange (ETDEWEB)

Miller, J.A. [Sandia National Laboratories, Livermore, CA (United States)

1993-12-01

The goal of this program is to gain qualitative insight into how pollutants are formed in combustion systems and to develop quantitative mathematical models to predict their formation rates. The approach is an integrated one, combining low-pressure flame experiments, chemical kinetics modeling, theory, and kinetics experiments to gain as clear a picture as possible of the process in question. These efforts are focused on problems involved with the nitrogen chemistry of combustion systems and on the formation of soot and PAH in flames.

Incorporating Geochemical And Microbial Kinetics In Reactive Transport Models For Generation Of Acid Rock Drainage

Science.gov (United States)

Andre, B. J.; Rajaram, H.; Silverstein, J.

2010-12-01

Acid mine drainage, AMD, results from the oxidation of metal sulfide minerals (e.g. pyrite), producing ferrous iron and sulfuric acid. Acidophilic autotrophic bacteria such as Acidithiobacillus ferrooxidans and Leptospirillum ferrooxidans obtain energy by oxidizing ferrous iron back to ferric iron, using oxygen as the electron acceptor. Most existing models of AMD do not account for microbial kinetics or iron geochemistry rigorously. Instead they assume that oxygen limitation controls pyrite oxidation and thus focus on oxygen transport. These models have been successfully used for simulating conditions where oxygen availability is a limiting factor (e.g. source prevention by capping), but have not been shown to effectively model acid generation and effluent chemistry under a wider range of conditions. The key reactions, oxidation of pyrite and oxidation of ferrous iron, are both slow kinetic processes. Despite being extensively studied for the last thirty years, there is still not a consensus in the literature about the basic mechanisms, limiting factors or rate expressions for microbially enhanced oxidation of metal sulfides. An indirect leaching mechanism (chemical oxidation of pyrite by ferric iron to produce ferrous iron, with regeneration of ferric iron by microbial oxidation of ferrous iron) is used as the foundation of a conceptual model for microbially enhanced oxidation of pyrite. Using literature data, a rate expression for microbial consumption of ferrous iron is developed that accounts for oxygen, ferrous iron and pH limitation. Reaction rate expressions for oxidation of pyrite and chemical oxidation of ferrous iron are selected from the literature. A completely mixed stirred tank reactor (CSTR) model is implemented coupling the kinetic rate expressions, speciation calculations and flow. The model simulates generation of AMD and effluent chemistry that qualitatively agrees with column reactor and single rock experiments. A one dimensional reaction

Dynamic Modeling of Cell-Free Biochemical Networks Using Effective Kinetic Models

Directory of Open Access Journals (Sweden)

Joseph A. Wayman

2015-03-01

Full Text Available Cell-free systems offer many advantages for the study, manipulation and modeling of metabolism compared to in vivo processes. Many of the challenges confronting genome-scale kinetic modeling can potentially be overcome in a cell-free system. For example, there is no complex transcriptional regulation to consider, transient metabolic measurements are easier to obtain, and we no longer have to consider cell growth. Thus, cell-free operation holds several significant advantages for model development, identification and validation. Theoretically, genome-scale cell-free kinetic models may be possible for industrially important organisms, such as E. coli, if a simple, tractable framework for integrating allosteric regulation with enzyme kinetics can be formulated. Toward this unmet need, we present an effective biochemical network modeling framework for building dynamic cell-free metabolic models. The key innovation of our approach is the integration of simple effective rules encoding complex allosteric regulation with traditional kinetic pathway modeling. We tested our approach by modeling the time evolution of several hypothetical cell-free metabolic networks. We found that simple effective rules, when integrated with traditional enzyme kinetic expressions, captured complex allosteric patterns such as ultrasensitivity or non-competitive inhibition in the absence of mechanistic information. Second, when integrated into network models, these rules captured classic regulatory patterns such as product-induced feedback inhibition. Lastly, we showed, at least for the network architectures considered here, that we could simultaneously estimate kinetic parameters and allosteric connectivity from synthetic data starting from an unbiased collection of possible allosteric structures using particle swarm optimization. However, when starting with an initial population that was heavily enriched with incorrect structures, our particle swarm approach could converge

A discontinuous Galerkin method on kinetic flocking models

OpenAIRE

Tan, Changhui

2014-01-01

We study kinetic representations of flocking models. They arise from agent-based models for self-organized dynamics, such as Cucker-Smale and Motsch-Tadmor models. We prove flocking behavior for the kinetic descriptions of flocking systems, which indicates a concentration in velocity variable in infinite time. We propose a discontinuous Galerkin method to treat the asymptotic $\\delta$-singularity, and construct high order positive preserving scheme to solve kinetic flocking systems.

Conformational kinetics of aliphatic tails

Science.gov (United States)

Ferrarini, Alberta; Moro, Giorgio; Nordio, Pier Luigi

The master equation describing the random walk between sites identified with the stable conformers of a chain molecule, represents the extension to the time domain of the Rotational Isomeric State model. The asymptotic analysis of the multidimensional diffusion equation in the continuous torsional variables subjected to the configurational potential, provides a rigorous justification for the discrete models, and it supplies, without resorting to phenomenological parameters, molecular definitions of the kinetic rates for the conformational transitions occurring at each segment of the chain. The coupling between the torsional variables is fully taken into account, giving rise to cooperative effects. A complete calculation of the specific correlation functions which describe the time evolution of the angular functions probed by N.M.R. and dielectric relaxation measurements, has been performed for alkyl chains attached to a massive core. The resulting behaviour has been compared with the decay of trans and gauche populations of specific bonds, expressed in terms of suitable correlation functions whose time integrals lead quite naturally to the definition of effective kinetic constants for the conformational transitions.

Performance of neutron kinetics models for ADS transient analyses

International Nuclear Information System (INIS)

Rineiski, A.; Maschek, W.; Rimpault, G.

2002-01-01

Within the framework of the SIMMER code development, neutron kinetics models for simulating transients and hypothetical accidents in advanced reactor systems, in particular in Accelerator Driven Systems (ADSs), have been developed at FZK/IKET in cooperation with CE Cadarache. SIMMER is a fluid-dynamics/thermal-hydraulics code, coupled with a structure model and a space-, time- and energy-dependent neutronics module for analyzing transients and accidents. The advanced kinetics models have also been implemented into KIN3D, a module of the VARIANT/TGV code (stand-alone neutron kinetics) for broadening application and for testing and benchmarking. In the paper, a short review of the SIMMER and KIN3D neutron kinetics models is given. Some typical transients related to ADS perturbations are analyzed. The general models of SIMMER and KIN3D are compared with more simple techniques developed in the context of this work to get a better understanding of the specifics of transients in subcritical systems and to estimate the performance of different kinetics options. These comparisons may also help in elaborating new kinetics models and extending existing computation tools for ADS transient analyses. The traditional point-kinetics model may give rather inaccurate transient reaction rate distributions in an ADS even if the material configuration does not change significantly. This inaccuracy is not related to the problem of choosing a 'right' weighting function: the point-kinetics model with any weighting function cannot take into account pronounced flux shape variations related to possible significant changes in the criticality level or to fast beam trips. To improve the accuracy of the point-kinetics option for slow transients, we have introduced a correction factor technique. The related analyses give a better understanding of 'long-timescale' kinetics phenomena in the subcritical domain and help to evaluate the performance of the quasi-static scheme in a particular case. One

Experimental evaluation of rigor mortis. V. Effect of various temperatures on the evolution of rigor mortis.

Science.gov (United States)

Krompecher, T

1981-01-01

Objective measurements were carried out to study the evolution of rigor mortis on rats at various temperatures. Our experiments showed that: (1) at 6 degrees C rigor mortis reaches full development between 48 and 60 hours post mortem, and is resolved at 168 hours post mortem; (2) at 24 degrees C rigor mortis reaches full development at 5 hours post mortem, and is resolved at 16 hours post mortem; (3) at 37 degrees C rigor mortis reaches full development at 3 hours post mortem, and is resolved at 6 hours post mortem; (4) the intensity of rigor mortis grows with increase in temperature (difference between values obtained at 24 degrees C and 37 degrees C); and (5) and 6 degrees C a "cold rigidity" was found, in addition to and independent of rigor mortis.

MODELLING OF KINETICS OF FLUORINE ADSORPTION ONTO MODIFIED DIATOMITE

Directory of Open Access Journals (Sweden)

VEACESLAV ZELENTSOV

2017-03-01

Full Text Available The paper presents kinetics modelling of adsorption of fluorine onto modified diatomite, its fundamental characteristics and mathematical derivations. Three models of defluoridation kinetics were used to fit the experimental results on adsorption fluorine onto diatomite: the pseudo-first order model Lagergren, the pseudo-second order model G. McKay and H.S. Ho and intraparticle diffusion model of W.J. Weber and J.C. Morris. Kinetics studies revealed that the adsorption of fluorine followed second-order rate model, complimented by intraparticle diffusion kinetics. The adsorption mechanism of fluorine involved three stages – external surface adsorption, intraparticle diffusion and the stage of equilibrium.

Comparison of rigorous modelling of different structure profiles on photomasks for quantitative linewidth measurements by means of UV- or DUV-optical microscopy

Science.gov (United States)

Ehret, Gerd; Bodermann, Bernd; Woehler, Martin

2007-06-01

The optical microscopy is an important instrument for dimensional characterisation or calibration of micro- and nanostructures, e.g. chrome structures on photomasks. In comparison to scanning electron microscopy (possible contamination of the sample) and atomic force microscopy (slow, risk of damage) optical microscopy is a fast and non destructive metrology method. The precise quantitative determination of the linewidth from the microscope image is, however, only possible by knowledge of the geometry of the structures and their consideration in the optical modelling. We compared two different rigorous model approaches, the Rigorous Coupled Wave Analysis (RCWA) and the Finite Elements Method (FEM) for modelling of structures with different edge angles, linewidths, line to space ratios and polarisations. The RCWA method can adapt inclined edges profiles only by a staircase approximation leading to increased modelling errors of the RCWA method. Even today's sophisticated rigorous methods still show problems with TM-polarisation. Therefore both rigorous methods are compared in terms of their convergence for TE and TM- polarisation. Beyond that also the influence of typical illumination wavelengths (365 nm, 248 nm and 193 nm) on the microscope images and their contribution to the measuring uncertainty budget will be discussed.

Kinetic models for irreversible processes on a lattice

Energy Technology Data Exchange (ETDEWEB)

Wolf, N.O.

1979-04-01

The development and application of kinetic lattice models are considered. For the most part, the discussions are restricted to lattices in one-dimension. In Chapter 1, a brief overview of kinetic lattice model formalisms and an extensive literature survey are presented. A review of the kinetic models for non-cooperative lattice events is presented in Chapter 2. The development of cooperative lattice models and solution of the resulting kinetic equations for an infinite and a semi-infinite lattice are thoroughly discussed in Chapters 3 and 4. The cooperative models are then applied to the problem of theoretically dtermining the sticking coefficient for molecular chemisorption in Chapter 5. In Chapter 6, other possible applications of these models and several model generalizations are considered. Finally, in Chapter 7, an experimental study directed toward elucidating the mechanistic factors influencing the chemisorption of methane on single crystal tungsten is reported. In this it differs from the rest of the thesis which deals with the statistical distributions resulting from a given mechanism.

Kinetic models for irreversible processes on a lattice

International Nuclear Information System (INIS)

Wolf, N.O.

1979-04-01

The development and application of kinetic lattice models are considered. For the most part, the discussions are restricted to lattices in one-dimension. In Chapter 1, a brief overview of kinetic lattice model formalisms and an extensive literature survey are presented. A review of the kinetic models for non-cooperative lattice events is presented in Chapter 2. The development of cooperative lattice models and solution of the resulting kinetic equations for an infinite and a semi-infinite lattice are thoroughly discussed in Chapters 3 and 4. The cooperative models are then applied to the problem of theoretically dtermining the sticking coefficient for molecular chemisorption in Chapter 5. In Chapter 6, other possible applications of these models and several model generalizations are considered. Finally, in Chapter 7, an experimental study directed toward elucidating the mechanistic factors influencing the chemisorption of methane on single crystal tungsten is reported. In this it differs from the rest of the thesis which deals with the statistical distributions resulting from a given mechanism

Kinetic modeling in pre-clinical positron emission tomography

Energy Technology Data Exchange (ETDEWEB)

Kuntner, Claudia [AIT Austrian Institute of Technology GmbH, Seibersdorf (Austria). Biomedical Systems, Health and Environment Dept.

2014-07-01

Pre-clinical positron emission tomography (PET) has evolved in the last few years from pure visualization of radiotracer uptake and distribution towards quantification of the physiological parameters. For reliable and reproducible quantification the kinetic modeling methods used to obtain relevant parameters of radiotracer tissue interaction are important. Here we present different kinetic modeling techniques with a focus on compartmental models including plasma input models and reference tissue input models. The experimental challenges of deriving the plasma input function in rodents and the effect of anesthesia are discussed. Finally, in vivo application of kinetic modeling in various areas of pre-clinical research is presented and compared to human data.

Modeling the degradation kinetics of ascorbic acid.

Science.gov (United States)

Peleg, Micha; Normand, Mark D; Dixon, William R; Goulette, Timothy R

2018-06-13

Most published reports on ascorbic acid (AA) degradation during food storage and heat preservation suggest that it follows first-order kinetics. Deviations from this pattern include Weibullian decay, and exponential drop approaching finite nonzero retention. Almost invariably, the degradation rate constant's temperature-dependence followed the Arrhenius equation, and hence the simpler exponential model too. A formula and freely downloadable interactive Wolfram Demonstration to convert the Arrhenius model's energy of activation, E a , to the exponential model's c parameter, or vice versa, are provided. The AA's isothermal and non-isothermal degradation can be simulated with freely downloadable interactive Wolfram Demonstrations in which the model's parameters can be entered and modified by moving sliders on the screen. Where the degradation is known a priori to follow first or other fixed order kinetics, one can use the endpoints method, and in principle the successive points method too, to estimate the reaction's kinetic parameters from considerably fewer AA concentration determinations than in the traditional manner. Freeware to do the calculations by either method has been recently made available on the Internet. Once obtained in this way, the kinetic parameters can be used to reconstruct the entire degradation curves and predict those at different temperature profiles, isothermal or dynamic. Comparison of the predicted concentration ratios with experimental ones offers a way to validate or refute the kinetic model and the assumptions on which it is based.

Nucleation and Growth Kinetics from LaMer Burst Data.

Science.gov (United States)

Chu, Daniel B K; Owen, Jonathan S; Peters, Baron

2017-10-12

In LaMer burst nucleation, the individual nucleation events happen en masse, quasi-simultaneously, and at nearly identical homogeneous conditions. These properties make LaMer burst nucleation important for applications that require monodispersed particles and also for theoretical analyses. Sugimoto and co-workers predicted that the number of nuclei generated during a LaMer burst depends only on the solute supply rate and the growth rate, independent of the nucleation kinetics. Some experiments confirm that solute supply kinetics control the number of nuclei, but flaws in the original theoretical analysis raise questions about the predicted roles of growth and nucleation kinetics. We provide a rigorous analysis of the coupled equations that govern concentrations of nuclei and solutes. Our analysis confirms that the number of nuclei is largely determined by the solute supply and growth rates, but our predicted relationship differs from that of Sugimoto et al. Moreover, we find that additional nucleus size dependent corrections should emerge in systems with slow growth kinetics. Finally, we show how the nucleation kinetics determine the particle size distribution. We suggest that measured particle size distributions might therefore provide ways to test theoretical models of homogeneous nucleation kinetics.

Reactor kinetics revisited: a coefficient based model (CBM)

International Nuclear Information System (INIS)

Ratemi, W.M.

2011-01-01

In this paper, a nuclear reactor kinetics model based on Guelph expansion coefficients calculation ( Coefficients Based Model, CBM), for n groups of delayed neutrons is developed. The accompanying characteristic equation is a polynomial form of the Inhour equation with the same coefficients of the CBM- kinetics model. Those coefficients depend on Universal abc- values which are dependent on the type of the fuel fueling a nuclear reactor. Furthermore, such coefficients are linearly dependent on the inserted reactivity. In this paper, the Universal abc- values have been presented symbolically, for the first time, as well as with their numerical values for U-235 fueled reactors for one, two, three, and six groups of delayed neutrons. Simulation studies for constant and variable reactivity insertions are made for the CBM kinetics model, and a comparison of results, with numerical solutions of classical kinetics models for one, two, three, and six groups of delayed neutrons are presented. The results show good agreements, especially for single step insertion of reactivity, with the advantage of the CBM- solution of not encountering the stiffness problem accompanying the numerical solutions of the classical kinetics model. (author)

Thermal oxidative degradation kinetics of agricultural residues using distributed activation energy model and global kinetic model.

Science.gov (United States)

Ren, Xiu'e; Chen, Jianbiao; Li, Gang; Wang, Yanhong; Lang, Xuemei; Fan, Shuanshi

2018-08-01

The study concerned the thermal oxidative degradation kinetics of agricultural residues, peanut shell (PS) and sunflower shell (SS). The thermal behaviors were evaluated via thermogravimetric analysis and the kinetic parameters were determined by using distributed activation energy model (DAEM) and global kinetic model (GKM). Results showed that thermal oxidative decomposition of two samples processed in three zones; the ignition, burnout, and comprehensive combustibility between two agricultural residues were of great difference; and the combustion performance could be improved by boosting heating rate. The activation energy ranges calculated by the DAEM for the thermal oxidative degradation of PS and SS were 88.94-145.30 kJ mol -1 and 94.86-169.18 kJ mol -1 , respectively. The activation energy obtained by the GKM for the oxidative decomposition of hemicellulose and cellulose was obviously lower than that for the lignin oxidation at identical heating rate. To some degree, the determined kinetic parameters could acceptably simulate experimental data. Copyright © 2018 Elsevier Ltd. All rights reserved.

Thorium oxide dissolution kinetics for hydroxide and carbonate complexation

International Nuclear Information System (INIS)

Jardin, R.; Curran, V.; Czerwinski, K.R.

2002-01-01

The purpose of this project was to determine the kinetics and thermodynamics of thorium oxide dissolution in the environment. Solubility is important because it establishes an upper concentration limit on the concentration of a dissolved radionuclide in solution L1. While understanding the behavior of thorium fuels in the proposed repository at Yucca Mountain is most applicable, a more rigorous study of thorium solubility over a wide pH range was performed so that the data could also be used to model the behavior of thorium fuels in any environmental system. To achieve this, the kinetics and thermodynamics of thorium oxide dissolution under both pure argon and argon with P CO2 of 0. 1 were studied under the full pH range available in each atmosphere. In addition, thorium oxide powder remnants were studied after each experiment to examine structural changes that may affect kinetics

Modeling the isochronal crystallization kinetics

International Nuclear Information System (INIS)

Sahay, S.S.; Krishnan, Karthik

2004-01-01

The classical Johnson-Mehl-Avrami-Kolmogorov (JMAK) model, originally formulated for the isothermal condition, is often used in conjunction with additivity principle for modeling the non-isothermal crystallization kinetics. This approach at times results in significant differences between the model prediction and experimental data. In this article, a modification to this approach has been imposed via an additional functional relationship between the activation energy and heating rate. The methodology has been validated with experimental isochronal crystallization kinetic data in Se 71 Te 20 Sb 9 glass and Ge 20 Te 80 systems. It has been shown that the functional relationship between heating rate and activation energy, ascribed to the reduction in apparent activation energy due to increasing non-isothermality, provides better phenomenological description and therefore improves the prediction capability of the JMAK model under isochronal condition

Chemical kinetic modeling of H{sub 2} applications

Energy Technology Data Exchange (ETDEWEB)

Marinov, N.M.; Westbrook, C.K.; Cloutman, L.D. [Lawrence Livermore National Lab., CA (United States)] [and others

1995-09-01

Work being carried out at LLNL has concentrated on studies of the role of chemical kinetics in a variety of problems related to hydrogen combustion in practical combustion systems, with an emphasis on vehicle propulsion. Use of hydrogen offers significant advantages over fossil fuels, and computer modeling provides advantages when used in concert with experimental studies. Many numerical {open_quotes}experiments{close_quotes} can be carried out quickly and efficiently, reducing the cost and time of system development, and many new and speculative concepts can be screened to identify those with sufficient promise to pursue experimentally. This project uses chemical kinetic and fluid dynamic computational modeling to examine the combustion characteristics of systems burning hydrogen, either as the only fuel or mixed with natural gas. Oxidation kinetics are combined with pollutant formation kinetics, including formation of oxides of nitrogen but also including air toxics in natural gas combustion. We have refined many of the elementary kinetic reaction steps in the detailed reaction mechanism for hydrogen oxidation. To extend the model to pressures characteristic of internal combustion engines, it was necessary to apply theoretical pressure falloff formalisms for several key steps in the reaction mechanism. We have continued development of simplified reaction mechanisms for hydrogen oxidation, we have implemented those mechanisms into multidimensional computational fluid dynamics models, and we have used models of chemistry and fluid dynamics to address selected application problems. At the present time, we are using computed high pressure flame, and auto-ignition data to further refine the simplified kinetics models that are then to be used in multidimensional fluid mechanics models. Detailed kinetics studies have investigated hydrogen flames and ignition of hydrogen behind shock waves, intended to refine the detailed reactions mechanisms.

Kinetics of ethylcyclohexane pyrolysis and oxidation: An experimental and detailed kinetic modeling study

KAUST Repository

Wang, Zhandong

2015-07-01

Ethylcyclohexane (ECH) is a model compound for cycloalkanes with long alkyl side-chains. A preliminary investigation on ECH (Wang et al., Proc. Combust. Inst., 35, 2015, 367-375) revealed that an accurate ECH kinetic model with detailed fuel consumption mechanism and aromatic growth pathways, as well as additional ECH pyrolysis and oxidation data with detailed species concentration covering a wide pressure and temperature range are required to understand the ECH combustion kinetics. In this work, the flow reactor pyrolysis of ECH at various pressures (30, 150 and 760Torr) was studied using synchrotron vacuum ultraviolet (VUV) photoionization mass spectrometry (PIMS) and gas chromatography (GC). The mole fraction profiles of numerous major and minor species were evaluated, and good agreement was observed between the PIMS and GC data sets. Furthermore, a fuel-rich burner-stabilized laminar premixed ECH/O2/Ar flame at 30Torr was studied using synchrotron VUV PIMS. A detailed kinetic model for ECH high temperature pyrolysis and oxidation was developed and validated against the pyrolysis and flame data performed in this work. Further validation of the kinetic model is presented against literature data including species concentrations in jet-stirred reactor oxidation, ignition delay times in a shock tube, and laminar flame speeds at various pressures and equivalence ratios. The model well predicts the consumption of ECH, the growth of aromatics, and the global combustion properties. Reaction flux and sensitivity analysis were utilized to elucidate chemical kinetic features of ECH combustion under various reaction conditions. © 2015 The Combustion Institute.

A Rigorous Investigation on the Ground State of the Penson-Kolb Model

Science.gov (United States)

Yang, Kai-Hua; Tian, Guang-Shan; Han, Ru-Qi

2003-05-01

By using either numerical calculations or analytical methods, such as the bosonization technique, the ground state of the Penson-Kolb model has been previously studied by several groups. Some physicists argued that, as far as the existence of superconductivity in this model is concerned, it is canonically equivalent to the negative-U Hubbard model. However, others did not agree. In the present paper, we shall investigate this model by an independent and rigorous approach. We show that the ground state of the Penson-Kolb model is nondegenerate and has a nonvanishing overlap with the ground state of the negative-U Hubbard model. Furthermore, we also show that the ground states of both the models have the same good quantum numbers and may have superconducting long-range order at the same momentum q = 0. Our results support the equivalence between these models. The project partially supported by the Special Funds for Major State Basic Research Projects (G20000365) and National Natural Science Foundation of China under Grant No. 10174002

Some concepts in condensed phase chemical kinetics

International Nuclear Information System (INIS)

Adelman, S.A.

1986-01-01

Some concepts in condensed phase chemical kinetics which have emerged from a recent rigorous statistical mechanical treatment of condensed phase chemical reaction dynamics (S.A. Adelman, Adv. Chem. Phys.53:61 (1983)) are discussed in simple physical terms

Accelerating Biomedical Discoveries through Rigor and Transparency.

Science.gov (United States)

Hewitt, Judith A; Brown, Liliana L; Murphy, Stephanie J; Grieder, Franziska; Silberberg, Shai D

2017-07-01

Difficulties in reproducing published research findings have garnered a lot of press in recent years. As a funder of biomedical research, the National Institutes of Health (NIH) has taken measures to address underlying causes of low reproducibility. Extensive deliberations resulted in a policy, released in 2015, to enhance reproducibility through rigor and transparency. We briefly explain what led to the policy, describe its elements, provide examples and resources for the biomedical research community, and discuss the potential impact of the policy on translatability with a focus on research using animal models. Importantly, while increased attention to rigor and transparency may lead to an increase in the number of laboratory animals used in the near term, it will lead to more efficient and productive use of such resources in the long run. The translational value of animal studies will be improved through more rigorous assessment of experimental variables and data, leading to better assessments of the translational potential of animal models, for the benefit of the research community and society. Published by Oxford University Press on behalf of the Institute for Laboratory Animal Research 2017. This work is written by (a) US Government employee(s) and is in the public domain in the US.

One-dimensional reactor kinetics model for RETRAN

International Nuclear Information System (INIS)

Gose, G.C.; Peterson, C.E.; Ellis, N.L.; McClure, J.A.

1981-01-01

This paper describes a one-dimensional spatial neutron kinetics model that was developed for the RETRAN code. The RETRAN -01 code has a point kinetics model to describe the reactor core behavior during thermal-hydraulic transients. A one-dimensional neutronics model has been developed for RETRAN-02. The ability to account for flux shape changes will permit an improved representation of the thermal and hydraulic feedback effects for many operational transients. 19 refs

Memory sparing, fast scattering formalism for rigorous diffraction modeling

Science.gov (United States)

Iff, W.; Kämpfe, T.; Jourlin, Y.; Tishchenko, A. V.

2017-07-01

The basics and algorithmic steps of a novel scattering formalism suited for memory sparing and fast electromagnetic calculations are presented. The formalism, called ‘S-vector algorithm’ (by analogy with the known scattering-matrix algorithm), allows the calculation of the collective scattering spectra of individual layered micro-structured scattering objects. A rigorous method of linear complexity is applied to model the scattering at individual layers; here the generalized source method (GSM) resorting to Fourier harmonics as basis functions is used as one possible method of linear complexity. The concatenation of the individual scattering events can be achieved sequentially or in parallel, both having pros and cons. The present development will largely concentrate on a consecutive approach based on the multiple reflection series. The latter will be reformulated into an implicit formalism which will be associated with an iterative solver, resulting in improved convergence. The examples will first refer to 1D grating diffraction for the sake of simplicity and intelligibility, with a final 2D application example.

Defect and dopant kinetics in laser anneals of Si

International Nuclear Information System (INIS)

La Magna, A.; Fisicaro, G.; Mannino, G.; Privitera, V.; Piccitto, G.; Svensson, B.G.; Vines, L.

2008-01-01

In this work a modeling approach is applied to investigate the kinetics of the defect-dopant system in the extremely far-from-the equilibrium conditions caused by the laser irradiation in Si. A rigorous derivation of the master equations for the evolution of the defect-impurity system is obtained starting from the Boltzmann's formalism. The model derived is not limited by the stringent hypothesis of instantaneous equilibration of the local system energy to the lattice thermal field. This fact allows: (a) the formalization of a reliable theoretical formalism for the study of evolving defect-impurity systems in a non-uniform fast varying thermal field and (b) the generalization of the kinetic parameters (e.g. diffusivity, clustering rate constants, etc.). Early comparisons between simulations and experimental analysis of the processes are discussed. These results indicate the reliability of the energetic calibration for the self-interstitial clusters derived using conventional thermal processes

The Rigor Mortis of Education: Rigor Is Required in a Dying Educational System

Science.gov (United States)

Mixon, Jason; Stuart, Jerry

2009-01-01

In an effort to answer the "Educational Call to Arms", our national public schools have turned to Advanced Placement (AP) courses as the predominate vehicle used to address the lack of academic rigor in our public high schools. Advanced Placement is believed by many to provide students with the rigor and work ethic necessary to…

Optimal Bayesian Experimental Design for Combustion Kinetics

KAUST Repository

Huan, Xun

2011-01-04

Experimental diagnostics play an essential role in the development and refinement of chemical kinetic models, whether for the combustion of common complex hydrocarbons or of emerging alternative fuels. Questions of experimental design—e.g., which variables or species to interrogate, at what resolution and under what conditions—are extremely important in this context, particularly when experimental resources are limited. This paper attempts to answer such questions in a rigorous and systematic way. We propose a Bayesian framework for optimal experimental design with nonlinear simulation-based models. While the framework is broadly applicable, we use it to infer rate parameters in a combustion system with detailed kinetics. The framework introduces a utility function that reflects the expected information gain from a particular experiment. Straightforward evaluation (and maximization) of this utility function requires Monte Carlo sampling, which is infeasible with computationally intensive models. Instead, we construct a polynomial surrogate for the dependence of experimental observables on model parameters and design conditions, with the help of dimension-adaptive sparse quadrature. Results demonstrate the efficiency and accuracy of the surrogate, as well as the considerable effectiveness of the experimental design framework in choosing informative experimental conditions.

Modeling chemical kinetics graphically

NARCIS (Netherlands)

Heck, A.

2012-01-01

In literature on chemistry education it has often been suggested that students, at high school level and beyond, can benefit in their studies of chemical kinetics from computer supported activities. Use of system dynamics modeling software is one of the suggested quantitative approaches that could

Realizing rigor in the mathematics classroom

CERN Document Server

Hull, Ted H (Henry); Balka, Don S

2014-01-01

Rigor put within reach! Rigor: The Common Core has made it policy-and this first-of-its-kind guide takes math teachers and leaders through the process of making it reality. Using the Proficiency Matrix as a framework, the authors offer proven strategies and practical tools for successful implementation of the CCSS mathematical practices-with rigor as a central objective. You'll learn how to Define rigor in the context of each mathematical practice Identify and overcome potential issues, including differentiating instruction and using data

Analysis of a kinetic multi-segment foot model part II: kinetics and clinical implications.

Science.gov (United States)

Bruening, Dustin A; Cooney, Kevin M; Buczek, Frank L

2012-04-01

Kinematic multi-segment foot models have seen increased use in clinical and research settings, but the addition of kinetics has been limited and hampered by measurement limitations and modeling assumptions. In this second of two companion papers, we complete the presentation and analysis of a three segment kinetic foot model by incorporating kinetic parameters and calculating joint moments and powers. The model was tested on 17 pediatric subjects (ages 7-18 years) during normal gait. Ground reaction forces were measured using two adjacent force platforms, requiring targeted walking and the creation of two sub-models to analyze ankle, midtarsal, and 1st metatarsophalangeal joints. Targeted walking resulted in only minimal kinematic and kinetic differences compared with walking at self selected speeds. Joint moments and powers were calculated and ensemble averages are presented as a normative database for comparison purposes. Ankle joint powers are shown to be overestimated when using a traditional single-segment foot model, as substantial angular velocities are attributed to the mid-tarsal joint. Power transfer is apparent between the 1st metatarsophalangeal and mid-tarsal joints in terminal stance/pre-swing. While the measurement approach presented here is limited to clinical populations with only minimal impairments, some elements of the model can also be incorporated into routine clinical gait analysis. Copyright © 2011 Elsevier B.V. All rights reserved.

A kinetic model for the penicillin biosynthetic pathway in

DEFF Research Database (Denmark)

Nielsen, Jens; Jørgensen, Henrik

1996-01-01

A kinetic model for the first two steps in the penicillin biosynthetic pathway, i.e. the ACV synthetase (ACVS) and the isopenicillin N synthetase (IPNS) is proposed. The model is based on Michaelis-Menten type kinetics with non-competitive inhibition of the ACVS by ACV, and competitive inhibition...... of the IPNS by glutathione. The model predicted flux through the pathway corresponds well with the measured rate of penicillin biosynthesis. From the kinetic model the elasticity coefficients and the flux control coefficients are calculated throughout a fed-batch cultivation, and it is found...

A kinetic model for chemical neurotransmission

Science.gov (United States)

Ramirez-Santiago, Guillermo; Martinez-Valencia, Alejandro; Fernandez de Miguel, Francisco

Recent experimental observations in presynaptic terminals at the neuromuscular junction indicate that there are stereotyped patterns of cooperativeness in the fusion of adjacent vesicles. That is, a vesicle in hemifusion process appears on the side of a fused vesicle and which is followed by another vesicle in a priming state while the next one is in a docking state. In this talk we present a kinetic model for this morphological pattern in which each vesicle state previous to the exocytosis is represented by a kinetic state. This chain states kinetic model can be analyzed by means of a Master equation whose solution is simulated with the stochastic Gillespie algorithm. With this approach we have reproduced the responses to the basal release in the absence of stimulation evoked by the electrical activity and the phenomena of facilitation and depression of neuromuscular synapses. This model offers new perspectives to understand the underlying phenomena in chemical neurotransmission based on molecular interactions that result in the cooperativity between vesicles during neurotransmitter release. DGAPA Grants IN118410 and IN200914 and Conacyt Grant 130031.

Transformation kinetics for nucleus clusters

International Nuclear Information System (INIS)

Villa, Elena; Rios, Paulo R.

2009-01-01

A rigorous mathematical approach based on stochastic geometry concepts is presented to extend previous Johnson-Mehl, Avrami, Kolmogorov treatment of transformation kinetics to situations in which nuclei are not homogeneously located in space but are located in clusters. An exact analytical solution is presented here for the first time assuming that nucleation sites follow a Matern cluster process. The influence of Matern cluster process parameters on subsequent growth kinetics and the microstructural path are illustrated by means of numerical examples. Moreover, using the superposition principle, exact analytical solutions are also obtained when nucleation takes place by a combination of a Matern cluster process and an inhomogeneous Poisson point process. The new solutions presented here significantly increase the number of exactly solvable cases available to formal kinetics.

Diffraction-based overlay measurement on dedicated mark using rigorous modeling method

Science.gov (United States)

Lu, Hailiang; Wang, Fan; Zhang, Qingyun; Chen, Yonghui; Zhou, Chang

2012-03-01

Diffraction Based Overlay (DBO) is widely evaluated by numerous authors, results show DBO can provide better performance than Imaging Based Overlay (IBO). However, DBO has its own problems. As well known, Modeling based DBO (mDBO) faces challenges of low measurement sensitivity and crosstalk between various structure parameters, which may result in poor accuracy and precision. Meanwhile, main obstacle encountered by empirical DBO (eDBO) is that a few pads must be employed to gain sufficient information on overlay-induced diffraction signature variations, which consumes more wafer space and costs more measuring time. Also, eDBO may suffer from mark profile asymmetry caused by processes. In this paper, we propose an alternative DBO technology that employs a dedicated overlay mark and takes a rigorous modeling approach. This technology needs only two or three pads for each direction, which is economic and time saving. While overlay measurement error induced by mark profile asymmetry being reduced, this technology is expected to be as accurate and precise as scatterometry technologies.

MODELING STYRENE HYDROGENATION KINETICS USING PALLADIUM CATALYSTS

Directory of Open Access Journals (Sweden)

G. T. Justino

Full Text Available Abstract The high octane number of pyrolysis gasoline (PYGAS explains its insertion in the gasoline pool. However, its use is troublesome due to the presence of gum-forming chemicals which, in turn, can be removed via hydrogenation. The use of Langmuir-Hinshelwood kinetic models was evaluated for hydrogenation of styrene, a typical gum monomer, using Pd/9%Nb2O5-Al2O3 as catalyst. Kinetic models accounting for hydrogen dissociative and non-dissociative adsorption were considered. The availability of one or two kinds of catalytic sites was analyzed. Experiments were carried out in a semi-batch reactor at constant temperature and pressure in the absence of transport limitations. The conditions used in each experiment varied between 16 - 56 bar and 60 - 100 ºC for pressure and temperature, respectively. The kinetic models were evaluated using MATLAB and EMSO software. Models using adsorption of hydrogen and organic molecules on the same type of site fitted the data best.

Thermodynamics of accuracy in kinetic proofreading: dissipation and efficiency trade-offs

International Nuclear Information System (INIS)

Rao, Riccardo; Peliti, Luca

2015-01-01

The high accuracy exhibited by biological information transcription processes is due to kinetic proofreading, i.e. by a mechanism which reduces the error rate of the information-handling process by driving it out of equilibrium. We provide a consistent thermodynamic description of enzyme-assisted assembly processes involving competing substrates, in a master equation framework. We introduce and evaluate a measure of the efficiency based on rigorous non-equilibrium inequalities. The performance of several proofreading models are thus analyzed and the related time, dissipation and efficiency versus error trade-offs exhibited for different discrimination regimes. We finally introduce and analyze in the same framework a simple model which takes into account correlations between consecutive enzyme-assisted assembly steps. This work highlights the relevance of the distinction between energetic and kinetic discrimination regimes in enzyme-substrate interactions. (paper)

A mathematical model for iodine kinetics

International Nuclear Information System (INIS)

Silva, E.A.T. da.

1976-01-01

A mathematical model for the iodine kinetics in thyroid is presented followed by its analytical solution. An eletroanalogical model is also developed for a simplified stage and another is proposed for the main case [pt

Developments in kinetic modelling of chalcocite particle oxidation

Energy Technology Data Exchange (ETDEWEB)

Jaervi, J; Ahokainen, T; Jokilaakso, A [Helsinki Univ. of Technology, Otaniemi (Finland). Lab. of Materials Processing and Powder Metallurgy

1998-12-31

A mathematical model for simulating chalcocite particle oxidation is presented. Combustion of pure chalcocite with oxygen is coded as a kinetic module which can be connected as a separate part of commercial CFD-package, PHOENICS. Heat transfer, fluid flow and combustion phenomena can be simulated using CFD-calculation together with the kinetic model. Interaction between gas phase and particles are taken into account by source terms. The aim of the kinetic model is to calculate the particle temperature, contents of species inside the particle, oxygen consumption and formation of sulphur dioxide. Four oxidation reactions are considered and the shrinking core model is used to describe the rate of the oxidation reactions. The model is verified by simulating the particle oxidation reactions in a laboratory scale laminar-flow furnace under different conditions and the model predicts the effects of charges correctly. In the future, the model validation will be done after experimental studies in the laminar flow-furnace. (author) 18 refs.

Developments in kinetic modelling of chalcocite particle oxidation

Energy Technology Data Exchange (ETDEWEB)

Jaervi, J.; Ahokainen, T.; Jokilaakso, A. [Helsinki Univ. of Technology, Otaniemi (Finland). Lab. of Materials Processing and Powder Metallurgy

1997-12-31

A mathematical model for simulating chalcocite particle oxidation is presented. Combustion of pure chalcocite with oxygen is coded as a kinetic module which can be connected as a separate part of commercial CFD-package, PHOENICS. Heat transfer, fluid flow and combustion phenomena can be simulated using CFD-calculation together with the kinetic model. Interaction between gas phase and particles are taken into account by source terms. The aim of the kinetic model is to calculate the particle temperature, contents of species inside the particle, oxygen consumption and formation of sulphur dioxide. Four oxidation reactions are considered and the shrinking core model is used to describe the rate of the oxidation reactions. The model is verified by simulating the particle oxidation reactions in a laboratory scale laminar-flow furnace under different conditions and the model predicts the effects of charges correctly. In the future, the model validation will be done after experimental studies in the laminar flow-furnace. (author) 18 refs.

Interval-parameter chance-constraint programming model for end-of-life vehicles management under rigorous environmental regulations.

Science.gov (United States)

Simic, Vladimir

2016-06-01

As the number of end-of-life vehicles (ELVs) is estimated to increase to 79.3 million units per year by 2020 (e.g., 40 million units were generated in 2010), there is strong motivation to effectively manage this fast-growing waste flow. Intensive work on management of ELVs is necessary in order to more successfully tackle this important environmental challenge. This paper proposes an interval-parameter chance-constraint programming model for end-of-life vehicles management under rigorous environmental regulations. The proposed model can incorporate various uncertainty information in the modeling process. The complex relationships between different ELV management sub-systems are successfully addressed. Particularly, the formulated model can help identify optimal patterns of procurement from multiple sources of ELV supply, production and inventory planning in multiple vehicle recycling factories, and allocation of sorted material flows to multiple final destinations under rigorous environmental regulations. A case study is conducted in order to demonstrate the potentials and applicability of the proposed model. Various constraint-violation probability levels are examined in detail. Influences of parameter uncertainty on model solutions are thoroughly investigated. Useful solutions for the management of ELVs are obtained under different probabilities of violating system constraints. The formulated model is able to tackle a hard, uncertainty existing ELV management problem. The presented model has advantages in providing bases for determining long-term ELV management plans with desired compromises between economic efficiency of vehicle recycling system and system-reliability considerations. The results are helpful for supporting generation and improvement of ELV management plans. Copyright © 2016 Elsevier Ltd. All rights reserved.

A kinetic model for hydrodesulfurisation

Energy Technology Data Exchange (ETDEWEB)

Sau, M.; Narasimhan, C.S.L.; Verma, R.P. [Indian Oil Corporation Limited, Research and Development Centre, Faridabad (India)

1997-07-01

Due to stringent environmental considerations and related insistence on low sulfur fuels, hydrodesulfurisation has emerged as an important component of any refining scheme globally. The process is used ranging from Naphta/Kerosine hydrotreating to heavy oil hydrotreating. Processes such as Deep gas oil desulfurisation aiming at reduction of sulfur levels to less than 500 ppm have emerged as major players in the scenario. Hydrodesulfurisation (HDS) involves parallel desulfurisation of different organo-sulfur compounds present in the complex petroleum mixtures. In order to design, monitor, optimise and control the HDS reactor, it is necessary to have a detailed, yet simple model which follows the reaction chemistry accurately. In the present paper, a kinetic model is presented for HDS using continuum theory of lumping. The sulfur distribution in the reaction mixture is treated as continuum and parallel reaction networks are devised for kinetic modelling using continuum theory of lumping approach. The model based on the above approach follows the HDS chemistry reasonably well and hence the model parameters are almost feed invariant. Methods are also devised to incorporate heat and pressure effects into the model. The model has been validated based on commercial kero-HDS data. It is found that the model predictions agree with the experimental/commercial data. 17 refs.

Kinetics model development of cocoa bean fermentation

Science.gov (United States)

Kresnowati, M. T. A. P.; Gunawan, Agus Yodi; Muliyadini, Winny

2015-12-01

Although Indonesia is one of the biggest cocoa beans producers in the world, Indonesian cocoa beans are oftenly of low quality and thereby frequently priced low in the world market. In order to improve the quality, adequate post-harvest cocoa processing techniques are required. Fermentation is the vital stage in series of cocoa beans post harvest processing which could improve the quality of cocoa beans, in particular taste, aroma, and colours. During the fermentation process, combination of microbes grow producing metabolites that serve as the precursors for cocoa beans flavour. Microbial composition and thereby their activities will affect the fermentation performance and influence the properties of cocoa beans. The correlation could be reviewed using a kinetic model that includes unstructured microbial growth, substrate utilization and metabolic product formation. The developed kinetic model could be further used to design cocoa bean fermentation process to meet the expected quality. Further the development of kinetic model of cocoa bean fermentation also serve as a good case study of mixed culture solid state fermentation, that has rarely been studied. This paper presents the development of a kinetic model for solid-state cocoa beans fermentation using an empirical approach. Series of lab scale cocoa bean fermentations, either natural fermentations without starter addition or fermentations with mixed yeast and lactic acid bacteria starter addition, were used for model parameters estimation. The results showed that cocoa beans fermentation can be modelled mathematically and the best model included substrate utilization, microbial growth, metabolites production and its transport. Although the developed model still can not explain the dynamics in microbial population, this model can sufficiently explained the observed changes in sugar concentration as well as metabolic products in the cocoa bean pulp.

Kinetic and thermodynamic modelling of TBP synthesis processes

International Nuclear Information System (INIS)

Azzouz, A.; Attou, M.

1989-02-01

The present paper deals with kinetic and thermodynamic modellisation of tributylphosphate (TBP) synthesis processes. Its aim consists in a purely comparative study of two different synthesis ways i.e. direct and indirect estirification of butanol. The methodology involves two steps. The first step consists in approximating curves which describe the process evolution and their dependence on the main parameters. The results gave a kinetic model of the process rate yielding in TBP. Further, on the basis of thermodynamic data concerning the various involved compounds a theoretical model was achieved. The calculations were carried out in Basic language and an interpolation mathematical method was applied to approximate the kinetic curves. The thermodynamic calculations were achieved on the basis of GIBBS' free energy using a VAX type computer and a VT240 terminal. The calculations accuracy was reasonable and within the norms. For each process, the confrontation of both models leads to an appreciable accord. In the two processes, the thermodynamic models were similar although the kinetic equations present different reaction orders. Hence the reaction orders were determined by a mathematical method which conists in searching the minimal difference between an empiric relation and a kinetic model with fixed order. This corresponds in fact in testing the model proposed at various reaction order around the suspected value. The main idea which results from such a work is that this kind of processes is well fitting with the model without taking into account the side chain reactions. The process behaviour is like that of a single reaction having a quasi linear dependence of the rate yielding and the reaction time for both processes

Experimental evaluation of rigor mortis. VI. Effect of various causes of death on the evolution of rigor mortis.

Science.gov (United States)

Krompecher, T; Bergerioux, C; Brandt-Casadevall, C; Gujer, H R

1983-07-01

The evolution of rigor mortis was studied in cases of nitrogen asphyxia, drowning and strangulation, as well as in fatal intoxications due to strychnine, carbon monoxide and curariform drugs, using a modified method of measurement. Our experiments demonstrated that: (1) Strychnine intoxication hastens the onset and passing of rigor mortis. (2) CO intoxication delays the resolution of rigor mortis. (3) The intensity of rigor may vary depending upon the cause of death. (4) If the stage of rigidity is to be used to estimate the time of death, it is necessary: (a) to perform a succession of objective measurements of rigor mortis intensity; and (b) to verify the eventual presence of factors that could play a role in the modification of its development.

Layout optimization of DRAM cells using rigorous simulation model for NTD

Science.gov (United States)

Jeon, Jinhyuck; Kim, Shinyoung; Park, Chanha; Yang, Hyunjo; Yim, Donggyu; Kuechler, Bernd; Zimmermann, Rainer; Muelders, Thomas; Klostermann, Ulrich; Schmoeller, Thomas; Do, Mun-hoe; Choi, Jung-Hoe

2014-03-01

scanning electron microscope (SEM) measurements. High resist impact and difficult model data acquisition demand for a simulation model that hat is capable of extrapolating reliably beyond its calibration dataset. We use rigorous simulation models to provide that predictive performance. We have discussed the need of a rigorous mask optimization process for DRAM contact cell layout yielding mask layouts that are optimal in process performance, mask manufacturability and accuracy. In this paper, we have shown the step by step process from analytical illumination source derivation, a NTD and application tailored model calibration to layout optimization such as OPC and SRAF placement. Finally the work has been verified with simulation and experimental results on wafer.

Kinetics model of bainitic transformation with stress

Science.gov (United States)

Zhou, Mingxing; Xu, Guang; Hu, Haijiang; Yuan, Qing; Tian, Junyu

2018-01-01

Thermal simulations were conducted on a Gleeble 3800 simulator. The main purpose is to investigate the effects of stress on the kinetics of bainitic transformation in a Fe-C-Mn-Si advanced high strength bainitic steel. Previous studies on modeling the kinetics of stress affected bainitic transformation only considered the stress below the yield strength of prior austenite. In the present study, the stress above the yield strength of prior austenite is taken into account. A new kinetics model of bainitic transformation dependent on the stress (including the stresses below and above the yield strength of prior austenite) and the transformation temperature is proposed. The new model presents a good agreement with experimental results. In addition, it is found that the acceleration degree of stress on bainitic transformation increases with the stress whether its magnitude is below or above the yield strength of austenite, but the increasing rate gradually slows down when the stress is above the yield strength of austenite.

Formulation, construction and analysis of kinetic models of metabolism: A review of modelling frameworks

DEFF Research Database (Denmark)

Saa, Pedro A.; Nielsen, Lars K.

2017-01-01

Kinetic models are critical to predict the dynamic behaviour of metabolic networks. Mechanistic kinetic models for large networks remain uncommon due to the difficulty of fitting their parameters. Recent modelling frameworks promise new ways to overcome this obstacle while retaining predictive ca...

Sum rule limitations of kinetic particle-production models

International Nuclear Information System (INIS)

Knoll, J.; CEA Centre d'Etudes Nucleaires de Grenoble, 38; Guet, C.

1988-04-01

Photoproduction and absorption sum rules generalized to systems at finite temperature provide a stringent check on the validity of kinetic models for the production of hard photons in intermediate energy nuclear collisions. We inspect such models for the case of nuclear matter at finite temperature employed in a kinetic regime which copes those encountered in energetic nuclear collisions, and find photon production rates which significantly exceed the limits imposed by the sum rule even under favourable concession. This suggests that coherence effects are quite important and the production of photons cannot be considered as an incoherent addition of individual NNγ production processes. The deficiencies of present kinetic models may also apply for the production of probes such as the pion which do not couple perturbatively to the nuclear currents. (orig.)

Kinetic models of cell growth, substrate utilization and bio ...

African Journals Online (AJOL)

Bio-decolorization kinetic studies of distillery effluent in a batch culture were conducted using Aspergillus fumigatus. A simple model was proposed using the Logistic Equation for the growth, Leudeking-Piret kinetics for bio-decolorization, and also for substrate utilization. The proposed models appeared to provide a suitable ...

Kinetic k-essence ghost dark energy model

International Nuclear Information System (INIS)

Rozas-Fernández, Alberto

2012-01-01

A ghost dark energy model has been recently put forward to explain the current accelerated expansion of the Universe. In this model, the energy density of ghost dark energy, which comes from the Veneziano ghost of QCD, is proportional to the Hubble parameter, ρ D =αH. Here α is a constant of order Λ QCD 3 where Λ QCD ∼100 MeV is the QCD mass scale. We consider a connection between ghost dark energy with/without interaction between the components of the dark sector and the kinetic k-essence field. It is shown that the cosmological evolution of the ghost dark energy dominated Universe can be completely described a kinetic k-essence scalar field. We reconstruct the kinetic k-essence function F(X) in a flat Friedmann-Robertson-Walker Universe according to the evolution of ghost dark energy density.

Improved rigorous upper bounds for transport due to passive advection described by simple models of bounded systems

International Nuclear Information System (INIS)

Kim, Chang-Bae; Krommes, J.A.

1988-08-01

The work of Krommes and Smith on rigorous upper bounds for the turbulent transport of a passively advected scalar [/ital Ann. Phys./ 177:246 (1987)] is extended in two directions: (1) For their ''reference model,'' improved upper bounds are obtained by utilizing more sophisticated two-time constraints which include the effects of cross-correlations up to fourth order. Numerical solutions of the model stochastic differential equation are also obtained; they show that the new bounds compare quite favorably with the exact results, even at large Reynolds and Kubo numbers. (2) The theory is extended to take account of a finite spatial autocorrelation length L/sub c/. As a reasonably generic example, the problem of particle transport due to statistically specified stochastic magnetic fields in a collisionless turbulent plasma is revisited. A bound is obtained which reduces for small L/sub c/ to the quasilinear limit and for large L/sub c/ to the strong turbulence limit, and which provides a reasonable and rigorous interpolation for intermediate values of L/sub c/. 18 refs., 6 figs

Phase-field modeling of corrosion kinetics under dual-oxidants

Science.gov (United States)

Wen, You-Hai; Chen, Long-Qing; Hawk, Jeffrey A.

2012-04-01

A phase-field model is proposed to simulate corrosion kinetics under a dual-oxidant atmosphere. It will be demonstrated that the model can be applied to simulate corrosion kinetics under oxidation, sulfidation and simultaneous oxidation/sulfidation processes. Phase-dependent diffusivities are incorporated in a natural manner and allow more realistic modeling as the diffusivities usually differ by many orders of magnitude in different phases. Simple free energy models are then used for testing the model while calibrated free energy models can be implemented for quantitative modeling.

Kinetic equations for the collisional plasma model

International Nuclear Information System (INIS)

Rij, W.I. Van; Meier, H.K.; Beasley, C.O. Jr.; McCune, J.E.

1977-01-01

Using the Collisional Plasma Model (CPM) representation, expressions are derived for the Vlasov operator, both in its general form and in the drift-kinetic approximation following the recursive derivation by Hazeltine. The expressions for the operators give easily calculated couplings between neighbouring components of the CPM representation. Expressions for various macroscopic observables in the drift-kinetics approximation are also given. (author)

RETRAN-02 one-dimensional kinetics model: a review

International Nuclear Information System (INIS)

Gose, G.C.; McClure, J.A.

1986-01-01

RETRAN-02 is a modular code system that has been designed for one-dimensional, transient thermal-hydraulics analysis. In RETRAN-02, core power behavior may be treated using a one-dimensional reactor kinetics model. This model allows the user to investigate the interaction of time- and space-dependent effects in the reactor core on overall system behavior for specific LWR operational transients. The purpose of this paper is to review the recent analysis and development activities related to the one dimensional kinetics model in RETRAN-02

Lumping procedure for a kinetic model of catalytic naphtha reforming

Directory of Open Access Journals (Sweden)

H. M. Arani

2009-12-01

Full Text Available A lumping procedure is developed for obtaining kinetic and thermodynamic parameters of catalytic naphtha reforming. All kinetic and deactivation parameters are estimated from industrial data and thermodynamic parameters are calculated from derived mathematical expressions. The proposed model contains 17 lumps that include the C6 to C8+ hydrocarbon range and 15 reaction pathways. Hougen-Watson Langmuir-Hinshelwood type reaction rate expressions are used for kinetic simulation of catalytic reactions. The kinetic parameters are benchmarked with several sets of plant data and estimated by the SQP optimization method. After calculation of deactivation and kinetic parameters, plant data are compared with model predictions and only minor deviations between experimental and calculated data are generally observed.

Improved point-kinetics model for the BWR control rod drop accident

International Nuclear Information System (INIS)

Neogy, P.; Wakabayashi, T.; Carew, J.F.

1985-01-01

A simple prescription to account for spatial feedback weighting effects in RDA (rod drop accident) point-kinetics analyses has been derived and tested. The point-kinetics feedback model is linear in the core peaking factor, F/sub Q/, and in the core average void fraction and fuel temperature. Comparison with detailed spatial kinetics analyses indicates that the improved point-kinetics model provides an accurate description of the BWR RDA

Rigorous Science: a How-To Guide

Directory of Open Access Journals (Sweden)

Arturo Casadevall

2016-11-01

Full Text Available Proposals to improve the reproducibility of biomedical research have emphasized scientific rigor. Although the word “rigor” is widely used, there has been little specific discussion as to what it means and how it can be achieved. We suggest that scientific rigor combines elements of mathematics, logic, philosophy, and ethics. We propose a framework for rigor that includes redundant experimental design, sound statistical analysis, recognition of error, avoidance of logical fallacies, and intellectual honesty. These elements lead to five actionable recommendations for research education.

Quantum kinetic Ising models

International Nuclear Information System (INIS)

Augusiak, R; Cucchietti, F M; Lewenstein, M; Haake, F

2010-01-01

In this paper, we introduce a quantum generalization of classical kinetic Ising models (KIM), described by a certain class of quantum many-body master equations. Similarly to KIMs with detailed balance that are equivalent to certain Hamiltonian systems, our models reduce to a set of Hamiltonian systems determining the dynamics of the elements of the many-body density matrix. The ground states of these Hamiltonians are well described by the matrix product, or pair entangled projected states. We discuss critical properties of such Hamiltonians, as well as entanglement properties of their low-energy states.

Physiological studies of muscle rigor mortis in the fowl

International Nuclear Information System (INIS)

Nakahira, S.; Kaneko, K.; Tanaka, K.

1990-01-01

A simple system was developed for continuous measurement of muscle contraction during nor mortis. Longitudinal muscle strips dissected from the Peroneus Longus were suspended in a plastic tube containing liquid paraffin. Mechanical activity was transmitted to a strain-gauge transducer which is connected to a potentiometric pen-recorder. At the onset of measurement 1.2g was loaded on the muscle strip. This model was used to study the muscle response to various treatments during nor mortis. All measurements were carried out under the anaerobic condition at 17°C, except otherwise stated. 1. The present system was found to be quite useful for continuous measurement of muscle rigor course. 2. Muscle contraction under the anaerobic condition at 17°C reached a peak about 2 hours after the onset of measurement and thereafter it relaxed at a slow rate. In contrast, the aerobic condition under a high humidity resulted in a strong rigor, about three times stronger than that in the anaerobic condition. 3. Ultrasonic treatment (37, 000-47, 000Hz) at 25°C for 10 minutes resulted in a moderate muscle rigor. 4. Treatment of muscle strip with 2mM EGTA at 30°C for 30 minutes led to a relaxation of the muscle. 5. The muscle from the birds killed during anesthesia with pentobarbital sodium resulted in a slow rate of rigor, whereas the birds killed one day after hypophysectomy led to a quick muscle rigor as seen in intact controls. 6. A slight muscle rigor was observed when muscle strip was placed in a refrigerator at 0°C for 18.5 hours and thereafter temperature was kept at 17°C. (author)

Kinetics of steel slag leaching: Batch tests and modeling

International Nuclear Information System (INIS)

De Windt, Laurent; Chaurand, Perrine; Rose, Jerome

2011-01-01

Reusing steel slag as an aggregate for road construction requires to characterize the leaching kinetics and metal releases. In this study, basic oxygen furnace (BOF) steel slag were subjected to batch leaching tests at liquid to solid ratios (L/S) of 10 and 100 over 30 days; the leachate chemistry being regularly sampled in time. A geochemical model of the steel slag is developed and validated from experimental data, particularly the evolution with leaching of mineralogical composition of the slag and trace element speciation. Kinetics is necessary for modeling the primary phase leaching, whereas a simple thermodynamic equilibrium approach can be used for secondary phase precipitation. The proposed model simulates the kinetically-controlled dissolution (hydrolysis) of primary phases, the precipitation of secondary phases (C-S-H, hydroxide and spinel), the pH and redox conditions, and the progressive release of major elements as well as the metals Cr and V. Modeling indicates that the dilution effect of the L/S ratio is often coupled to solubility-controlled processes, which are sensitive to both the pH and the redox potential. A sensitivity analysis of kinetic uncertainties on the modeling of element releases is performed.

One-dimensional reactor kinetics model for RETRAN

International Nuclear Information System (INIS)

Gose, G.C.; Peterson, C.E.; Ellis, N.L.; McClure, J.A.

1981-01-01

Previous versions of RETRAN have had only a point kinetics model to describe the reactor core behavior during thermal-hydraulic transients. The principal assumption in deriving the point kinetics model is that the neutron flux may be separated into a time-dependent amplitude funtion and a time-independent shape function. Certain types of transients cannot be correctly analyzed under this assumption, since proper definitions for core average quantities such as reactivity or lifetime include the inner product of the adjoint flux with the perturbed flux. A one-dimensional neutronics model has been included in a preliminary version of RETRAN-02. The ability to account for flux shape changes will permit an improved representation of the thermal and hydraulic feedback effects. This paper describes the neutronics model and discusses some of the analyses

Kinetic modeling of antimony(III) oxidation and sorption in soils.

Science.gov (United States)

Cai, Yongbing; Mi, Yuting; Zhang, Hua

2016-10-05

Kinetic batch and saturated column experiments were performed to study the oxidation, adsorption and transport of Sb(III) in two soils with contrasting properties. Kinetic and column experiment results clearly demonstrated the extensive oxidation of Sb(III) in soils, and this can in return influence the adsorption and transport of Sb. Both sorption capacity and kinetic oxidation rate were much higher in calcareous Huanjiang soil than in acid red Yingtan soil. The results indicate that soil serve as a catalyst in promoting oxidation of Sb(III) even under anaerobic conditions. A PHREEQC model with kinetic formulations was developed to simulate the oxidation, sorption and transport of Sb(III) in soils. The model successfully described Sb(III) oxidation and sorption data in kinetic batch experiment. It was less successful in simulating the reactive transport of Sb(III) in soil columns. Additional processes such as colloid facilitated transport need to be quantified and considered in the model. Copyright © 2016 Elsevier B.V. All rights reserved.

Kinetic Modeling of a Heterogeneous Fenton Oxidative Treatment of Petroleum Refining Wastewater

Science.gov (United States)

Basheer Hasan, Diya'uddeen; Abdul Raman, Abdul Aziz; Wan Daud, Wan Mohd Ashri

2014-01-01

The mineralisation kinetics of petroleum refinery effluent (PRE) by Fenton oxidation were evaluated. Within the ambit of the experimental data generated, first-order kinetic model (FKM), generalised lumped kinetic model (GLKM), and generalized kinetic model (GKM) were tested. The obtained apparent kinetic rate constants for the initial oxidation step (k 2′), their final oxidation step (k 1′), and the direct conversion to endproducts step (k 3′) were 10.12, 3.78, and 0.24 min−1 for GKM; 0.98, 0.98, and nil min−1 for GLKM; and nil, nil, and >0.005 min−1 for FKM. The findings showed that GKM is superior in estimating the mineralization kinetics. PMID:24592152

Chemical Kinetic Modeling of 2-Methylhexane Combustion

KAUST Repository

Mohamed, Samah Y.; Sarathy, Mani

2015-01-01

necessity, as new experiments and advanced theories show inaccuracy in certain portions of the models. This study focuses on updating thermodynamic data and kinetic model for a gasoline surrogate fuel, 2-methylhexane, with recently published group values

A kinetic model for the glucose/glycine Maillard reaction pathways

NARCIS (Netherlands)

Martins, S.I.F.S.; Boekel, van M.A.J.S.

2005-01-01

A comprehensive kinetic model for the glucose/glycine Maillard reaction is proposed based on an approach called multiresponse kinetic modelling. Special attention was paid to reactants, intermediates and end products: -fructose, N-(1-deoxy--fructos-1-yl)-glycine (DFG), 1-deoxy-2,3-hexodiulose and

Modeling of hydrogen production methods: Single particle model and kinetics assessment

Energy Technology Data Exchange (ETDEWEB)

Miller, R.S.; Bellan, J. [California Institute of Technology, Pasadena, CA (United States)

1996-10-01

The investigation carried out by the Jet Propulsion Laboratory (JPL) is devoted to the modeling of biomass pyrolysis reactors producing an oil vapor (tar) which is a precursor to hydrogen. This is an informal collaboration with NREL whereby JPL uses the experimentally-generated NREL data both as initial and boundary conditions for the calculations, and as a benchmark for model validation. The goal of this investigation is to find drivers of biomass fast-pyrolysis in the low temperature regime. The rationale is that experimental observations produce sparse discrete conditions for model validation, and that numerical simulations produced with a validated model are an economic way to find control parameters and an optimal operation regime, thereby circumventing costly changes in hardware and tests. During this first year of the investigation, a detailed mathematical model has been formulated for the temporal and spatial accurate modeling of solid-fluid reactions in biomass particles. These are porous particles for which volumetric reaction rate data is known a priori and both the porosity and the permeability of the particle are large enough to allow for continuous gas phase flow. The methodology has been applied to the pyrolysis of spherically symmetric biomass particles by considering previously published kinetics schemes for both cellulose and wood. The results show that models which neglect the thermal and species boundary layers exterior to the particle will generally over predict both the pyrolysis rates and experimentally obtainable tar yields. An evaluation of the simulation results through comparisons with experimental data indicates that while the cellulose kinetics is reasonably accurate, the wood pyrolysis kinetics is not accurate; particularly at high reactor temperatures. Current effort in collaboration with NREL is aimed at finding accurate wood kinetics.

Experimental evaluation of rigor mortis. VII. Effect of ante- and post-mortem electrocution on the evolution of rigor mortis.

Science.gov (United States)

Krompecher, T; Bergerioux, C

1988-01-01

The influence of electrocution on the evolution of rigor mortis was studied on rats. Our experiments showed that: (1) Electrocution hastens the onset of rigor mortis. After an electrocution of 90 s, a complete rigor develops already 1 h post-mortem (p.m.) compared to 5 h p.m. for the controls. (2) Electrocution hastens the passing of rigor mortis. After an electrocution of 90 s, the first significant decrease occurs at 3 h p.m. (8 h p.m. in the controls). (3) These modifications in rigor mortis evolution are less pronounced in the limbs not directly touched by the electric current. (4) In case of post-mortem electrocution, the changes are slightly less pronounced, the resistance is higher and the absorbed energy is lower as compared with the ante-mortem electrocution cases. The results are completed by two practical observations on human electrocution cases.

Dynamic Model of Basic Oxygen Steelmaking Process Based on Multi-zone Reaction Kinetics: Model Derivation and Validation

Science.gov (United States)

Rout, Bapin Kumar; Brooks, Geoff; Rhamdhani, M. Akbar; Li, Zushu; Schrama, Frank N. H.; Sun, Jianjun

2018-04-01

A multi-zone kinetic model coupled with a dynamic slag generation model was developed for the simulation of hot metal and slag composition during the basic oxygen furnace (BOF) operation. The three reaction zones (i) jet impact zone, (ii) slag-bulk metal zone, (iii) slag-metal-gas emulsion zone were considered for the calculation of overall refining kinetics. In the rate equations, the transient rate parameters were mathematically described as a function of process variables. A micro and macroscopic rate calculation methodology (micro-kinetics and macro-kinetics) were developed to estimate the total refining contributed by the recirculating metal droplets through the slag-metal emulsion zone. The micro-kinetics involves developing the rate equation for individual droplets in the emulsion. The mathematical models for the size distribution of initial droplets, kinetics of simultaneous refining of elements, the residence time in the emulsion, and dynamic interfacial area change were established in the micro-kinetic model. In the macro-kinetics calculation, a droplet generation model was employed and the total amount of refining by emulsion was calculated by summing the refining from the entire population of returning droplets. A dynamic FetO generation model based on oxygen mass balance was developed and coupled with the multi-zone kinetic model. The effect of post-combustion on the evolution of slag and metal composition was investigated. The model was applied to a 200-ton top blowing converter and the simulated value of metal and slag was found to be in good agreement with the measured data. The post-combustion ratio was found to be an important factor in controlling FetO content in the slag and the kinetics of Mn and P in a BOF process.

Modelling reveals kinetic advantages of co-transcriptional splicing.

Directory of Open Access Journals (Sweden)

Stuart Aitken

2011-10-01

Full Text Available Messenger RNA splicing is an essential and complex process for the removal of intron sequences. Whereas the composition of the splicing machinery is mostly known, the kinetics of splicing, the catalytic activity of splicing factors and the interdependency of transcription, splicing and mRNA 3' end formation are less well understood. We propose a stochastic model of splicing kinetics that explains data obtained from high-resolution kinetic analyses of transcription, splicing and 3' end formation during induction of an intron-containing reporter gene in budding yeast. Modelling reveals co-transcriptional splicing to be the most probable and most efficient splicing pathway for the reporter transcripts, due in part to a positive feedback mechanism for co-transcriptional second step splicing. Model comparison is used to assess the alternative representations of reactions. Modelling also indicates the functional coupling of transcription and splicing, because both the rate of initiation of transcription and the probability that step one of splicing occurs co-transcriptionally are reduced, when the second step of splicing is abolished in a mutant reporter.

Modelling reveals kinetic advantages of co-transcriptional splicing.

Science.gov (United States)

Aitken, Stuart; Alexander, Ross D; Beggs, Jean D

2011-10-01

Messenger RNA splicing is an essential and complex process for the removal of intron sequences. Whereas the composition of the splicing machinery is mostly known, the kinetics of splicing, the catalytic activity of splicing factors and the interdependency of transcription, splicing and mRNA 3' end formation are less well understood. We propose a stochastic model of splicing kinetics that explains data obtained from high-resolution kinetic analyses of transcription, splicing and 3' end formation during induction of an intron-containing reporter gene in budding yeast. Modelling reveals co-transcriptional splicing to be the most probable and most efficient splicing pathway for the reporter transcripts, due in part to a positive feedback mechanism for co-transcriptional second step splicing. Model comparison is used to assess the alternative representations of reactions. Modelling also indicates the functional coupling of transcription and splicing, because both the rate of initiation of transcription and the probability that step one of splicing occurs co-transcriptionally are reduced, when the second step of splicing is abolished in a mutant reporter.

A multi water bag model of drift kinetic electron plasma

International Nuclear Information System (INIS)

Morel, P.; Dreydemy Ghiro, F.; Berionni, V.; Gurcan, O.D.; Coulette, D.; Besse, N.

2014-01-01

A Multi Water Bag model is proposed for describing drift kinetic plasmas in a magnetized cylindrical geometry, relevant for various experimental devices, solar wind modeling... The Multi Water Bag (MWB) model is adapted to the description of a plasma with kinetic electrons as well as an arbitrary number of kinetic ions. This allows to describe the kinetic dynamics of the electrons, making possible the study of electron temperature gradient (ETG) modes, in addition to the effects of non adiabatic electrons on the ion temperature gradient (ITG) modes, that are of prime importance in the magnetized plasmas micro-turbulence [X. Garbet, Y. Idomura, L. Villard, T.H. Watanabe, Nucl. Fusion 50, 043002 (2010); J.A. Krommes, Ann. Rev. Fluid Mech. 44, 175 (2012)]. The MWB model is shown to link kinetic and fluid descriptions, depending on the number of bags considered. Linear stability of the ETG modes is presented and compared to the existing results regarding cylindrical ITG modes [P. Morel, E. Gravier, N. Besse, R. Klein, A. Ghizzo, P. Bertrand, W. Garbet, Ph. Ghendrih, V. Grandgirard, Y. Sarazin, Phys. Plasmas 14, 112109 (2007)]. (authors)

Rigorous spin-spin correlation function of Ising model on a special kind of Sierpinski Carpets

International Nuclear Information System (INIS)

Yang, Z.R.

1993-10-01

We have exactly calculated the rigorous spin-spin correlation function of Ising model on a special kind of Sierpinski Carpets (SC's) by means of graph expansion and a combinatorial approach and investigated the asymptotic behaviour in the limit of long distance. The result show there is no long range correlation between spins at any finite temperature which indicates no existence of phase transition and thus finally confirms the conclusion produced by the renormalization group method and other physical arguments. (author). 7 refs, 6 figs

Bayesian inference of chemical kinetic models from proposed reactions

KAUST Repository

Galagali, Nikhil

2015-02-01

© 2014 Elsevier Ltd. Bayesian inference provides a natural framework for combining experimental data with prior knowledge to develop chemical kinetic models and quantify the associated uncertainties, not only in parameter values but also in model structure. Most existing applications of Bayesian model selection methods to chemical kinetics have been limited to comparisons among a small set of models, however. The significant computational cost of evaluating posterior model probabilities renders traditional Bayesian methods infeasible when the model space becomes large. We present a new framework for tractable Bayesian model inference and uncertainty quantification using a large number of systematically generated model hypotheses. The approach involves imposing point-mass mixture priors over rate constants and exploring the resulting posterior distribution using an adaptive Markov chain Monte Carlo method. The posterior samples are used to identify plausible models, to quantify rate constant uncertainties, and to extract key diagnostic information about model structure-such as the reactions and operating pathways most strongly supported by the data. We provide numerical demonstrations of the proposed framework by inferring kinetic models for catalytic steam and dry reforming of methane using available experimental data.

Modeling uptake kinetics of cadmium by field-grown lettuce

Energy Technology Data Exchange (ETDEWEB)

Chen Weiping [Department of Environmental Sciences, University of California, 900 University Avenue, Riverside, CA 92521 (United States)], E-mail: chenweip@yahoo.com.cn; Li Lianqing [Institute of Resources, Ecosystem and Environment of Agriculture, Nanjing Agricultural University, Nanjing 210095 (China); Chang, Andrew C.; Wu Laosheng [Department of Environmental Sciences, University of California, 900 University Avenue, Riverside, CA 92521 (United States); Kwon, Soon-Ik [Agricultural Environmental and Ecology Division, National Institute of Agricultural Science and Technology, Suwon 441-707 (Korea, Republic of); Bottoms, Rick [Desert Research and Extension Center, 1004 East Holton Road, El Centro, CA 92243 (United States)

2008-03-15

Cadmium uptake by field grown Romaine lettuce treated with P-fertilizers of different Cd levels was investigated over an entire growing season. Results indicated that the rate of Cd uptake at a given time of the season can be satisfactorily described by the Michaelis-Menten kinetics, that is, plant uptake increases as the Cd concentration in soil solution increases, and it gradually approaches a saturation level. However, the rate constant of the Michaelis-Menten kinetics changes over the growing season. Under a given soil Cd level, the cadmium content in plant tissue decreases exponentially with time. To account for the dynamic nature of Cd uptake, a kinetic model integrating the time factor was developed to simulate Cd plant uptake over the growing season: C{sub Plant} = C{sub Solution} . PUF{sub max} . exp[-b . t], where C{sub Plant} and C{sub Solution} refer to the Cd content in plant tissue and soil solution, respectively, PUF{sub max} and b are kinetic constants. - A kinetic model was developed to evaluate the uptake of Cd under field conditions.

Modeling uptake kinetics of cadmium by field-grown lettuce

International Nuclear Information System (INIS)

Chen Weiping; Li Lianqing; Chang, Andrew C.; Wu Laosheng; Kwon, Soon-Ik; Bottoms, Rick

2008-01-01

Cadmium uptake by field grown Romaine lettuce treated with P-fertilizers of different Cd levels was investigated over an entire growing season. Results indicated that the rate of Cd uptake at a given time of the season can be satisfactorily described by the Michaelis-Menten kinetics, that is, plant uptake increases as the Cd concentration in soil solution increases, and it gradually approaches a saturation level. However, the rate constant of the Michaelis-Menten kinetics changes over the growing season. Under a given soil Cd level, the cadmium content in plant tissue decreases exponentially with time. To account for the dynamic nature of Cd uptake, a kinetic model integrating the time factor was developed to simulate Cd plant uptake over the growing season: C Plant = C Solution . PUF max . exp[-b . t], where C Plant and C Solution refer to the Cd content in plant tissue and soil solution, respectively, PUF max and b are kinetic constants. - A kinetic model was developed to evaluate the uptake of Cd under field conditions

Detection of kinetic change points in piece-wise linear single molecule motion

Science.gov (United States)

Hill, Flynn R.; van Oijen, Antoine M.; Duderstadt, Karl E.

2018-03-01

Single-molecule approaches present a powerful way to obtain detailed kinetic information at the molecular level. However, the identification of small rate changes is often hindered by the considerable noise present in such single-molecule kinetic data. We present a general method to detect such kinetic change points in trajectories of motion of processive single molecules having Gaussian noise, with a minimum number of parameters and without the need of an assumed kinetic model beyond piece-wise linearity of motion. Kinetic change points are detected using a likelihood ratio test in which the probability of no change is compared to the probability of a change occurring, given the experimental noise. A predetermined confidence interval minimizes the occurrence of false detections. Applying the method recursively to all sub-regions of a single molecule trajectory ensures that all kinetic change points are located. The algorithm presented allows rigorous and quantitative determination of kinetic change points in noisy single molecule observations without the need for filtering or binning, which reduce temporal resolution and obscure dynamics. The statistical framework for the approach and implementation details are discussed. The detection power of the algorithm is assessed using simulations with both single kinetic changes and multiple kinetic changes that typically arise in observations of single-molecule DNA-replication reactions. Implementations of the algorithm are provided in ImageJ plugin format written in Java and in the Julia language for numeric computing, with accompanying Jupyter Notebooks to allow reproduction of the analysis presented here.

Comparison of kinetic and fluid neutral models for attached and detached state

International Nuclear Information System (INIS)

Furubayashi, M.; Hoshino, K.; Toma, M.; Hatayama, A.; Coster, D.; Schneider, R.; Bonnin, X.; Kawashima, H.; Asakura, N.; Suzuki, Y.

2009-01-01

Neutral behavior has an important role in the transport simulations of the edge plasma. Most of the edge plasma transport codes treat neutral particles by a simple fluid model or a kinetic model. The fluid model allows faster calculations. However, the applicability of the fluid model is limited. In this study, simulation results of JT-60U from kinetic neutral model and fluid neutral model are compared under the attached and detached state, using the 2D edge plasma code package, SOLPS5.0. In the SOL region, no significant differences are observed in the upstream plasma profiles between kinetic and fluid neutral models. However, in the divertor region, large differences are observed in plasma and neutral profiles. Therefore, further optimization of the fluid neutral model should be performed. Otherwise kinetic neutral model should be used to analyze the divertor region.

Point kinetics model with one-dimensional (radial) heat conduction formalism

International Nuclear Information System (INIS)

Jain, V.K.

1989-01-01

A point-kinetics model with one-dimensional (radial) heat conduction formalism has been developed. The heat conduction formalism is based on corner-mesh finite difference method. To get average temperatures in various conducting regions, a novel weighting scheme has been devised. The heat conduction model has been incorporated in the point-kinetics code MRTF-FUEL. The point-kinetics equations are solved using the method of real integrating factors. It has been shown by analysing the simulation of hypothetical loss of regulation accident in NAPP reactor that the model is superior to the conventional one in accuracy and speed of computation. (author). 3 refs., 3 tabs

Stepwise kinetic equilibrium models of quantitative polymerase chain reaction

Directory of Open Access Journals (Sweden)

Cobbs Gary

2012-08-01

Full Text Available Abstract Background Numerous models for use in interpreting quantitative PCR (qPCR data are present in recent literature. The most commonly used models assume the amplification in qPCR is exponential and fit an exponential model with a constant rate of increase to a select part of the curve. Kinetic theory may be used to model the annealing phase and does not assume constant efficiency of amplification. Mechanistic models describing the annealing phase with kinetic theory offer the most potential for accurate interpretation of qPCR data. Even so, they have not been thoroughly investigated and are rarely used for interpretation of qPCR data. New results for kinetic modeling of qPCR are presented. Results Two models are presented in which the efficiency of amplification is based on equilibrium solutions for the annealing phase of the qPCR process. Model 1 assumes annealing of complementary targets strands and annealing of target and primers are both reversible reactions and reach a dynamic equilibrium. Model 2 assumes all annealing reactions are nonreversible and equilibrium is static. Both models include the effect of primer concentration during the annealing phase. Analytic formulae are given for the equilibrium values of all single and double stranded molecules at the end of the annealing step. The equilibrium values are then used in a stepwise method to describe the whole qPCR process. Rate constants of kinetic models are the same for solutions that are identical except for possibly having different initial target concentrations. Analysis of qPCR curves from such solutions are thus analyzed by simultaneous non-linear curve fitting with the same rate constant values applying to all curves and each curve having a unique value for initial target concentration. The models were fit to two data sets for which the true initial target concentrations are known. Both models give better fit to observed qPCR data than other kinetic models present in the

Stepwise kinetic equilibrium models of quantitative polymerase chain reaction.

Science.gov (United States)

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

Development of rigor mortis is not affected by muscle volume.

Science.gov (United States)

Kobayashi, M; Ikegaya, H; Takase, I; Hatanaka, K; Sakurada, K; Iwase, H

2001-04-01

There is a hypothesis suggesting that rigor mortis progresses more rapidly in small muscles than in large muscles. We measured rigor mortis as tension determined isometrically in rat musculus erector spinae that had been cut into muscle bundles of various volumes. The muscle volume did not influence either the progress or the resolution of rigor mortis, which contradicts the hypothesis. Differences in pre-rigor load on the muscles influenced the onset and resolution of rigor mortis in a few pairs of samples, but did not influence the time taken for rigor mortis to reach its full extent after death. Moreover, the progress of rigor mortis in this muscle was biphasic; this may reflect the early rigor of red muscle fibres and the late rigor of white muscle fibres.

Kinetic theory of tearing instability

International Nuclear Information System (INIS)

Hazeltine, R.D.; Dobrott, D.; Wang, T.S.

1975-01-01

The guiding-center kinetic equation with Fokker-Planck collision term is used to study, in cylindrical geometry, a class of dissipative instabilities of which the classical tearing mode is an archetype. Variational solution of the kinetic equation obviates the use of an approximate Ohm's law or adiabatic assumption, as used in previous studies, and it provides a dispersive relation which is uniformly valid for any ratio of wave frequency to collision frequency. One result of using the rigorous collision operator is the prediction of a new instability. This instability, driven by the electron temperature gradient, is predicted to occur under the long mean-free path conditions of present tokamak experiments, and has significant features in common with the kink-like oscillations observed in such experiments

Ensemble Kinetic Modeling of Metabolic Networks from Dynamic Metabolic Profiles

Directory of Open Access Journals (Sweden)

Gengjie Jia

2012-11-01

Full Text Available Kinetic modeling of metabolic pathways has important applications in metabolic engineering, but significant challenges still remain. The difficulties faced vary from finding best-fit parameters in a highly multidimensional search space to incomplete parameter identifiability. To meet some of these challenges, an ensemble modeling method is developed for characterizing a subset of kinetic parameters that give statistically equivalent goodness-of-fit to time series concentration data. The method is based on the incremental identification approach, where the parameter estimation is done in a step-wise manner. Numerical efficacy is achieved by reducing the dimensionality of parameter space and using efficient random parameter exploration algorithms. The shift toward using model ensembles, instead of the traditional “best-fit” models, is necessary to directly account for model uncertainty during the application of such models. The performance of the ensemble modeling approach has been demonstrated in the modeling of a generic branched pathway and the trehalose pathway in Saccharomyces cerevisiae using generalized mass action (GMA kinetics.

Kinetic parameter estimation model for anaerobic co-digestion of waste activated sludge and microalgae.

Science.gov (United States)

Lee, Eunyoung; Cumberbatch, Jewel; Wang, Meng; Zhang, Qiong

2017-03-01

Anaerobic co-digestion has a potential to improve biogas production, but limited kinetic information is available for co-digestion. This study introduced regression-based models to estimate the kinetic parameters for the co-digestion of microalgae and Waste Activated Sludge (WAS). The models were developed using the ratios of co-substrates and the kinetic parameters for the single substrate as indicators. The models were applied to the modified first-order kinetics and Monod model to determine the rate of hydrolysis and methanogenesis for the co-digestion. The results showed that the model using a hyperbola function was better for the estimation of the first-order kinetic coefficients, while the model using inverse tangent function closely estimated the Monod kinetic parameters. The models can be used for estimating kinetic parameters for not only microalgae-WAS co-digestion but also other substrates' co-digestion such as microalgae-swine manure and WAS-aquatic plants. Copyright © 2016 Elsevier Ltd. All rights reserved.

Thermodynamic and kinetic modelling: creep resistant materials

DEFF Research Database (Denmark)

Hald, John; Korcakova, L.; Danielsen, Hilmar Kjartansson

2008-01-01

The use of thermodynamic and kinetic modelling of microstructure evolution in materials exposed to high temperatures in power plants is demonstrated with two examples. Precipitate stability in martensitic 9–12%Cr steels is modelled including equilibrium phase stability, growth of Laves phase part...

Rigorous numerical modeling of scattering-type scanning near-field optical microscopy and spectroscopy

Science.gov (United States)

Chen, Xinzhong; Lo, Chiu Fan Bowen; Zheng, William; Hu, Hai; Dai, Qing; Liu, Mengkun

2017-11-01

Over the last decade, scattering-type scanning near-field optical microscopy and spectroscopy have been widely used in nano-photonics and material research due to their fine spatial resolution and broad spectral range. A number of simplified analytical models have been proposed to quantitatively understand the tip-scattered near-field signal. However, a rigorous interpretation of the experimental results is still lacking at this stage. Numerical modelings, on the other hand, are mostly done by simulating the local electric field slightly above the sample surface, which only qualitatively represents the near-field signal rendered by the tip-sample interaction. In this work, we performed a more comprehensive numerical simulation which is based on realistic experimental parameters and signal extraction procedures. By directly comparing to the experiments as well as other simulation efforts, our methods offer a more accurate quantitative description of the near-field signal, paving the way for future studies of complex systems at the nanoscale.

Experimental and Chemical Kinetic Modeling Study of Dimethylcyclohexane Oxidation and Pyrolysis

KAUST Repository

Eldeeb, Mazen A.

2016-08-30

A combined experimental and chemical kinetic modeling study of the high-temperature ignition and pyrolysis of 1,3-dimethylcyclohexane (13DMCH) is presented. Ignition delay times are measured behind reflected shock waves over a temperature range of 1049–1544 K and pressures of 3.0–12 atm. Pyrolysis is investigated at average pressures of 4.0 atm at temperatures of 1238, 1302, and 1406 K. By means of mid-infrared direct laser absorption at 3.39 μm, fuel concentration time histories are measured under ignition and pyrolytic conditions. A detailed chemical kinetic model for 13DMCH combustion is developed. Ignition measurements show that the ignition delay times of 13DMCH are longer than those of its isomer, ethylcyclohexane. The proposed chemical kinetic model predicts reasonably well the effects of equivalence ratio and pressure, with overall good agreement between predicted and measured ignition delay times, except at low dilution levels and high pressures. Simulated fuel concentration profiles agree reasonably well with the measured profiles, and both highlight the influence of pyrolysis on the overall ignition kinetics at high temperatures. Sensitivity and reaction pathway analyses provide further insight into the kinetic processes controlling ignition and pyrolysis. The work contributes toward improved understanding and modeling of the oxidation and pyrolysis kinetics of cycloalkanes.

Systematic construction of kinetic models from genome-scale metabolic networks.

Directory of Open Access Journals (Sweden)

Natalie J Stanford

Full Text Available The quantitative effects of environmental and genetic perturbations on metabolism can be studied in silico using kinetic models. We present a strategy for large-scale model construction based on a logical layering of data such as reaction fluxes, metabolite concentrations, and kinetic constants. The resulting models contain realistic standard rate laws and plausible parameters, adhere to the laws of thermodynamics, and reproduce a predefined steady state. These features have not been simultaneously achieved by previous workflows. We demonstrate the advantages and limitations of the workflow by translating the yeast consensus metabolic network into a kinetic model. Despite crudely selected data, the model shows realistic control behaviour, a stable dynamic, and realistic response to perturbations in extracellular glucose concentrations. The paper concludes by outlining how new data can continuously be fed into the workflow and how iterative model building can assist in directing experiments.

Systematic Construction of Kinetic Models from Genome-Scale Metabolic Networks

Science.gov (United States)

Smallbone, Kieran; Klipp, Edda; Mendes, Pedro; Liebermeister, Wolfram

2013-01-01

The quantitative effects of environmental and genetic perturbations on metabolism can be studied in silico using kinetic models. We present a strategy for large-scale model construction based on a logical layering of data such as reaction fluxes, metabolite concentrations, and kinetic constants. The resulting models contain realistic standard rate laws and plausible parameters, adhere to the laws of thermodynamics, and reproduce a predefined steady state. These features have not been simultaneously achieved by previous workflows. We demonstrate the advantages and limitations of the workflow by translating the yeast consensus metabolic network into a kinetic model. Despite crudely selected data, the model shows realistic control behaviour, a stable dynamic, and realistic response to perturbations in extracellular glucose concentrations. The paper concludes by outlining how new data can continuously be fed into the workflow and how iterative model building can assist in directing experiments. PMID:24324546

Experimental and modeling investigation on structure H hydrate formation kinetics

International Nuclear Information System (INIS)

Mazraeno, M. Seyfi; Varaminian, F.; Vafaie sefti, M.

2013-01-01

Highlights: • Applying affinity model for the formation kinetics of sH hydrate and two stage kinetics. • Performing the experiments of hydrate formation of sH with MCP. • A unique path for the SH hydrate formation. - Abstract: In this work, the kinetics of crystal H hydrate and two stage kinetics formation is modeled by using the chemical affinity model for the first time. The basic idea is that there is a unique path for each experiment by which the crystallization process decays the affinity. The experiments were performed at constant temperatures of 274.15, 275.15, 275.65, 276.15 and 277.15 K. The initial pressure of each experiment is up to 25 bar above equilibrium pressure of sI. Methylcyclohexane (MCH), methylcyclopentane (MCP) and tert-butyl methyl ether (TBME) are used as sH former and methane is used as a help gas. The parameters of the affinity model (A r and t k ) are determined and the results show that the parameter of (A r )/(RT) has not a constant value when temperature changes in each group of experiments. The results indicate that this model can predict experimental data very well at several conditions

A two-point kinetic model for the PROTEUS reactor

International Nuclear Information System (INIS)

Dam, H. van.

1995-03-01

A two-point reactor kinetic model for the PROTEUS-reactor is developed and the results are described in terms of frequency dependent reactivity transfer functions for the core and the reflector. It is shown that at higher frequencies space-dependent effects occur which imply failure of the one-point kinetic model. In the modulus of the transfer functions these effects become apparent above a radian frequency of about 100 s -1 , whereas for the phase behaviour the deviation from a point model already starts at a radian frequency of 10 s -1 . (orig.)

Modeling Kinetics of Distortion in Porous Bi-layered Structures

DEFF Research Database (Denmark)

Tadesse Molla, Tesfaye; Frandsen, Henrik Lund; Bjørk, Rasmus

2013-01-01

because of different sintering rates of the materials resulting in undesired distortions of the component. An analytical model based on the continuum theory of sintering has been developed to describe the kinetics of densification and distortion in the sintering processes. A new approach is used...... to extract the material parameters controlling shape distortion through optimizing the model to experimental data of free shrinkage strains. The significant influence of weight of the sample (gravity) on the kinetics of distortion is taken in to consideration. The modeling predictions indicate good agreement...

A kinetic-MHD model for low frequency phenomena

International Nuclear Information System (INIS)

Cheng, C.Z.

1991-07-01

A hybrid kinetic-MHD model for describing low-frequency phenomena in high beta anisotropic plasmas that consist of two components: a low energy core component and an energetic component with low density. The kinetic-MHD model treats the low energy core component by magnetohydrodynamic (MHD) description, the energetic component by kinetic approach such as the gyrokinetic equation, and the coupling between the dynamics of these two components through plasma pressure in the momentum equation. The kinetic-MHD model optimizes both the physics contents and the theoretical efforts in studying low frequency MHD waves and transport phenomena in general magnetic field geometries, and can be easily modified to include the core plasma kinetic effects if necessary. It is applicable to any magnetized collisionless plasma system where the parallel electric field effects are negligibly small. In the linearized limit two coupled eigenmode equations for describing the coupling between the transverse Alfven type and the compressional Alfven type waves are derived. The eigenmode equations are identical to those derived from the full gyrokinetic equation in the low frequency limit and were previously analyzed both analytically nd numerically to obtain the eigenmode structure of the drift mirror instability which explains successfully the multi-satellite observation of antisymmetric field-aligned structure of the compressional magnetic field of Pc 5 waves in the magnetospheric ring current plasma. Finally, a quadratic form is derived to demonstrate the stability of the low-frequency transverse and compressional Alfven type instabilities in terms of the pressure anisotropy parameter τ and the magnetic field curvature-pressure gradient parameter. A procedure for determining the stability of a marginally stable MHD wave due to wave-particle resonances is also presented

Long persistence of rigor mortis at constant low temperature.

Science.gov (United States)

Varetto, Lorenzo; Curto, Ombretta

2005-01-06

We studied the persistence of rigor mortis by using physical manipulation. We tested the mobility of the knee on 146 corpses kept under refrigeration at Torino's city mortuary at a constant temperature of +4 degrees C. We found a persistence of complete rigor lasting for 10 days in all the cadavers we kept under observation; and in one case, rigor lasted for 16 days. Between the 11th and the 17th days, a progressively increasing number of corpses showed a change from complete into partial rigor (characterized by partial bending of the articulation). After the 17th day, all the remaining corpses showed partial rigor and in the two cadavers that were kept under observation "à outrance" we found the absolute resolution of rigor mortis occurred on the 28th day. Our results prove that it is possible to find a persistence of rigor mortis that is much longer than the expected when environmental conditions resemble average outdoor winter temperatures in temperate zones. Therefore, this datum must be considered when a corpse is found in those environmental conditions so that when estimating the time of death, we are not misled by the long persistence of rigor mortis.

Maximizing neotissue growth kinetics in a perfusion bioreactor: An in silico strategy using model reduction and Bayesian optimization.

Science.gov (United States)

Mehrian, Mohammad; Guyot, Yann; Papantoniou, Ioannis; Olofsson, Simon; Sonnaert, Maarten; Misener, Ruth; Geris, Liesbet

2018-03-01

In regenerative medicine, computer models describing bioreactor processes can assist in designing optimal process conditions leading to robust and economically viable products. In this study, we started from a (3D) mechanistic model describing the growth of neotissue, comprised of cells, and extracellular matrix, in a perfusion bioreactor set-up influenced by the scaffold geometry, flow-induced shear stress, and a number of metabolic factors. Subsequently, we applied model reduction by reformulating the problem from a set of partial differential equations into a set of ordinary differential equations. Comparing the reduced model results to the mechanistic model results and to dedicated experimental results assesses the reduction step quality. The obtained homogenized model is 10 5 fold faster than the 3D version, allowing the application of rigorous optimization techniques. Bayesian optimization was applied to find the medium refreshment regime in terms of frequency and percentage of medium replaced that would maximize neotissue growth kinetics during 21 days of culture. The simulation results indicated that maximum neotissue growth will occur for a high frequency and medium replacement percentage, a finding that is corroborated by reports in the literature. This study demonstrates an in silico strategy for bioprocess optimization paying particular attention to the reduction of the associated computational cost. © 2017 Wiley Periodicals, Inc.

A balance principle approach for modeling phase transformation kinetics

International Nuclear Information System (INIS)

Lusk, M.; Krauss, G.; Jou, H.J.

1995-01-01

A balance principle is offered to model volume fraction kinetics of phase transformation kinetics at a continuum level. This microbalance provides a differential equation for transformation kinetics which is coupled to the differential equations governing the mechanical and thermal aspects of the process. Application here is restricted to diffusive transformations for the sake of clarity, although the principle is discussed for martensitic phase transitions as well. Avrami-type kinetics are shown to result from a special class of energy functions. An illustrative example using a 0.5% C Chromium steel demonstrates how TTT and CCT curves can be generated using a particularly simple effective energy function. (orig.)

Comparative evaluation of kinetic, equilibrium and semi-equilibrium models for biomass gasification

Energy Technology Data Exchange (ETDEWEB)

Buragohain, Buljit [Center for Energy, Indian Institute of Technology Guwahati, Guwahati – 781 039, Assam (India); Chakma, Sankar; Kumar, Peeush [Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati – 781 039, Assam (India); Mahanta, Pinakeswar [Center for Energy, Indian Institute of Technology Guwahati, Guwahati – 781 039, Assam (India); Department of Mechanical Engineering, Indian Institute of Technology Guwahati, Guwahati – 781 039, Assam (India); Moholkar, Vijayanand S. [Center for Energy, Indian Institute of Technology Guwahati, Guwahati – 781 039, Assam (India); Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati – 781 039, Assam (India)

2013-07-01

Modeling of biomass gasification has been an active area of research for past two decades. In the published literature, three approaches have been adopted for the modeling of this process, viz. thermodynamic equilibrium, semi-equilibrium and kinetic. In this paper, we have attempted to present a comparative assessment of these three types of models for predicting outcome of the gasification process in a circulating fluidized bed gasifier. Two model biomass, viz. rice husk and wood particles, have been chosen for analysis, with gasification medium being air. Although the trends in molar composition, net yield and LHV of the producer gas predicted by three models are in concurrence, significant quantitative difference is seen in the results. Due to rather slow kinetics of char gasification and tar oxidation, carbon conversion achieved in single pass of biomass through the gasifier, calculated using kinetic model, is quite low, which adversely affects the yield and LHV of the producer gas. Although equilibrium and semi-equilibrium models reveal relative insensitivity of producer gas characteristics towards temperature, the kinetic model shows significant effect of temperature on LHV of the gas at low air ratios. Kinetic models also reveal volume of the gasifier to be an insignificant parameter, as the net yield and LHV of the gas resulting from 6 m and 10 m riser is same. On a whole, the analysis presented in this paper indicates that thermodynamic models are useful tools for quantitative assessment of the gasification process, while kinetic models provide physically more realistic picture.

Kinetic modeling of reactions in Foods

NARCIS (Netherlands)

Boekel, van M.A.J.S.

2008-01-01

The level of quality that food maintains as it travels down the production-to-consumption path is largely determined by the chemical, biochemical, physical, and microbiological changes that take place during its processing and storage. Kinetic Modeling of Reactions in Foods demonstrates how to

Focuss algorithm application in kinetic compartment modeling for PET tracer

International Nuclear Information System (INIS)

Huang Xinrui; Bao Shanglian

2004-01-01

Molecular imaging is in the process of becoming. Its application mostly depends on the molecular discovery process of imaging probes and drugs, from the mouse to the patient, from research to clinical practice. Positron emission tomography (PET) can non-invasively monitor . pharmacokinetic and functional processes of drugs in intact organisms at tracer concentrations by kinetic modeling. It has been known that for all biological systems, linear or nonlinear, if the system is injected by a tracer in a steady state, the distribution of the tracer follows the kinetics of a linear compartmental system, which has sums of exponential solutions. Based on the general compartmental description of the tracer's fate in vivo, we presented a novel kinetic modeling approach for the quantification of in vivo tracer studies with dynamic positron emission tomography (PET), which can determine a parsimonious model consisting with the measured data. This kinetic modeling technique allows for estimation of parametric images from a voxel based analysis and requires no a priori decision about the tracer's fate in vivo, instead determining the most appropriate model from the information contained within the kinetic data. Choosing a set of exponential functions, convolved with the plasma input function, as basis functions, the time activity curve of a region or a pixel can be written as a linear combination of the basis functions with corresponding coefficients. The number of non-zero coefficients returned corresponds to the model order which is related to the number of tissue compartments. The system macro parameters are simply determined using the focal underdetermined system solver (FOCUSS) algorithm. The FOCUSS algorithm is a nonparametric algorithm for finding localized energy solutions from limited data and is a recursive linear estimation procedure. FOCUSS algorithm usually converges very fast, so demands a few iterations. The effectiveness is verified by simulation and clinical

A Rigorous Temperature-Dependent Stochastic Modelling and Testing for MEMS-Based Inertial Sensor Errors

Directory of Open Access Journals (Sweden)

Spiros Pagiatakis

2009-10-01

Full Text Available In this paper, we examine the effect of changing the temperature points on MEMS-based inertial sensor random error. We collect static data under different temperature points using a MEMS-based inertial sensor mounted inside a thermal chamber. Rigorous stochastic models, namely Autoregressive-based Gauss-Markov (AR-based GM models are developed to describe the random error behaviour. The proposed AR-based GM model is initially applied to short stationary inertial data to develop the stochastic model parameters (correlation times. It is shown that the stochastic model parameters of a MEMS-based inertial unit, namely the ADIS16364, are temperature dependent. In addition, field kinematic test data collected at about 17 °C are used to test the performance of the stochastic models at different temperature points in the filtering stage using Unscented Kalman Filter (UKF. It is shown that the stochastic model developed at 20 °C provides a more accurate inertial navigation solution than the ones obtained from the stochastic models developed at −40 °C, −20 °C, 0 °C, +40 °C, and +60 °C. The temperature dependence of the stochastic model is significant and should be considered at all times to obtain optimal navigation solution for MEMS-based INS/GPS integration.

A Rigorous Temperature-Dependent Stochastic Modelling and Testing for MEMS-Based Inertial Sensor Errors.

Science.gov (United States)

El-Diasty, Mohammed; Pagiatakis, Spiros

2009-01-01

In this paper, we examine the effect of changing the temperature points on MEMS-based inertial sensor random error. We collect static data under different temperature points using a MEMS-based inertial sensor mounted inside a thermal chamber. Rigorous stochastic models, namely Autoregressive-based Gauss-Markov (AR-based GM) models are developed to describe the random error behaviour. The proposed AR-based GM model is initially applied to short stationary inertial data to develop the stochastic model parameters (correlation times). It is shown that the stochastic model parameters of a MEMS-based inertial unit, namely the ADIS16364, are temperature dependent. In addition, field kinematic test data collected at about 17 °C are used to test the performance of the stochastic models at different temperature points in the filtering stage using Unscented Kalman Filter (UKF). It is shown that the stochastic model developed at 20 °C provides a more accurate inertial navigation solution than the ones obtained from the stochastic models developed at -40 °C, -20 °C, 0 °C, +40 °C, and +60 °C. The temperature dependence of the stochastic model is significant and should be considered at all times to obtain optimal navigation solution for MEMS-based INS/GPS integration.

Large scale structures in the kinetic gravity braiding model that can be unbraided

International Nuclear Information System (INIS)

Kimura, Rampei; Yamamoto, Kazuhiro

2011-01-01

We study cosmological consequences of a kinetic gravity braiding model, which is proposed as an alternative to the dark energy model. The kinetic braiding model we study is characterized by a parameter n, which corresponds to the original galileon cosmological model for n = 1. We find that the background expansion of the universe of the kinetic braiding model is the same as the Dvali-Turner's model, which reduces to that of the standard cold dark matter model with a cosmological constant (ΛCDM model) for n equal to infinity. We also find that the evolution of the linear cosmological perturbation in the kinetic braiding model reduces to that of the ΛCDM model for n = ∞. Then, we focus our study on the growth history of the linear density perturbation as well as the spherical collapse in the nonlinear regime of the density perturbations, which might be important in order to distinguish between the kinetic braiding model and the ΛCDM model when n is finite. The theoretical prediction for the large scale structure is confronted with the multipole power spectrum of the luminous red galaxy sample of the Sloan Digital Sky survey. We also discuss future prospects of constraining the kinetic braiding model using a future redshift survey like the WFMOS/SuMIRe PFS survey as well as the cluster redshift distribution in the South Pole Telescope survey

Kinetic mechanism for modeling of electrochemical reactions.

Science.gov (United States)

Cervenka, Petr; Hrdlička, Jiří; Přibyl, Michal; Snita, Dalimil

2012-04-01

We propose a kinetic mechanism of electrochemical interactions. We assume fast formation and recombination of electron donors D- and acceptors A+ on electrode surfaces. These mediators are continuously formed in the electrode matter by thermal fluctuations. The mediators D- and A+, chemically equivalent to the electrode metal, enter electrochemical interactions on the electrode surfaces. Electrochemical dynamics and current-voltage characteristics of a selected electrochemical system are studied. Our results are in good qualitative agreement with those given by the classical Butler-Volmer kinetics. The proposed model can be used to study fast electrochemical processes in microsystems and nanosystems that are often out of the thermal equilibrium. Moreover, the kinetic mechanism operates only with the surface concentrations of chemical reactants and local electric potentials, which facilitates the study of electrochemical systems with indefinable bulk.

A tool model for predicting atmospheric kinetics with sensitivity analysis

Institute of Scientific and Technical Information of China (English)

无

2001-01-01

A package( a tool model) for program of predicting atmospheric chemical kinetics with sensitivity analysis is presented. The new direct method of calculating the first order sensitivity coefficients using sparse matrix technology to chemical kinetics is included in the tool model, it is only necessary to triangularize the matrix related to the Jacobian matrix of the model equation. The Gear type procedure is used to integrate amodel equation and its coupled auxiliary sensitivity coefficient equations. The FORTRAN subroutines of the model equation, the sensitivity coefficient equations, and their Jacobian analytical expressions are generated automatically from a chemical mechanism. The kinetic representation for the model equation and its sensitivity coefficient equations, and their Jacobian matrix is presented. Various FORTRAN subroutines in packages, such as SLODE, modified MA28, Gear package, with which the program runs in conjunction are recommended.The photo-oxidation of dimethyl disulfide is used for illustration.

A detailed chemical kinetic model for pyrolysis of the lignin model compound chroman

Directory of Open Access Journals (Sweden)

James Bland

2013-12-01

Full Text Available The pyrolysis of woody biomass, including the lignin component, is emerging as a potential technology for the production of renewable fuels and commodity chemicals. Here we describe the construction and implementation of an elementary chemical kinetic model for pyrolysis of the lignin model compound chroman and its reaction intermediate ortho-quinone methide (o-QM. The model is developed using both experimental and theoretical data, and represents a hybrid approach to kinetic modeling that has the potential to provide molecular level insight into reaction pathways and intermediates while accurately describing reaction rates and product formation. The kinetic model developed here can replicate all known aspects of chroman pyrolysis, and provides new information on elementary reaction steps. Chroman pyrolysis is found to proceed via an initial retro-Diels–Alder reaction to form o-QM + ethene (C2H4, followed by dissociation of o-QM to the C6H6 isomers benzene and fulvene (+ CO. At temperatures of around 1000–1200 K and above fulvene rapidly isomerizes to benzene, where an activation energy of around 270 kJ mol-1 is required to reproduce experimental observations. A new G3SX level energy surface for the isomerization of fulvene to benzene supports this result. Our modeling also suggests that thermal decomposition of fulvene may be important at around 950 K and above. This study demonstrates that theoretical protocols can provide a significant contribution to the development of kinetic models for biomass pyrolysis by elucidating reaction mechanisms, intermediates, and products, and also by supplying realistic rate coefficients and thermochemical properties.

Continuum-Kinetic Models and Numerical Methods for Multiphase Applications

Science.gov (United States)

Nault, Isaac Michael

This thesis presents a continuum-kinetic approach for modeling general problems in multiphase solid mechanics. In this context, a continuum model refers to any model, typically on the macro-scale, in which continuous state variables are used to capture the most important physics: conservation of mass, momentum, and energy. A kinetic model refers to any model, typically on the meso-scale, which captures the statistical motion and evolution of microscopic entitites. Multiphase phenomena usually involve non-negligible micro or meso-scopic effects at the interfaces between phases. The approach developed in the thesis attempts to combine the computational performance benefits of a continuum model with the physical accuracy of a kinetic model when applied to a multiphase problem. The approach is applied to modeling a single particle impact in Cold Spray, an engineering process that intimately involves the interaction of crystal grains with high-magnitude elastic waves. Such a situation could be classified a multiphase application due to the discrete nature of grains on the spatial scale of the problem. For this application, a hyper elasto-plastic model is solved by a finite volume method with approximate Riemann solver. The results of this model are compared for two types of plastic closure: a phenomenological macro-scale constitutive law, and a physics-based meso-scale Crystal Plasticity model.

Kinetic modelling of anaerobic hydrolysis of solid wastes, including disintegration processes

Energy Technology Data Exchange (ETDEWEB)

García-Gen, Santiago [Department of Chemical Engineering, Institute of Technology, University of Santiago de Compostela, 15782 Santiago de Compostela (Spain); Sousbie, Philippe; Rangaraj, Ganesh [INRA, UR50, Laboratoire de Biotechnologie de l’Environnement, Avenue des Etangs, Narbonne F-11100 (France); Lema, Juan M. [Department of Chemical Engineering, Institute of Technology, University of Santiago de Compostela, 15782 Santiago de Compostela (Spain); Rodríguez, Jorge, E-mail: jrodriguez@masdar.ac.ae [Department of Chemical Engineering, Institute of Technology, University of Santiago de Compostela, 15782 Santiago de Compostela (Spain); Institute Centre for Water and Environment (iWater), Masdar Institute of Science and Technology, PO Box 54224 Abu Dhabi (United Arab Emirates); Steyer, Jean-Philippe; Torrijos, Michel [INRA, UR50, Laboratoire de Biotechnologie de l’Environnement, Avenue des Etangs, Narbonne F-11100 (France)

2015-01-15

Highlights: • Fractionation of solid wastes into readily and slowly biodegradable fractions. • Kinetic coefficients estimation from mono-digestion batch assays. • Validation of kinetic coefficients with a co-digestion continuous experiment. • Simulation of batch and continuous experiments with an ADM1-based model. - Abstract: A methodology to estimate disintegration and hydrolysis kinetic parameters of solid wastes and validate an ADM1-based anaerobic co-digestion model is presented. Kinetic parameters of the model were calibrated from batch reactor experiments treating individually fruit and vegetable wastes (among other residues) following a new protocol for batch tests. In addition, decoupled disintegration kinetics for readily and slowly biodegradable fractions of solid wastes was considered. Calibrated parameters from batch assays of individual substrates were used to validate the model for a semi-continuous co-digestion operation treating simultaneously 5 fruit and vegetable wastes. The semi-continuous experiment was carried out in a lab-scale CSTR reactor for 15 weeks at organic loading rate ranging between 2.0 and 4.7 g VS/L d. The model (built in Matlab/Simulink) fit to a large extent the experimental results in both batch and semi-continuous mode and served as a powerful tool to simulate the digestion or co-digestion of solid wastes.

Kinetic modelling of the Maillard reaction between proteins and sugars

NARCIS (Netherlands)

Brands, C.M.J.

2002-01-01

Keywords: Maillard reaction, sugar isomerisation, kinetics, multiresponse modelling, brown colour formation, lysine damage, mutagenicity, casein, monosaccharides, disaccharides, aldoses, ketoses

The aim of this thesis was to determine the kinetics of the Maillard reaction between

A case of instantaneous rigor?

Science.gov (United States)

Pirch, J; Schulz, Y; Klintschar, M

2013-09-01

The question of whether instantaneous rigor mortis (IR), the hypothetic sudden occurrence of stiffening of the muscles upon death, actually exists has been controversially debated over the last 150 years. While modern German forensic literature rejects this concept, the contemporary British literature is more willing to embrace it. We present the case of a young woman who suffered from diabetes and who was found dead in an upright standing position with back and shoulders leaned against a punchbag and a cupboard. Rigor mortis was fully established, livor mortis was strong and according to the position the body was found in. After autopsy and toxicological analysis, it was stated that death most probably occurred due to a ketoacidotic coma with markedly increased values of glucose and lactate in the cerebrospinal fluid as well as acetone in blood and urine. Whereas the position of the body is most unusual, a detailed analysis revealed that it is a stable position even without rigor mortis. Therefore, this case does not further support the controversial concept of IR.

Study and discretization of kinetic models and fluid models at low Mach number

International Nuclear Information System (INIS)

Dellacherie, Stephane

2011-01-01

This thesis summarizes our work between 1995 and 2010. It concerns the analysis and the discretization of Fokker-Planck or semi-classical Boltzmann kinetic models and of Euler or Navier-Stokes fluid models at low Mach number. The studied Fokker-Planck equation models the collisions between ions and electrons in a hot plasma, and is here applied to the inertial confinement fusion. The studied semi-classical Boltzmann equations are of two types. The first one models the thermonuclear reaction between a deuterium ion and a tritium ion producing an α particle and a neutron particle, and is also in our case used to describe inertial confinement fusion. The second one (known as the Wang-Chang and Uhlenbeck equations) models the transitions between electronic quantified energy levels of uranium and iron atoms in the AVLIS isotopic separation process. The basic properties of these two Boltzmann equations are studied, and, for the Wang-Chang and Uhlenbeck equations, a kinetic-fluid coupling algorithm is proposed. This kinetic-fluid coupling algorithm incited us to study the relaxation concept for gas and immiscible fluids mixtures, and to underline connections with classical kinetic theory. Then, a diphasic low Mach number model without acoustic waves is proposed to model the deformation of the interface between two immiscible fluids induced by high heat transfers at low Mach number. In order to increase the accuracy of the results without increasing computational cost, an AMR algorithm is studied on a simplified interface deformation model. These low Mach number studies also incited us to analyse on cartesian meshes the inaccuracy at low Mach number of Godunov schemes. Finally, the LBM algorithm applied to the heat equation is justified

Chemical Kinetic Models for Advanced Engine Combustion

Energy Technology Data Exchange (ETDEWEB)

Pitz, William J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Mehl, Marco [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Westbrook, Charles K. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2014-10-22

The objectives for this project are as follows: Develop detailed chemical kinetic models for fuel components used in surrogate fuels for compression ignition (CI), homogeneous charge compression ignition (HCCI) and reactivity-controlled compression-ignition (RCCI) engines; and Combine component models into surrogate fuel models to represent real transportation fuels. Use them to model low-temperature combustion strategies in HCCI, RCCI, and CI engines that lead to low emissions and high efficiency.

A resource facility for kinetic analysis: modeling using the SAAM computer programs.

Science.gov (United States)

Foster, D M; Boston, R C; Jacquez, J A; Zech, L

1989-01-01

Kinetic analysis and integrated system modeling have contributed significantly to understanding the physiology and pathophysiology of metabolic systems in humans and animals. Many experimental biologists are aware of the usefulness of these techniques and recognize that kinetic modeling requires special expertise. The Resource Facility for Kinetic Analysis (RFKA) provides this expertise through: (1) development and application of modeling technology for biomedical problems, and (2) development of computer-based kinetic modeling methodologies concentrating on the computer program Simulation, Analysis, and Modeling (SAAM) and its conversational version, CONversational SAAM (CONSAM). The RFKA offers consultation to the biomedical community in the use of modeling to analyze kinetic data and trains individuals in using this technology for biomedical research. Early versions of SAAM were widely applied in solving dosimetry problems; many users, however, are not familiar with recent improvements to the software. The purpose of this paper is to acquaint biomedical researchers in the dosimetry field with RFKA, which, together with the joint National Cancer Institute-National Heart, Lung and Blood Institute project, is overseeing SAAM development and applications. In addition, RFKA provides many service activities to the SAAM user community that are relevant to solving dosimetry problems.

Automated chemical kinetic modeling via hybrid reactive molecular dynamics and quantum chemistry simulations.

Science.gov (United States)

Döntgen, Malte; Schmalz, Felix; Kopp, Wassja A; Kröger, Leif C; Leonhard, Kai

2018-06-13

An automated scheme for obtaining chemical kinetic models from scratch using reactive molecular dynamics and quantum chemistry simulations is presented. This methodology combines the phase space sampling of reactive molecular dynamics with the thermochemistry and kinetics prediction capabilities of quantum mechanics. This scheme provides the NASA polynomial and modified Arrhenius equation parameters for all species and reactions that are observed during the simulation and supplies them in the ChemKin format. The ab initio level of theory for predictions is easily exchangeable and the presently used G3MP2 level of theory is found to reliably reproduce hydrogen and methane oxidation thermochemistry and kinetics data. Chemical kinetic models obtained with this approach are ready-to-use for, e.g., ignition delay time simulations, as shown for hydrogen combustion. The presented extension of the ChemTraYzer approach can be used as a basis for methodologically advancing chemical kinetic modeling schemes and as a black-box approach to generate chemical kinetic models.

Molecular Dynamics Simulations of Kinetic Models for Chiral Dominance in Soft Condensed Matter

DEFF Research Database (Denmark)

Toxvaerd, Søren

2001-01-01

Molecular dynamics simulation, models for isomerization kinetics, origin of biomolecular chirality......Molecular dynamics simulation, models for isomerization kinetics, origin of biomolecular chirality...

Mathematical Rigor in Introductory Physics

Science.gov (United States)

Vandyke, Michael; Bassichis, William

2011-10-01

Calculus-based introductory physics courses intended for future engineers and physicists are often designed and taught in the same fashion as those intended for students of other disciplines. A more mathematically rigorous curriculum should be more appropriate and, ultimately, more beneficial for the student in his or her future coursework. This work investigates the effects of mathematical rigor on student understanding of introductory mechanics. Using a series of diagnostic tools in conjunction with individual student course performance, a statistical analysis will be performed to examine student learning of introductory mechanics and its relation to student understanding of the underlying calculus.

Modelling fungal solid-state fermentation: The role of inactivation kinetics

NARCIS (Netherlands)

Smits, J.P.; Sonsbeek, H.M. van; Knol, W.; Tramper, J.; Geelhoed, W.; Peeters, M.; Rinzema, A.

1999-01-01

The theoretical mathematical models described in this paper are used to evaluate the effects of fungal biomass inactivation kinetics on a non- isothermal tray solid-state fermentation (SSF). The inactivation kinetics, derived from previously reported experiments done under isothermal conditions and

Modelling opinion formation by means of kinetic equations

OpenAIRE

Boudin , Laurent; Salvarani , Francesco

2010-01-01

In this chapter, we review some mechanisms of opinion dynamics that can be modelled by kinetic equations. Beside the sociological phenomenon of compromise, naturally linked to collisional operators of Boltzmann kind, many other aspects, already mentioned in the sociophysical literature or no, can enter in this framework. While describing some contributions appeared in the literature, we enlighten some mathematical tools of kinetic theory that can be useful in the context of sociophysics.

A new mathematical model for coal flotation kinetics

OpenAIRE

Guerrero-Pérez, Juan Sebastián; Barraza-Burgos, Juan Manuel

2017-01-01

Abstract This study describes the development and formulation of a novel mathematical model for coal flotation kinetic. The flotation rate was considered as a function of chemical, operating and petrographic parameters for a global flotation order n. The equation for flotation rate was obtained by dimensional analysis using the Rayleigh method. It shows the dependency of flotation kinetic on operating parameters, such as air velocity and particle size; chemical parameters, such as reagents do...

A stochastic model of enzyme kinetics

Science.gov (United States)

Stefanini, Marianne; Newman, Timothy; McKane, Alan

2003-10-01

Enzyme kinetics is generally modeled by deterministic rate equations, and in the simplest case leads to the well-known Michaelis-Menten equation. It is plausible that stochastic effects will play an important role at low enzyme concentrations. We have addressed this by constructing a simple stochastic model which can be exactly solved in the steady-state. Throughout a wide range of parameter values Michaelis-Menten dynamics is replaced by a new and simple theoretical result.

Kinetics and mechanisms of thiol-disulfide exchange covering direct substitution and thiol oxidation-mediated pathways.

Science.gov (United States)

Nagy, Péter

2013-05-01

Disulfides are important building blocks in the secondary and tertiary structures of proteins, serving as inter- and intra-subunit cross links. Disulfides are also the major products of thiol oxidation, a process that has primary roles in defense mechanisms against oxidative stress and in redox regulation of cell signaling. Although disulfides are relatively stable, their reduction, isomerisation, and interconversion as well as their production reactions are catalyzed by delicate enzyme machineries, providing a dynamic system in biology. Redox homeostasis, a thermodynamic parameter that determines which reactions can occur in cellular compartments, is also balanced by the thiol-disulfide pool. However, it is the kinetic properties of the reactions that best represent cell dynamics, because the partitioning of the possible reactions depends on kinetic parameters. This review is focused on the kinetics and mechanisms of thiol-disulfide substitution and redox reactions. It summarizes the challenges and advances that are associated with kinetic investigations in small molecular and enzymatic systems from a rigorous chemical perspective using biological examples. The most important parameters that influence reaction rates are discussed in detail. Kinetic studies of proteins are more challenging than small molecules, and quite often investigators are forced to sacrifice the rigor of the experimental approach to obtain the important kinetic and mechanistic information. However, recent technological advances allow a more comprehensive analysis of enzymatic systems via using the systematic kinetics apparatus that was developed for small molecule reactions, which is expected to provide further insight into the cell's machinery.

"Rigor mortis" in a live patient.

Science.gov (United States)

Chakravarthy, Murali

2010-03-01

Rigor mortis is conventionally a postmortem change. Its occurrence suggests that death has occurred at least a few hours ago. The authors report a case of "Rigor Mortis" in a live patient after cardiac surgery. The likely factors that may have predisposed such premortem muscle stiffening in the reported patient are, intense low cardiac output status, use of unusually high dose of inotropic and vasopressor agents and likely sepsis. Such an event may be of importance while determining the time of death in individuals such as described in the report. It may also suggest requirement of careful examination of patients with muscle stiffening prior to declaration of death. This report is being published to point out the likely controversies that might arise out of muscle stiffening, which should not always be termed rigor mortis and/ or postmortem.

Kinetic models of gene expression including non-coding RNAs

Energy Technology Data Exchange (ETDEWEB)

Zhdanov, Vladimir P., E-mail: zhdanov@catalysis.r

2011-03-15

In cells, genes are transcribed into mRNAs, and the latter are translated into proteins. Due to the feedbacks between these processes, the kinetics of gene expression may be complex even in the simplest genetic networks. The corresponding models have already been reviewed in the literature. A new avenue in this field is related to the recognition that the conventional scenario of gene expression is fully applicable only to prokaryotes whose genomes consist of tightly packed protein-coding sequences. In eukaryotic cells, in contrast, such sequences are relatively rare, and the rest of the genome includes numerous transcript units representing non-coding RNAs (ncRNAs). During the past decade, it has become clear that such RNAs play a crucial role in gene expression and accordingly influence a multitude of cellular processes both in the normal state and during diseases. The numerous biological functions of ncRNAs are based primarily on their abilities to silence genes via pairing with a target mRNA and subsequently preventing its translation or facilitating degradation of the mRNA-ncRNA complex. Many other abilities of ncRNAs have been discovered as well. Our review is focused on the available kinetic models describing the mRNA, ncRNA and protein interplay. In particular, we systematically present the simplest models without kinetic feedbacks, models containing feedbacks and predicting bistability and oscillations in simple genetic networks, and models describing the effect of ncRNAs on complex genetic networks. Mathematically, the presentation is based primarily on temporal mean-field kinetic equations. The stochastic and spatio-temporal effects are also briefly discussed.

Classroom Talk for Rigorous Reading Comprehension Instruction

Science.gov (United States)

Wolf, Mikyung Kim; Crosson, Amy C.; Resnick, Lauren B.

2004-01-01

This study examined the quality of classroom talk and its relation to academic rigor in reading-comprehension lessons. Additionally, the study aimed to characterize effective questions to support rigorous reading comprehension lessons. The data for this study included 21 reading-comprehension lessons in several elementary and middle schools from…

Simplified kinetic models of methanol oxidation on silver

DEFF Research Database (Denmark)

Andreasen, A.; Lynggaard, H.; Stegelmann, C.

2005-01-01

Recently the authors developed a microkinetic model of methanol oxidation on silver [A. Andreasen, H. Lynggaard, C. Stegelmann, P. Stoltze, Surf. Sci. 544 (2003) 5-23]. The model successfully explains both surface science experiments and kinetic experiments at industrial conditions applying...

Reproducing Phenomenology of Peroxidation Kinetics via Model Optimization

Science.gov (United States)

Ruslanov, Anatole D.; Bashylau, Anton V.

2010-06-01

We studied mathematical modeling of lipid peroxidation using a biochemical model system of iron (II)-ascorbate-dependent lipid peroxidation of rat hepatocyte mitochondrial fractions. We found that antioxidants extracted from plants demonstrate a high intensity of peroxidation inhibition. We simplified the system of differential equations that describes the kinetics of the mathematical model to a first order equation, which can be solved analytically. Moreover, we endeavor to algorithmically and heuristically recreate the processes and construct an environment that closely resembles the corresponding natural system. Our results demonstrate that it is possible to theoretically predict both the kinetics of oxidation and the intensity of inhibition without resorting to analytical and biochemical research, which is important for cost-effective discovery and development of medical agents with antioxidant action from the medicinal plants.

Holographic kinetic k-essence model

Energy Technology Data Exchange (ETDEWEB)

Cruz, Norman [Departamento de Fisica, Facultad de Ciencia, Universidad de Santiago de Chile, Casilla 307, Santiago (Chile)], E-mail: ncruz@lauca.usach.cl; Gonzalez-Diaz, Pedro F.; Rozas-Fernandez, Alberto [Colina de los Chopos, Instituto de Fisica Fundamental, Consejo Superior de Investigaciones Cientificas, Serrano 121, 28006 Madrid (Spain)], E-mail: a.rozas@cfmac.csic.es; Sanchez, Guillermo [Departamento de Matematica y Ciencia de la Computacion, Facultad de Ciencia, Universidad de Santiago de Chile, Casilla 307, Santiago (Chile)], E-mail: gsanchez@usach.cl

2009-08-31

We consider a connection between the holographic dark energy density and the kinetic k-essence energy density in a flat FRW universe. With the choice c{>=}1, the holographic dark energy can be described by a kinetic k-essence scalar field in a certain way. In this Letter we show this kinetic k-essential description of the holographic dark energy with c{>=}1 and reconstruct the kinetic k-essence function F(X)

Kinetic models in spin chemistry. 1. The hyperfine interaction

DEFF Research Database (Denmark)

Mojaza, M.; Pedersen, J. B.

2012-01-01

Kinetic models for quantum systems are quite popular due to their simplicity, although they are difficult to justify. We show that the transformation from quantum to kinetic description can be done exactly for the hyperfine interaction of one nuclei with arbitrary spin; more spins are described w...... induced enhancement of the reaction yield. (C) 2012 Elsevier B.V. All rights reserved....

Experimental evaluation of rigor mortis. III. Comparative study of the evolution of rigor mortis in different sized muscle groups in rats.

Science.gov (United States)

Krompecher, T; Fryc, O

1978-01-01

The use of new methods and an appropriate apparatus has allowed us to make successive measurements of rigor mortis and a study of its evolution in the rat. By a comparative examination on the front and hind limbs, we have determined the following: (1) The muscular mass of the hind limbs is 2.89 times greater than that of the front limbs. (2) In the initial phase rigor mortis is more pronounced in the front limbs. (3) The front and hind limbs reach maximum rigor mortis at the same time and this state is maintained for 2 hours. (4) Resolution of rigor mortis is accelerated in the front limbs during the initial phase, but both front and hind limbs reach complete resolution at the same time.

Topological and kinetic determinants of the modal matrices of dynamic models of metabolism.

Directory of Open Access Journals (Sweden)

Bin Du

Full Text Available Large-scale kinetic models of metabolism are becoming increasingly comprehensive and accurate. A key challenge is to understand the biochemical basis of the dynamic properties of these models. Linear analysis methods are well-established as useful tools for characterizing the dynamic response of metabolic networks. Central to linear analysis methods are two key matrices: the Jacobian matrix (J and the modal matrix (M-1 arising from its eigendecomposition. The modal matrix M-1 contains dynamically independent motions of the kinetic model near a reference state, and it is sparse in practice for metabolic networks. However, connecting the structure of M-1 to the kinetic properties of the underlying reactions is non-trivial. In this study, we analyze the relationship between J, M-1, and the kinetic properties of the underlying network for kinetic models of metabolism. Specifically, we describe the origin of mode sparsity structure based on features of the network stoichiometric matrix S and the reaction kinetic gradient matrix G. First, we show that due to the scaling of kinetic parameters in real networks, diagonal dominance occurs in a substantial fraction of the rows of J, resulting in simple modal structures with clear biological interpretations. Then, we show that more complicated modes originate from topologically-connected reactions that have similar reaction elasticities in G. These elasticities represent dynamic equilibrium balances within reactions and are key determinants of modal structure. The work presented should prove useful towards obtaining an understanding of the dynamics of kinetic models of metabolism, which are rooted in the network structure and the kinetic properties of reactions.

[Experimental study of restiffening of the rigor mortis].

Science.gov (United States)

Wang, X; Li, M; Liao, Z G; Yi, X F; Peng, X M

2001-11-01

To observe changes of the length of sarcomere of rat when restiffening. We measured the length of sarcomere of quadriceps in 40 rats in different condition by scanning electron microscope. The length of sarcomere of rigor mortis without destroy is obviously shorter than that of restiffening. The length of sarcomere is negatively correlative to the intensity of rigor mortis. Measuring the length of sarcomere can determine the intensity of rigor mortis and provide evidence for estimation of time since death.

[Rigor mortis -- a definite sign of death?].

Science.gov (United States)

Heller, A R; Müller, M P; Frank, M D; Dressler, J

2005-04-01

In the past years an ongoing controversial debate exists in Germany, regarding quality of the coroner's inquest and declaration of death by physicians. We report the case of a 90-year old female, who was found after an unknown time following a suicide attempt with benzodiazepine. The examination of the patient showed livores (mortis?) on the left forearm and left lower leg. Moreover, rigor (mortis?) of the left arm was apparent which prevented arm flexion and extension. The hypothermic patient with insufficient respiration was intubated and mechanically ventilated. Chest compressions were not performed, because central pulses were (hardly) palpable and a sinus bradycardia 45/min (AV-block 2 degrees and sole premature ventricular complexes) was present. After placement of an intravenous line (17 G, external jugular vein) the hemodynamic situation was stabilized with intermittent boli of epinephrine and with sodium bicarbonate. With improved circulation livores and rigor disappeared. In the present case a minimal central circulation was noted, which could be stabilized, despite the presence of certain signs of death ( livores and rigor mortis). Considering the finding of an abrogated peripheral perfusion (livores), we postulate a centripetal collapse of glycogen and ATP supply in the patients left arm (rigor), which was restored after resuscitation and reperfusion. Thus, it appears that livores and rigor are not sensitive enough to exclude a vita minima, in particular in hypothermic patients with intoxications. Consequently a careful ABC-check should be performed even in the presence of apparently certain signs of death, to avoid underdiagnosing a vita minima. Additional ECG- monitoring is required to reduce the rate of false positive declarations of death. To what extent basic life support by paramedics should commence when rigor and livores are present until physician DNR order, deserves further discussion.

Kinetics of ethylcyclohexane pyrolysis and oxidation: An experimental and detailed kinetic modeling study

KAUST Repository

Wang, Zhandong; Zhao, Long; Wang, Yu; Bian, Huiting; Zhang, Lidong; Zhang, Feng; Li, Yuyang; Sarathy, Mani; Qi, Fei

2015-01-01

species were evaluated, and good agreement was observed between the PIMS and GC data sets. Furthermore, a fuel-rich burner-stabilized laminar premixed ECH/O2/Ar flame at 30Torr was studied using synchrotron VUV PIMS. A detailed kinetic model for ECH high

Acceleration transforms and statistical kinetic models

International Nuclear Information System (INIS)

LuValle, M.J.; Welsher, T.L.; Svoboda, K.

1988-01-01

For a restricted class of problems a mathematical model of microscopic degradation processes, statistical kinetics, is developed and linked through acceleration transforms to the information which can be obtained from a system in which the only observable sign of degradation is sudden and catastrophic failure. The acceleration transforms were developed in accelerated life testing applications as a tool for extrapolating from the observable results of an accelerated life test to the dynamics of the underlying degradation processes. A particular concern of a physicist attempting to interpreted the results of an analysis based on acceleration transforms is determining the physical species involved in the degradation process. These species may be (a) relatively abundant or (b) relatively rare. The main results of this paper are a theorem showing that for an important subclass of statistical kinetic models, acceleration transforms cannot be used to distinguish between cases a and b, and an example showing that in some cases falling outside the restrictions of the theorem, cases a and b can be distinguished by their acceleration transforms

Kinetic and allometric models for dosimetry using radiopharmaceuticals labeled with lanthanides

International Nuclear Information System (INIS)

Lima, Marina Ferreira

2012-01-01

This work proposes two models based in compartmental analyses: Animal model and Human model, using images from gamma camera measurements to determinate the kinetic constants of the 177 Lu-DOTATATE to three animal species (rat Wistar, Armenian hamster and Syrian hamster) and to the human in biodistribution studies split in two phases: Phase 1 governed by uptake from the blood and Phase 2 governed by the real excretion. The kinetic constants obtained from the animals' data ere used to build allometric scaling to predict radiopharmaceutical biodistribution in the human employing relations by mass, metabolism, by life span and by physiological parameters. These extrapolation results were compared with the PRRT (Peptide receptor radiotherapy) patients kinetic data calculated using the Human model. The kinetic constants obtained from humans were used in dose assessment to PRRT patients considering MIRD 26 organs and tissues. Dosimetry results were in agreement with available results from literature. For the Phase 1 allometric scaling from kinetic data from the blood to the organs straight responsible for the 177 Lu-DOTATATE metabolism and excretion - liver, kidneys and urinary bladder -show good correlation in the scaling by mass, metabolism and physiological and parameters. For the Phase 2, only the kinetic data from blood to the liver and to the kidneys show good correlation. Based in the anaesthetics inhibitory action over the renal excretion, there is not empirical basis to allow measurement times over 40 minutes in in vivo studies with small animals. Consequently, the Phase 1 results seem enough to make allometric scaling to assessment dose in PRRT. (author)

Mathematical modeling of liquid/liquid hollow fiber membrane contactor accounting for interfacial transport phenomena: Extraction of lanthanides as a surrogate for actinides

International Nuclear Information System (INIS)

Rogers, J.D.

1994-01-01

This report is divided into two parts. The second part is divided into the following sections: experimental protocol; modeling the hollow fiber extractor using film theory; Graetz model of the hollow fiber membrane process; fundamental diffusive-kinetic model; and diffusive liquid membrane device-a rigorous model. The first part is divided into: membrane and membrane process-a concept; metal extraction; kinetics of metal extraction; modeling the membrane contactor; and interfacial phenomenon-boundary conditions-applied to membrane transport

Modeling the kinetics of volatilization from glass melts

NARCIS (Netherlands)

Beerkens, R.G.C.

2001-01-01

A model description for the evaporation kinetics from glass melts in direct contact with static atmospheres or flowing gas phases is presented. The derived models and equations are based on the solution of the second Ficks' diffusion law and quasi-steady-state mass transfer relations, taking into

Mathematical modeling of CA125 kinetics in recurrent ovarian cancer (ROC) patients treated with chemotherapy and predictive value of early modeled kinetic parameters in CALYPSO trial: A GCIG study

DEFF Research Database (Denmark)

You, Benoit; Colomban, Olivier; Heywood, Mark

2011-01-01

Background: Although CA125 kinetic profiles may be related with relapse risk in ovarian cancer patients treated with chemotherapy, no reliable kinetic parameters have been reported. Mathematical modeling may help describe CA125 decline dynamically and determine parameters predictive of relapse....... Methods: Data from CALYPSO phase III trial data comparing 2 carboplatin-based regimens in ROC patients were analyzed. Based on population kinetic approach (Monolix software), a semi-mechanistic model was used to fit serum log (CA125) concentration-time profiles with following parameters: tumor growth rate...... the first 50 treatment days were tested regarding progression free survival (PFS) against other reported prognostic factors using Cox-models: treatment arm; platinum-free interval (PFI), metastatic site number, largest tumor size, elevated WBC and measurable disease. Results: The CA125 kinetics from 898...

Rigorous high-precision enclosures of fixed points and their invariant manifolds

Science.gov (United States)

Wittig, Alexander N.

The well established concept of Taylor Models is introduced, which offer highly accurate C0 enclosures of functional dependencies, combining high-order polynomial approximation of functions and rigorous estimates of the truncation error, performed using verified arithmetic. The focus of this work is on the application of Taylor Models in algorithms for strongly non-linear dynamical systems. A method is proposed to extend the existing implementation of Taylor Models in COSY INFINITY from double precision coefficients to arbitrary precision coefficients. Great care is taken to maintain the highest efficiency possible by adaptively adjusting the precision of higher order coefficients in the polynomial expansion. High precision operations are based on clever combinations of elementary floating point operations yielding exact values for round-off errors. An experimental high precision interval data type is developed and implemented. Algorithms for the verified computation of intrinsic functions based on the High Precision Interval datatype are developed and described in detail. The application of these operations in the implementation of High Precision Taylor Models is discussed. An application of Taylor Model methods to the verification of fixed points is presented by verifying the existence of a period 15 fixed point in a near standard Henon map. Verification is performed using different verified methods such as double precision Taylor Models, High Precision intervals and High Precision Taylor Models. Results and performance of each method are compared. An automated rigorous fixed point finder is implemented, allowing the fully automated search for all fixed points of a function within a given domain. It returns a list of verified enclosures of each fixed point, optionally verifying uniqueness within these enclosures. An application of the fixed point finder to the rigorous analysis of beam transfer maps in accelerator physics is presented. Previous work done by

Kinetic modelling for zinc (II) ions biosorption onto Luffa cylindrica

International Nuclear Information System (INIS)

Oboh, I.; Aluyor, E.; Audu, T.

2015-01-01

The biosorption of Zinc (II) ions onto a biomaterial - Luffa cylindrica has been studied. This biomaterial was characterized by elemental analysis, surface area, pore size distribution, scanning electron microscopy, and the biomaterial before and after sorption, was characterized by Fourier Transform Infra Red (FTIR) spectrometer. The kinetic nonlinear models fitted were Pseudo-first order, Pseudo-second order and Intra-particle diffusion. A comparison of non-linear regression method in selecting the kinetic model was made. Four error functions, namely coefficient of determination (R 2 ), hybrid fractional error function (HYBRID), average relative error (ARE), and sum of the errors squared (ERRSQ), were used to predict the parameters of the kinetic models. The strength of this study is that a biomaterial with wide distribution particularly in the tropical world and which occurs as waste material could be put into effective utilization as a biosorbent to address a crucial environmental problem

Monitoring muscle optical scattering properties during rigor mortis

Science.gov (United States)

Xia, J.; Ranasinghesagara, J.; Ku, C. W.; Yao, G.

2007-09-01

Sarcomere is the fundamental functional unit in skeletal muscle for force generation. In addition, sarcomere structure is also an important factor that affects the eating quality of muscle food, the meat. The sarcomere structure is altered significantly during rigor mortis, which is the critical stage involved in transforming muscle to meat. In this paper, we investigated optical scattering changes during the rigor process in Sternomandibularis muscles. The measured optical scattering parameters were analyzed along with the simultaneously measured passive tension, pH value, and histology analysis. We found that the temporal changes of optical scattering, passive tension, pH value and fiber microstructures were closely correlated during the rigor process. These results suggested that sarcomere structure changes during rigor mortis can be monitored and characterized by optical scattering, which may find practical applications in predicting meat quality.

The instability in the long-time regime of a kinetic model: II

International Nuclear Information System (INIS)

Sanda, F

2003-01-01

The kinetic model of an open system, which embodies an instability in long time regime behaviour, is referred. This result questions some approximations which are standardly used in open system treatments. The deficiency in kinetic treatments was recently referred to as mainly a mathematical curiosity; however, in the present work the application for a physically comprehensive situation is shown. We simplified the previously treated model, which enables us to proceed easily with just pen and paper and to omit numerical modelling whose justification causes difficulties to the reader. We draw some consequences on the found instability, both with respect to the perturbative origin of kinetic equations and also concerning the very philosophy of physical modelling

Separation-induced boundary layer transition: Modeling with a non-linear eddy-viscosity model coupled with the laminar kinetic energy equation

International Nuclear Information System (INIS)

Vlahostergios, Z.; Yakinthos, K.; Goulas, A.

2009-01-01

We present an effort to model the separation-induced transition on a flat plate with a semi-circular leading edge, using a cubic non-linear eddy-viscosity model combined with the laminar kinetic energy. A non-linear model, compared to a linear one, has the advantage to resolve the anisotropic behavior of the Reynolds-stresses in the near-wall region and it provides a more accurate expression for the generation of turbulence in the transport equation of the turbulence kinetic energy. Although in its original formulation the model is not able to accurately predict the separation-induced transition, the inclusion of the laminar kinetic energy increases its accuracy. The adoption of the laminar kinetic energy by the non-linear model is presented in detail, together with some additional modifications required for the adaption of the laminar kinetic energy into the basic concepts of the non-linear eddy-viscosity model. The computational results using the proposed combined model are shown together with the ones obtained using an isotropic linear eddy-viscosity model, which adopts also the laminar kinetic energy concept and in comparison with the existing experimental data.

A Kinetic Model Describing Injury-Burden in Team Sports.

Science.gov (United States)

Fuller, Colin W

2017-12-01

Injuries in team sports are normally characterised by the incidence, severity, and location and type of injuries sustained: these measures, however, do not provide an insight into the variable injury-burden experienced during a season. Injury burden varies according to the team's match and training loads, the rate at which injuries are sustained and the time taken for these injuries to resolve. At the present time, this time-based variation of injury burden has not been modelled. To develop a kinetic model describing the time-based injury burden experienced by teams in elite team sports and to demonstrate the model's utility. Rates of injury were quantified using a large eight-season database of rugby injuries (5253) and exposure (60,085 player-match-hours) in English professional rugby. Rates of recovery from injury were quantified using time-to-recovery analysis of the injuries. The kinetic model proposed for predicting a team's time-based injury burden is based on a composite rate equation developed from the incidence of injury, a first-order rate of recovery from injury and the team's playing load. The utility of the model was demonstrated by examining common scenarios encountered in elite rugby. The kinetic model developed describes and predicts the variable injury-burden arising from match play during a season of rugby union based on the incidence of match injuries, the rate of recovery from injury and the playing load. The model is equally applicable to other team sports and other scenarios.

Progress in Chemical Kinetic Modeling for Surrogate Fuels

Energy Technology Data Exchange (ETDEWEB)

Pitz, W J; Westbrook, C K; Herbinet, O; Silke, E J

2008-06-06

Gasoline, diesel, and other alternative transportation fuels contain hundreds to thousands of compounds. It is currently not possible to represent all these compounds in detailed chemical kinetic models. Instead, these fuels are represented by surrogate fuel models which contain a limited number of representative compounds. We have been extending the list of compounds for detailed chemical models that are available for use in fuel surrogate models. Detailed models for components with larger and more complicated fuel molecular structures are now available. These advancements are allowing a more accurate representation of practical and alternative fuels. We have developed detailed chemical kinetic models for fuels with higher molecular weight fuel molecules such as n-hexadecane (C16). Also, we can consider more complicated fuel molecular structures like cyclic alkanes and aromatics that are found in practical fuels. For alternative fuels, the capability to model large biodiesel fuels that have ester structures is becoming available. These newly addressed cyclic and ester structures in fuels profoundly affect the reaction rate of the fuel predicted by the model. Finally, these surrogate fuel models contain large numbers of species and reactions and must be reduced for use in multi-dimensional models for spark-ignition, HCCI and diesel engines.

Bayesian inference of chemical kinetic models from proposed reactions

KAUST Repository

Galagali, Nikhil; Marzouk, Youssef M.

2015-01-01

© 2014 Elsevier Ltd. Bayesian inference provides a natural framework for combining experimental data with prior knowledge to develop chemical kinetic models and quantify the associated uncertainties, not only in parameter values but also in model

Performance of several Saccharomyces strains for the alcoholic fermentation of sugar-sweetened high-strength wastewaters: Comparative analysis and kinetic modelling.

Science.gov (United States)

Comelli, Raúl N; Seluy, Lisandro G; Isla, Miguel A

2016-12-25

This work focuses on the performance of ten commercial Saccharomyces yeast strains in the batch alcoholic fermentation of sugars contained in selected industrial wastewaters from the soft drink industry. Fermentation has been applied successfully to treat these effluents prior to their disposal. Although many strains were investigated, similar behaviour was observed between all of the Saccharomyces strains tested. When media were inoculated with 2gL -1 of yeast, all strains were able to completely consume the available sugars in less than 14h. Thus, any of the strains studied in this work could be used in non-conventional wastewater treatment processes based on alcoholic fermentation. However, ethanol production varied between strains, and these differences could be significant from a production point of view. Saccharomyces bayanus produced the most ethanol, with a mean yield of 0.44g ethanol g sugarconsumed -1 and an ethanol specific production rate of 5.96g ethanol (Lh) -1 . As the assayed soft drinks wastewaters contain about 105g sugar /L of fermentable sugars, the concentration of ethanol achieved after the fermentations process was 46.2g ethanol /L. A rigorous kinetic modelling methodology was used to model the Saccharomyces bayanus fermentation process. The kinetic model included coupled mass balances and a minimal number of parameters. A simple unstructured model based on the Andrews equation (substrate inhibition) was developed. This model satisfactorily described biomass growth, sugar consumption and bioethanol production. In addition to providing insights into the fermentative performance of potentially relevant strains, this work can facilitate the design of large-scale ethanol production processes that use wastewaters from the sugar-sweetened beverage industry as feedstock. Copyright © 2016 Elsevier B.V. All rights reserved.

Comparison of kinetic model for biogas production from corn cob

Science.gov (United States)

Shitophyta, L. M.; Maryudi

2018-04-01

Energy demand increases every day, while the energy source especially fossil energy depletes increasingly. One of the solutions to overcome the energy depletion is to provide renewable energies such as biogas. Biogas can be generated by corn cob and food waste. In this study, biogas production was carried out by solid-state anaerobic digestion. The steps of biogas production were the preparation of feedstock, the solid-state anaerobic digestion, and the measurement of biogas volume. This study was conducted on TS content of 20%, 22%, and 24%. The aim of this research was to compare kinetic models of biogas production from corn cob and food waste as a co-digestion using the linear, exponential equation, and first-kinetic models. The result showed that the exponential equation had a better correlation than the linear equation on the ascending graph of biogas production. On the contrary, the linear equation had a better correlation than the exponential equation on the descending graph of biogas production. The correlation values on the first-kinetic model had the smallest value compared to the linear and exponential models.

Kinetic modeling of Nernst effect in magnetized hohlraums.

Science.gov (United States)

Joglekar, A S; Ridgers, C P; Kingham, R J; Thomas, A G R

2016-04-01

We present nanosecond time-scale Vlasov-Fokker-Planck-Maxwell modeling of magnetized plasma transport and dynamics in a hohlraum with an applied external magnetic field, under conditions similar to recent experiments. Self-consistent modeling of the kinetic electron momentum equation allows for a complete treatment of the heat flow equation and Ohm's law, including Nernst advection of magnetic fields. In addition to showing the prevalence of nonlocal behavior, we demonstrate that effects such as anomalous heat flow are induced by inverse bremsstrahlung heating. We show magnetic field amplification up to a factor of 3 from Nernst compression into the hohlraum wall. The magnetic field is also expelled towards the hohlraum axis due to Nernst advection faster than frozen-in flux would suggest. Nonlocality contributes to the heat flow towards the hohlraum axis and results in an augmented Nernst advection mechanism that is included self-consistently through kinetic modeling.

Tracer kinetics: Modelling of tracer behaviour in nonlinear and nonsteady state systems exemplified by the evaluation of protein turnover in plant organs

International Nuclear Information System (INIS)

Winkler, E.

1991-01-01

If nonlinear biological processes are investigated by means of tracer experiments they can be modelled with linear kinetic equations (compartment equations) as long as the total system is in a stationary state. But if nonstationary behaviour is included considerations on the kinetics of the individual processes are necessary. Within the range of biological and agricultural investigations especially first order reactions (constant fraction processes), zero order reactions (constant amount process) and saturation reactions (Michaelis-Menten-kinetics) are to be taken into account. A rigorous treatment of data based on system theory can be preceeded by graphic-algebraic procedure which may be more or less uncertain in its results but which can easily be handled. An example is given of methodological considerations concerning the combination of evaluation procedures and the discrimination between different reaction mechanisms. It treats protein turnover in 2 different parts of growing wheat plants investigated by means of an 15 N-tracer experiment. Whereas in a stationary system (upper stalk section) linear tracer equations were sufficient irrespective of the true reaction mechanism, for protein synthesis in the upper leaf as a nonstationary system it was necessary to decide between the hypotheses of a zero order and a first order reaction. In accordance with statements in the literature the unambiguous result was a combination of protein synthesis as a zero order process and of protein degradation as a first order process. (orig.) [de

Rigorous derivation of the mean-field green functions of the two-band Hubbard model of superconductivity

International Nuclear Information System (INIS)

Adam, G.; Adam, S.

2007-01-01

The Green function (GF) equation of motion technique for solving the effective two-band Hubbard model of high-T c superconductivity in cuprates rests on the Hubbard operator (HO) algebra. We show that, if we take into account the invariance to translations and spin reversal, the HO algebra results in invariance properties of several specific correlation functions. The use of these properties allows rigorous derivation and simplification of the expressions of the frequency matrix (FM) and of the generalized mean-field approximation (GMFA) Green functions (GFs) of the model. For the normal singlet hopping and anomalous exchange pairing correlation functions which enter the FM and GMFA-GFs, the use of spectral representations allows the identification and elimination of exponentially small quantities. This procedure secures the reduction of the correlation order to the GMFA-GF expressions

Improved Kinetic Models for High-Speed Combustion Simulation

National Research Council Canada - National Science Library

Montgomery, C. J; Tang, Q; Sarofim, A. F; Bockelie, M. J; Gritton, J. K; Bozzelli, J. W; Gouldin, F. C; Fisher, E. M; Chakravarthy, S

2008-01-01

Report developed under an STTR contract. The overall goal of this STTR project has been to improve the realism of chemical kinetics in computational fluid dynamics modeling of hydrocarbon-fueled scramjet combustors...

Chemical kinetics and combustion modelling with CFX 4

Energy Technology Data Exchange (ETDEWEB)

Stopford, P [AEA Technology, Computational Fluid Dynamics Services Harwell, Oxfordshire (United Kingdom)

1998-12-31

The presentation describes some recent developments in combustion and kinetics models used in the CFX software of AEA Technology. Three topics are highlighted: the development of coupled solvers in a traditional `SIMPLE`-based CFD code, the use of detailed chemical kinetics mechanism via `look-up` tables and the application of CFD to large-scale multi-burner combustion plant. The aim is identify those physical approximations and numerical methods that are likely to be most useful in the future and those areas where further developments are required. (author) 6 refs.

Chemical kinetics and combustion modelling with CFX 4

Energy Technology Data Exchange (ETDEWEB)

Stopford, P. [AEA Technology, Computational Fluid Dynamics Services Harwell, Oxfordshire (United Kingdom)

1997-12-31

The presentation describes some recent developments in combustion and kinetics models used in the CFX software of AEA Technology. Three topics are highlighted: the development of coupled solvers in a traditional `SIMPLE`-based CFD code, the use of detailed chemical kinetics mechanism via `look-up` tables and the application of CFD to large-scale multi-burner combustion plant. The aim is identify those physical approximations and numerical methods that are likely to be most useful in the future and those areas where further developments are required. (author) 6 refs.

Generalized kinetic model of reduction of molecular oxidant by metal containing redox

International Nuclear Information System (INIS)

Kravchenko, T.A.

1986-01-01

Present work is devoted to kinetics of reduction of molecular oxidant by metal containing redox. Constructed generalized kinetic model of redox process in the system solid redox - reagent solution allows to perform the general theoretical approach to research and to obtain new results on kinetics and mechanism of interaction of redox with oxidants.

Behaviour of defective CANDU fuel: fuel oxidation kinetic and thermodynamic modelling

International Nuclear Information System (INIS)

Higgs, J.

2005-01-01

The thermal performance of operating CANDU fuel under defect conditions is affected by the ingress of heavy water into the fuel element. A mechanistic model has been developed to predict the extent of fuel oxidation in defective fuel and its affect on fuel thermal performance. A thermodynamic treatment of such oxidized fuel has been performed as a basis for the boundary conditions in the kinetic model. Both the kinetic and thermodynamic models have been benchmarked against recent experimental work. (author)

An efficient approach to bioconversion kinetic model generation based on automated microscale experimentation integrated with model driven experimental design

DEFF Research Database (Denmark)

Chen, B. H.; Micheletti, M.; Baganz, F.

2009-01-01

-erythrulose. Experiments were performed using automated microwell studies at the 150 or 800 mu L scale. The derived kinetic parameters were then verified in a second round of experiments where model predictions showed excellent agreement with experimental data obtained under conditions not included in the original......Reliable models of enzyme kinetics are required for the effective design of bioconversion processes. Kinetic expressions of the enzyme-catalysed reaction rate however, are frequently complex and establishing accurate values of kinetic parameters normally requires a large number of experiments....... These can be both time consuming and expensive when working with the types of non-natural chiral intermediates important in pharmaceutical syntheses. This paper presents ail automated microscale approach to the rapid and cost effective generation of reliable kinetic models useful for bioconversion process...

Evaluating Rigor in Qualitative Methodology and Research Dissemination

Science.gov (United States)

Trainor, Audrey A.; Graue, Elizabeth

2014-01-01

Despite previous and successful attempts to outline general criteria for rigor, researchers in special education have debated the application of rigor criteria, the significance or importance of small n research, the purpose of interpretivist approaches, and the generalizability of qualitative empirical results. Adding to these complications, the…

Norepinephrine metabolism in humans. Kinetic analysis and model

International Nuclear Information System (INIS)

Linares, O.A.; Jacquez, J.A.; Zech, L.A.; Smith, M.J.; Sanfield, J.A.; Morrow, L.A.; Rosen, S.G.; Halter, J.B.

1987-01-01

The present study was undertaken to quantify more precisely and to begin to address the problem of heterogeneity of the kinetics of distribution and metabolism of norepinephrine (NE) in humans, by using compartmental analysis. Steady-state NE specific activity in arterialized plasma during [ 3 H]NE infusion and postinfusion plasma disappearance of [ 3 H]NE were measured in eight healthy subjects in the supine and upright positions. Two exponentials were clearly identified in the plasma [ 3 H]NE disappearance curves of each subject studied in the supine (r = 0.94-1.00, all P less than 0.01) and upright (r = 0.90-0.98, all P less than 0.01) positions. A two-compartment model was the minimal model necessary to simultaneously describe the kinetics of NE in the supine and upright positions. The NE input rate into the extravascular compartment 2, estimated with the minimal model, increased with upright posture (1.87 +/- 0.08 vs. 3.25 +/- 0.2 micrograms/min per m2, P less than 0.001). Upright posture was associated with a fall in the volume of distribution of NE in compartment 1 (7.5 +/- 0.6 vs. 4.7 +/- 0.3 liters, P less than 0.001), and as a result of that, there was a fall in the metabolic clearance rate of NE from compartment 1 (1.80 +/- 0.11 vs. 1.21 +/- 0.08 liters/min per m2, P less than 0.001). We conclude that a two-compartment model is the minimal model that can accurately describe the kinetics of distribution and metabolism of NE in humans

Quantification of photoinduced bending of dynamic molecular crystals: from macroscopic strain to kinetic constants and activation energies.

Science.gov (United States)

Chizhik, Stanislav; Sidelnikov, Anatoly; Zakharov, Boris; Naumov, Panče; Boldyreva, Elena

2018-02-28

Photomechanically reconfigurable elastic single crystals are the key elements for contactless, timely controllable and spatially resolved transduction of light into work from the nanoscale to the macroscale. The deformation in such single-crystal actuators is observed and usually attributed to anisotropy in their structure induced by the external stimulus. Yet, the actual intrinsic and external factors that affect the mechanical response remain poorly understood, and the lack of rigorous models stands as the main impediment towards benchmarking of these materials against each other and with much better developed soft actuators based on polymers, liquid crystals and elastomers. Here, experimental approaches for precise measurement of macroscopic strain in a single crystal bent by means of a solid-state transformation induced by light are developed and used to extract the related temperature-dependent kinetic parameters. The experimental results are compared against an overarching mathematical model based on the combined consideration of light transport, chemical transformation and elastic deformation that does not require fitting of any empirical information. It is demonstrated that for a thermally reversible photoreactive bending crystal, the kinetic constants of the forward (photochemical) reaction and the reverse (thermal) reaction, as well as their temperature dependence, can be extracted with high accuracy. The improved kinematic model of crystal bending takes into account the feedback effect, which is often neglected but becomes increasingly important at the late stages of the photochemical reaction in a single crystal. The results provide the most rigorous and exact mathematical description of photoinduced bending of a single crystal to date.

Vibrational kinetics in CO electric discharge lasers - Modeling and experiments

Science.gov (United States)

Stanton, A. C.; Hanson, R. K.; Mitchner, M.

1980-01-01

A model of CO laser vibrational kinetics is developed, and predicted vibrational distributions are compared with measurements. The experimental distributions were obtained at various flow locations in a transverse CW discharge in supersonic (M = 3) flow. Good qualitative agreement is obtained in the comparisons, including the prediction of a total inversion at low discharge current densities. The major area of discrepancy is an observed loss in vibrational energy downstream of the discharge which is not predicted by the model. This discrepancy may be due to three-dimensional effects in the experiment which are not included in the model. Possible kinetic effects which may contribute to vibrational energy loss are also examined.

A kinetic model for the transport of electrons in a graphene layer

Energy Technology Data Exchange (ETDEWEB)

Fermanian Kammerer, Clotilde, E-mail: Clotilde.Fermanian@u-pec.fr [Laboratoire d' Analyse et de Mathématiques Appliquées, Université Paris Est and CNRS, 61, avenue du Général de Gaulle, 94010 Créteil Cedex (France); Méhats, Florian, E-mail: florian.mehats@univ-rennes1.fr [Institut de Recherche Mathématique de Rennes, IPSO Inria team, Université Rennes 1 and CNRS, Campus de Beaulieu, 35042 Rennes cedex (France)

2016-12-15

In this article, we propose a new numerical scheme for the computation of the transport of electrons in a graphene device. The underlying quantum model for graphene is a massless Dirac equation, whose eigenvalues display a conical singularity responsible for non-adiabatic transitions between the two modes. We first derive a kinetic model which takes the form of two Boltzmann equations coupled by a collision operator modeling the non-adiabatic transitions. This collision term includes a Landau–Zener transfer term and a jump operator whose presence is essential in order to ensure a good energy conservation during the transitions. We propose an algorithmic realization of the semi-group solving the kinetic model, by a particle method. We give analytic justification of the model and propose a series of numerical experiments studying the influences of the various sources of errors between the quantum and the kinetic models.

Universal Rate Model Selector: A Method to Quickly Find the Best-Fit Kinetic Rate Model for an Experimental Rate Profile

Science.gov (United States)

2017-08-01

k2 – k1) 3.3 Universal Kinetic Rate Platform Development Kinetic rate models range from pure chemical reactions to mass transfer...14 8. The rate model that best fits the experimental data is a first-order or homogeneous catalytic reaction ...Avrami (7), and intraparticle diffusion (6) rate equations to name a few. A single fitting algorithm (kinetic rate model ) for a reaction does not

Modeling of subtle kinetic processes in plasma simulation

International Nuclear Information System (INIS)

Sydora, R.D.; Decyk, V.K.; Dawson, J.M.

1988-01-01

A new diagnostic method for plasma simulation models is presented which enables one to probe the subtle dielectric properties of the plasma medium. The procedure involves the removal of the background plasma response in order to isolate the effects of small perturbing influences which are externally added. We have found the technique accurately describes fundamental kinetic plasma behavior such as the shielding of individual test charges and currents. Wave emission studies and drag of test particles has been carried out in explicit particle algorithms as well as large time step implicit and gyrokinetic models. Accurate plasma behavior is produced and it is possible to investigate in detail, processes which can be compared with plasma kinetic theory. The technique of subtraction is not only limited to particle simulation models but also can be used in MHD or fluid models where resolution is difficult due to the intensity of the background response relative to the phenomena one is interested in measuring, such as a weakly grouwing instability or nonlinear mode coupling effect. (author)

Screw-vector bond graphs for kinetic-static modelling and analysis of mechanisms

International Nuclear Information System (INIS)

Bidard, Catherine

1994-01-01

This dissertation deals with the kinetic-static modelling and analysis of spatial mechanisms used in robotics systems. A framework is proposed, which embodies a geometrical and a network approach for kinetic-static modelling. For this purpose we use screw theory and bond graphs. A new form of bond graphs is introduced: the screw-vector bond graph, whose power variables are defined to be wrenches and twists expressed as intrinsic screw-vectors. The mechanism is then identified as a network, whose components are kinematic pairs and whose topology is described by a directed graph. A screw-vector Simple Junction Structure represents the topological constraints. Kinematic pairs are represented by one-port elements, defined by two reciprocal screw-vector spaces. Using dual bases of screw-vectors, a generic decomposition of kinematic pair elements is given. The reduction of kinetic-static models of series and parallel kinematic chains is used in order to derive kinetic-static functional models in geometric form. Thereupon, the computational causality assignment is adapted for the graphical analysis of the mobility and the functioning of spatial mechanisms, based on completely or incompletely specified models. (author) [fr

Ammonium removal from aqueous solutions by clinoptilolite: determination of isotherm and thermodynamic parameters and comparison of kinetics by the double exponential model and conventional kinetic models.

Science.gov (United States)

Tosun, Ismail

2012-03-01

The adsorption isotherm, the adsorption kinetics, and the thermodynamic parameters of ammonium removal from aqueous solution by using clinoptilolite in aqueous solution was investigated in this study. Experimental data obtained from batch equilibrium tests have been analyzed by four two-parameter (Freundlich, Langmuir, Tempkin and Dubinin-Radushkevich (D-R)) and four three-parameter (Redlich-Peterson (R-P), Sips, Toth and Khan) isotherm models. D-R and R-P isotherms were the models that best fitted to experimental data over the other two- and three-parameter models applied. The adsorption energy (E) from the D-R isotherm was found to be approximately 7 kJ/mol for the ammonium-clinoptilolite system, thereby indicating that ammonium is adsorbed on clinoptilolite by physisorption. Kinetic parameters were determined by analyzing the nth-order kinetic model, the modified second-order model and the double exponential model, and each model resulted in a coefficient of determination (R(2)) of above 0.989 with an average relative error lower than 5%. A Double Exponential Model (DEM) showed that the adsorption process develops in two stages as rapid and slow phase. Changes in standard free energy (∆G°), enthalpy (∆H°) and entropy (∆S°) of ammonium-clinoptilolite system were estimated by using the thermodynamic equilibrium coefficients.

Ammonium Removal from Aqueous Solutions by Clinoptilolite: Determination of Isotherm and Thermodynamic Parameters and Comparison of Kinetics by the Double Exponential Model and Conventional Kinetic Models

Directory of Open Access Journals (Sweden)

İsmail Tosun

2012-03-01

Full Text Available The adsorption isotherm, the adsorption kinetics, and the thermodynamic parameters of ammonium removal from aqueous solution by using clinoptilolite in aqueous solution was investigated in this study. Experimental data obtained from batch equilibrium tests have been analyzed by four two-parameter (Freundlich, Langmuir, Tempkin and Dubinin-Radushkevich (D-R and four three-parameter (Redlich-Peterson (R-P, Sips, Toth and Khan isotherm models. D-R and R-P isotherms were the models that best fitted to experimental data over the other two- and three-parameter models applied. The adsorption energy (E from the D-R isotherm was found to be approximately 7 kJ/mol for the ammonium-clinoptilolite system, thereby indicating that ammonium is adsorbed on clinoptilolite by physisorption. Kinetic parameters were determined by analyzing the nth-order kinetic model, the modified second-order model and the double exponential model, and each model resulted in a coefficient of determination (R2 of above 0.989 with an average relative error lower than 5%. A Double Exponential Model (DEM showed that the adsorption process develops in two stages as rapid and slow phase. Changes in standard free energy (∆G°, enthalpy (∆H° and entropy (∆S° of ammonium-clinoptilolite system were estimated by using the thermodynamic equilibrium coefficients.

Chemistry resolved kinetic flow modeling of TATB based explosives

Science.gov (United States)

Vitello, Peter; Fried, Laurence E.; William, Howard; Levesque, George; Souers, P. Clark

2012-03-01

Detonation waves in insensitive, TATB-based explosives are believed to have multiple time scale regimes. The initial burn rate of such explosives has a sub-microsecond time scale. However, significant late-time slow release in energy is believed to occur due to diffusion limited growth of carbon. In the intermediate time scale concentrations of product species likely change from being in equilibrium to being kinetic rate controlled. We use the thermo-chemical code CHEETAH linked to an ALE hydrodynamics code to model detonations. We term our model chemistry resolved kinetic flow, since CHEETAH tracks the time dependent concentrations of individual species in the detonation wave and calculates EOS values based on the concentrations. We present here two variants of our new rate model and comparison with hot, ambient, and cold experimental data for PBX 9502.

Modeling of scale-dependent bacterial growth by chemical kinetics approach.

Science.gov (United States)

Martínez, Haydee; Sánchez, Joaquín; Cruz, José-Manuel; Ayala, Guadalupe; Rivera, Marco; Buhse, Thomas

2014-01-01

We applied the so-called chemical kinetics approach to complex bacterial growth patterns that were dependent on the liquid-surface-area-to-volume ratio (SA/V) of the bacterial cultures. The kinetic modeling was based on current experimental knowledge in terms of autocatalytic bacterial growth, its inhibition by the metabolite CO2, and the relief of inhibition through the physical escape of the inhibitor. The model quantitatively reproduces kinetic data of SA/V-dependent bacterial growth and can discriminate between differences in the growth dynamics of enteropathogenic E. coli, E. coli JM83, and Salmonella typhimurium on one hand and Vibrio cholerae on the other hand. Furthermore, the data fitting procedures allowed predictions about the velocities of the involved key processes and the potential behavior in an open-flow bacterial chemostat, revealing an oscillatory approach to the stationary states.

Modeling of Scale-Dependent Bacterial Growth by Chemical Kinetics Approach

Directory of Open Access Journals (Sweden)

Haydee Martínez

2014-01-01

Full Text Available We applied the so-called chemical kinetics approach to complex bacterial growth patterns that were dependent on the liquid-surface-area-to-volume ratio (SA/V of the bacterial cultures. The kinetic modeling was based on current experimental knowledge in terms of autocatalytic bacterial growth, its inhibition by the metabolite CO2, and the relief of inhibition through the physical escape of the inhibitor. The model quantitatively reproduces kinetic data of SA/V-dependent bacterial growth and can discriminate between differences in the growth dynamics of enteropathogenic E. coli, E. coli  JM83, and Salmonella typhimurium on one hand and Vibrio cholerae on the other hand. Furthermore, the data fitting procedures allowed predictions about the velocities of the involved key processes and the potential behavior in an open-flow bacterial chemostat, revealing an oscillatory approach to the stationary states.

An ultramicroscopic study on rigor mortis.

Science.gov (United States)

Suzuki, T

1976-01-01

Gastrocnemius muscles taken from decapitated mice at various intervals after death and from mice killed by 2,4-dinitrophenol or mono-iodoacetic acid injection to induce rigor mortis soon after death, were observed by electron microscopy. The prominent appearance of many fine cross striations in the myofibrils (occurring about every 400 A) was considered to be characteristic of rigor mortis. These striations were caused by minute granules studded along the surfaces of both thick and thin filaments and appeared to be the bridges connecting the 2 kinds of filaments and accounted for the hardness and rigidity of the muscle.

Kinetics and Mechanisms of Thiol–Disulfide Exchange Covering Direct Substitution and Thiol Oxidation-Mediated Pathways

Science.gov (United States)

2013-01-01

Abstract Significance: Disulfides are important building blocks in the secondary and tertiary structures of proteins, serving as inter- and intra-subunit cross links. Disulfides are also the major products of thiol oxidation, a process that has primary roles in defense mechanisms against oxidative stress and in redox regulation of cell signaling. Although disulfides are relatively stable, their reduction, isomerisation, and interconversion as well as their production reactions are catalyzed by delicate enzyme machineries, providing a dynamic system in biology. Redox homeostasis, a thermodynamic parameter that determines which reactions can occur in cellular compartments, is also balanced by the thiol–disulfide pool. However, it is the kinetic properties of the reactions that best represent cell dynamics, because the partitioning of the possible reactions depends on kinetic parameters. Critical Issues: This review is focused on the kinetics and mechanisms of thiol–disulfide substitution and redox reactions. It summarizes the challenges and advances that are associated with kinetic investigations in small molecular and enzymatic systems from a rigorous chemical perspective using biological examples. The most important parameters that influence reaction rates are discussed in detail. Recent Advances and Future Directions: Kinetic studies of proteins are more challenging than small molecules, and quite often investigators are forced to sacrifice the rigor of the experimental approach to obtain the important kinetic and mechanistic information. However, recent technological advances allow a more comprehensive analysis of enzymatic systems via using the systematic kinetics apparatus that was developed for small molecule reactions, which is expected to provide further insight into the cell's machinery. Antioxid. Redox Signal. 18, 1623–1641. PMID:23075118

Kinetic modeling and fitting software for interconnected reaction schemes: VisKin.

Science.gov (United States)

Zhang, Xuan; Andrews, Jared N; Pedersen, Steen E

2007-02-15

Reaction kinetics for complex, highly interconnected kinetic schemes are modeled using analytical solutions to a system of ordinary differential equations. The algorithm employs standard linear algebra methods that are implemented using MatLab functions in a Visual Basic interface. A graphical user interface for simple entry of reaction schemes facilitates comparison of a variety of reaction schemes. To ensure microscopic balance, graph theory algorithms are used to determine violations of thermodynamic cycle constraints. Analytical solutions based on linear differential equations result in fast comparisons of first order kinetic rates and amplitudes as a function of changing ligand concentrations. For analysis of higher order kinetics, we also implemented a solution using numerical integration. To determine rate constants from experimental data, fitting algorithms that adjust rate constants to fit the model to imported data were implemented using the Levenberg-Marquardt algorithm or using Broyden-Fletcher-Goldfarb-Shanno methods. We have included the ability to carry out global fitting of data sets obtained at varying ligand concentrations. These tools are combined in a single package, which we have dubbed VisKin, to guide and analyze kinetic experiments. The software is available online for use on PCs.

Tenderness of pre- and post rigor lamb longissimus muscle.

Science.gov (United States)

Geesink, Geert; Sujang, Sadi; Koohmaraie, Mohammad

2011-08-01

Lamb longissimus muscle (n=6) sections were cooked at different times post mortem (prerigor, at rigor, 1dayp.m., and 7 days p.m.) using two cooking methods. Using a boiling waterbath, samples were either cooked to a core temperature of 70 °C or boiled for 3h. The latter method was meant to reflect the traditional cooking method employed in countries where preparation of prerigor meat is practiced. The time postmortem at which the meat was prepared had a large effect on the tenderness (shear force) of the meat (PCooking prerigor and at rigor meat to 70 °C resulted in higher shear force values than their post rigor counterparts at 1 and 7 days p.m. (9.4 and 9.6 vs. 7.2 and 3.7 kg, respectively). The differences in tenderness between the treatment groups could be largely explained by a difference in contraction status of the meat after cooking and the effect of ageing on tenderness. Cooking pre and at rigor meat resulted in severe muscle contraction as evidenced by the differences in sarcomere length of the cooked samples. Mean sarcomere lengths in the pre and at rigor samples ranged from 1.05 to 1.20 μm. The mean sarcomere length in the post rigor samples was 1.44 μm. Cooking for 3 h at 100 °C did improve the tenderness of pre and at rigor prepared meat as compared to cooking to 70 °C, but not to the extent that ageing did. It is concluded that additional intervention methods are needed to improve the tenderness of prerigor cooked meat. Copyright © 2011 Elsevier B.V. All rights reserved.

Modelling of the Kinetics of Sulfure Compounds in Desulfurisation Processes Based on Industry Data of Plant

OpenAIRE

Krivtsova, Nadezhda Igorevna; Tataurshikov, A.; Kotkova, Elena

2016-01-01

Modelling of sulfur compounds kinetics was performed, including kinetics of benzothiophene and dibenzothiophene homologues. Modelling is based on experimental data obtained from monitoring of industrial hydrotreating set. Obtained results include kinetic parameters of reactions.

Relations between the kinetic equation and the Langevin models in two-phase flow modelling

International Nuclear Information System (INIS)

Minier, J.P.; Pozorski, J.

1997-05-01

The purpose of this paper is to discuss PDF and stochastic models which are used in two-phase flow modelling. The aim of the present analysis is essentially to try to determine relations and consistency between different models. It is first recalled that different approaches actually correspond to PDF models written either in terms of the process trajectories or in terms of the PDF itself. The main difference lies in the choice of the independent variables which are retained. Two particular models are studied, the Kinetic Equation and the Langevin Equation model. The latter uses a Langevin equation to model the fluid velocities seen along particle trajectories. The Langevin model is more general since it contains an additional variable. It is shown that, in certain cases, this variable can be summed up exactly to retrieve the Kinetic Equation model as a marginal PDF. A joint fluid and solid particle PDF which includes the characteristics of both phases is proposed at the end of the paper. (author)

Heterogeneous nucleation on convex spherical substrate surfaces: A rigorous thermodynamic formulation of Fletcher's classical model and the new perspectives derived.

Science.gov (United States)

Qian, Ma; Ma, Jie

2009-06-07

Fletcher's spherical substrate model [J. Chem. Phys. 29, 572 (1958)] is a basic model for understanding the heterogeneous nucleation phenomena in nature. However, a rigorous thermodynamic formulation of the model has been missing due to the significant complexities involved. This has not only left the classical model deficient but also likely obscured its other important features, which would otherwise have helped to better understand and control heterogeneous nucleation on spherical substrates. This work presents a rigorous thermodynamic formulation of Fletcher's model using a novel analytical approach and discusses the new perspectives derived. In particular, it is shown that the use of an intermediate variable, a selected geometrical angle or pseudocontact angle between the embryo and spherical substrate, revealed extraordinary similarities between the first derivatives of the free energy change with respect to embryo radius for nucleation on spherical and flat substrates. Enlightened by the discovery, it was found that there exists a local maximum in the difference between the equivalent contact angles for nucleation on spherical and flat substrates due to the existence of a local maximum in the difference between the shape factors for nucleation on spherical and flat substrate surfaces. This helps to understand the complexity of the heterogeneous nucleation phenomena in a practical system. Also, it was found that the unfavorable size effect occurs primarily when R<5r( *) (R: radius of substrate and r( *): critical embryo radius) and diminishes rapidly with increasing value of R/r( *) beyond R/r( *)=5. This finding provides a baseline for controlling the size effects in heterogeneous nucleation.

A MODEL FOR POSTRADIATION STEM CELL KINETICS,

Science.gov (United States)

In polycythemic rats observed for 17 days postradiation (300 R, 250 KVP X-rays) it was noted that stem cell release diminished to 8 percent of the...correlate these findings with a kinetic model of erythropoiesis. It was suggested that the initial depression in stem cell release might be due to cellular

Disposition of smoked cannabis with high [Delta]9-tetrahydrocannabinol content: A kinetic model.

NARCIS (Netherlands)

Hunault, C.C.; van Eijkeren, J.C.; Mensinga, T.T.; de Vries, I.; Leenders, M.E.C.; Meulenbelt, J.

2010-01-01

Introduction No model exists to describe the disposition and kinetics of inhaled cannabis containing a high THC dose. We aimed to develop a kinetic model providing estimates of the THC serum concentrations after smoking cannabis cigarettes containing high THC doses (up to 69 mg THC).Methods

Extracting surface diffusion coefficients from batch adsorption measurement data: application of the classic Langmuir kinetics model.

Science.gov (United States)

Chu, Khim Hoong

2017-11-09

Surface diffusion coefficients may be estimated by fitting solutions of a diffusion model to batch kinetic data. For non-linear systems, a numerical solution of the diffusion model's governing equations is generally required. We report here the application of the classic Langmuir kinetics model to extract surface diffusion coefficients from batch kinetic data. The use of the Langmuir kinetics model in lieu of the conventional surface diffusion model allows derivation of an analytical expression. The parameter estimation procedure requires determining the Langmuir rate coefficient from which the pertinent surface diffusion coefficient is calculated. Surface diffusion coefficients within the 10 -9 to 10 -6  cm 2 /s range obtained by fitting the Langmuir kinetics model to experimental kinetic data taken from the literature are found to be consistent with the corresponding values obtained from the traditional surface diffusion model. The virtue of this simplified parameter estimation method is that it reduces the computational complexity as the analytical expression involves only an algebraic equation in closed form which is easily evaluated by spreadsheet computation.

Colloidal nanoparticle size control: experimental and kinetic modeling investigation of the ligand-metal binding role in controlling the nucleation and growth kinetics.

Science.gov (United States)

Mozaffari, Saeed; Li, Wenhui; Thompson, Coogan; Ivanov, Sergei; Seifert, Soenke; Lee, Byeongdu; Kovarik, Libor; Karim, Ayman M

2017-09-21

Despite the major advancements in colloidal metal nanoparticles synthesis, a quantitative mechanistic treatment of the ligand's role in controlling their size remains elusive. We report a methodology that combines in situ small angle X-ray scattering (SAXS) and kinetic modeling to quantitatively capture the role of ligand-metal binding (with the metal precursor and the nanoparticle surface) in controlling the synthesis kinetics. We demonstrate that accurate extraction of the kinetic rate constants requires using both, the size and number of particles obtained from in situ SAXS to decouple the contributions of particle nucleation and growth to the total metal reduction. Using Pd acetate and trioctylphosphine in different solvents, our results reveal that the binding of ligands with both the metal precursor and nanoparticle surface play a key role in controlling the rates of nucleation and growth and consequently the final size. We show that the solvent can affect the metal-ligand binding and consequently ligand coverage on the nanoparticles surface which has a strong effect on the growth rate and final size (1.4 nm in toluene and 4.3 nm in pyridine). The proposed kinetic model quantitatively predicts the effects of varying the metal concentration and ligand/metal ratio on nanoparticle size for our work and literature reports. More importantly, we demonstrate that the final size is exclusively determined by the nucleation and growth kinetics at early times and not how they change with time. Specifically, the nanoparticle size in this work and many literature reports can be predicted using a single, model independent kinetic descriptor, (growth-to-nucleation rate ratio) 1/3 , despite the different metals and synthetic conditions. The proposed model and kinetic descriptor could serve as powerful tools for the design of colloidal nanoparticles with specific sizes.

Modelling of the Kinetics of Sulfure Compounds in Desulfurisation Processes Based on Industry Data of Plant

Directory of Open Access Journals (Sweden)

Krivtcova Nadezhda

2016-01-01

Full Text Available Modelling of sulfur compounds kinetics was performed, including kinetics of benzothiophene and dibenzothiophene homologues. Modelling is based on experimental data obtained from monitoring of industrial hydrotreating set. Obtained results include kinetic parameters of reactions.

A Numerical Procedure for Model Identifiability Analysis Applied to Enzyme Kinetics

DEFF Research Database (Denmark)

Daele, Timothy, Van; Van Hoey, Stijn; Gernaey, Krist

2015-01-01

The proper calibration of models describing enzyme kinetics can be quite challenging. In the literature, different procedures are available to calibrate these enzymatic models in an efficient way. However, in most cases the model structure is already decided on prior to the actual calibration...... and Pronzato (1997) and which can be easily set up for any type of model. In this paper the proposed approach is applied to the forward reaction rate of the enzyme kinetics proposed by Shin and Kim(1998). Structural identifiability analysis showed that no local structural model problems were occurring......) identifiability problems. By using the presented approach it is possible to detect potential identifiability problems and avoid pointless calibration (and experimental!) effort....

WKB approximation and tunneling in theories with noncanonical kinetic terms

Science.gov (United States)

González, Mariana Carrillo; Masoumi, Ali; Solomon, Adam R.; Trodden, Mark

2017-09-01

Tunneling is a fascinating aspect of quantum mechanics that renders the local minima of a potential meta-stable, with important consequences for particle physics, for the early hot stage of the universe, and more speculatively, for the behavior of the putative multiverse. While this phenomenon has been studied extensively for systems which have canonical kinetic terms, many theories of fundamental physics contain fields with noncanonical kinetic structures. It is therefore desirable to have a detailed framework for calculating tunneling rates and initial states after tunneling for these theories. In this work we present such a rigorous formulation and illustrate its use by applying it to a number of examples.

Kinetic model for an up-flow anaerobic packed bed bioreactor: Dairy ...

African Journals Online (AJOL)

Kinetic studies of anaerobic digestion process of cheese whey were conducted in a pilot-scale up-flow anaerobic packed bed bioreactor (UAPB). An influent COD concentration of 59419 mg/l was utilized at steady state condition. Logistic and Monod kinetic models were employed to describe microbial activities of cheese ...

Rigorous simulations of a helical core fiber by the use of transformation optics formalism.

Science.gov (United States)

Napiorkowski, Maciej; Urbanczyk, Waclaw

2014-09-22

We report for the first time on rigorous numerical simulations of a helical-core fiber by using a full vectorial method based on the transformation optics formalism. We modeled the dependence of circular birefringence of the fundamental mode on the helix pitch and analyzed the effect of a birefringence increase caused by the mode displacement induced by a core twist. Furthermore, we analyzed the complex field evolution versus the helix pitch in the first order modes, including polarization and intensity distribution. Finally, we show that the use of the rigorous vectorial method allows to better predict the confinement loss of the guided modes compared to approximate methods based on equivalent in-plane bending models.

Modeling texture kinetics during thermal processing of potato products.

Science.gov (United States)

Moyano, P C; Troncoso, E; Pedreschi, F

2007-03-01

A kinetic model based on 2 irreversible serial chemical reactions has been proposed to fit experimental data of texture changes during thermal processing of potato products. The model links dimensionless maximum force F*(MAX) with processing time. Experimental texture changes were obtained during frying of French fries and potato chips at different temperatures, while literature data for blanching/cooking of potato cubes have been considered. A satisfactory agreement between experimental and predicted values was observed, with root mean square values (RMSs) in the range of 4.7% to 16.4% for French fries and 16.7% to 29.3% for potato chips. In the case of blanching/cooking, the proposed model gave RMSs in the range of 1.2% to 17.6%, much better than the 6.2% to 44.0% obtained with the traditional 1st-order kinetics. The model is able to predict likewise the transition from softening to hardening of the tissue during frying.

Kinetic Models for Topological Nearest-Neighbor Interactions

Science.gov (United States)

Blanchet, Adrien; Degond, Pierre

2017-12-01

We consider systems of agents interacting through topological interactions. These have been shown to play an important part in animal and human behavior. Precisely, the system consists of a finite number of particles characterized by their positions and velocities. At random times a randomly chosen particle, the follower, adopts the velocity of its closest neighbor, the leader. We study the limit of a system size going to infinity and, under the assumption of propagation of chaos, show that the limit kinetic equation is a non-standard spatial diffusion equation for the particle distribution function. We also study the case wherein the particles interact with their K closest neighbors and show that the corresponding kinetic equation is the same. Finally, we prove that these models can be seen as a singular limit of the smooth rank-based model previously studied in Blanchet and Degond (J Stat Phys 163:41-60, 2016). The proofs are based on a combinatorial interpretation of the rank as well as some concentration of measure arguments.

MATHEMATICAL MODELING OF ORANGE SEED DRYING KINETICS

Directory of Open Access Journals (Sweden)

Daniele Penteado Rosa

2015-06-01

Full Text Available Drying of orange seeds representing waste products from juice processing was studied in the temperatures of 40, 50, 60 and 70 °C and drying velocities of 0.6, 1.0 and 1.4 m/s. Experimental drying kinetics of orange seeds were obtained using a convective air forced dryer. Three thin-layer models: Page model, Lewis model, and the Henderson-Pabis model and the diffusive model were used to predict the drying curves. The Henderson-Pabis and the diffusive models show the best fitting performance and statistical evaluations. Moreover, the temperature dependence on the effective diffusivity followed an Arrhenius relationship, and the activation energies ranging from 16.174 to 16.842 kJ/mol

Physical characterization and kinetic modelling of matrix tablets of ...

African Journals Online (AJOL)

release mechanisms were characterized by kinetic modeling. Analytical ... findings demonstrate that both the desired physical characteristics and drug release profiles were obtained ..... on the compression, mechanical, and release properties.

Improving students’ mathematical critical thinking through rigorous teaching and learning model with informal argument

Science.gov (United States)

Hamid, H.

2018-01-01

The purpose of this study is to analyze an improvement of students’ mathematical critical thinking (CT) ability in Real Analysis course by using Rigorous Teaching and Learning (RTL) model with informal argument. In addition, this research also attempted to understand students’ CT on their initial mathematical ability (IMA). This study was conducted at a private university in academic year 2015/2016. The study employed the quasi-experimental method with pretest-posttest control group design. The participants of the study were 83 students in which 43 students were in the experimental group and 40 students were in the control group. The finding of the study showed that students in experimental group outperformed students in control group on mathematical CT ability based on their IMA (high, medium, low) in learning Real Analysis. In addition, based on medium IMA the improvement of mathematical CT ability of students who were exposed to RTL model with informal argument was greater than that of students who were exposed to CI (conventional instruction). There was also no effect of interaction between RTL model and CI model with both (high, medium, and low) IMA increased mathematical CT ability. Finally, based on (high, medium, and low) IMA there was a significant improvement in the achievement of all indicators of mathematical CT ability of students who were exposed to RTL model with informal argument than that of students who were exposed to CI.

Analysis of a kinetic multi-segment foot model. Part I: Model repeatability and kinematic validity.

Science.gov (United States)

Bruening, Dustin A; Cooney, Kevin M; Buczek, Frank L

2012-04-01

Kinematic multi-segment foot models are still evolving, but have seen increased use in clinical and research settings. The addition of kinetics may increase knowledge of foot and ankle function as well as influence multi-segment foot model evolution; however, previous kinetic models are too complex for clinical use. In this study we present a three-segment kinetic foot model and thorough evaluation of model performance during normal gait. In this first of two companion papers, model reference frames and joint centers are analyzed for repeatability, joint translations are measured, segment rigidity characterized, and sample joint angles presented. Within-tester and between-tester repeatability were first assessed using 10 healthy pediatric participants, while kinematic parameters were subsequently measured on 17 additional healthy pediatric participants. Repeatability errors were generally low for all sagittal plane measures as well as transverse plane Hindfoot and Forefoot segments (median<3°), while the least repeatable orientations were the Hindfoot coronal plane and Hallux transverse plane. Joint translations were generally less than 2mm in any one direction, while segment rigidity analysis suggested rigid body behavior for the Shank and Hindfoot, with the Forefoot violating the rigid body assumptions in terminal stance/pre-swing. Joint excursions were consistent with previously published studies. Copyright © 2012 Elsevier B.V. All rights reserved.

Kinetic model for hydrothermal biomass gasification; Kinetisches Modell der hydrothermalen Biomassevergasung

Energy Technology Data Exchange (ETDEWEB)

Kruse, A.; Keskin, M.; Faquir, M.; Dahmen, N. [Inst. fuer Technische Chemie, Forschungszentrum Karlsruhe (Germany)

2008-07-01

Hydrothermal biomass gasification is a promising technology to produce hydrogen from wet biomass, i.e. a water content of at least 50 %. This process allows the utilization of agricultural wastes or residuals from biochemical conversions. Since the reaction is highly kinetically controlled, it should be possible to optimimize gas yield and composition with respect to a maximum hydrogen yield. The paper describes the simulation of the process using a kinetic reaction model and experimental data from appropriate test facilities. Experiments were performed for several reactor types and a variety of model systems, like glucose, methane and hydroxy methyl furfural, that were identified as intermediate product for the hydrothermal hydrogen production. The influence of different additive 'catalysts' was tested. It was shown that the biomass composition has an important influence on the gas yield. Alkaline salts can be added to increase the yield. A fast heating and agitation of the biomass are also increasing the gas yield.

A new kinetic model for human iodine metabolism

International Nuclear Information System (INIS)

Ficken, V.J.; Allen, E.W.; Adams, G.D.

1985-01-01

A new kinetic model of iodine metabolism incorporating preferential organification of tyrosil (TYR) residues of thyroglobulin is developed and evaluated for euthyroid (n=5) and hyperthyroid (n=11) subjects. Iodine and peripheral T4 metabolims were measured with oral /sup 131/I-NaI and intravenous /sup 125/I-74 respectively. Data (obtained over 10 days) and kinetic model are analyzed using the SAAM27 program developed by Berman (1978). Compartment rate constants (mean rate per hour +- ISD) are tabulated in this paper. Thyroid and renal iodide clearance compare favorably with values reported in the literature. TYR rate constants were not unique; however, values obtained are within the range of rate constants determined from the invitro data reported by others. Intraluminal iodine as coupled TYR is predicted to be 21% for euthyroid and 59% for hyperthyroid subjects compared to analytical chemical methods of 30% and 51% respectively determined elsewhere. The authors plan to evaluate this model as a method of predicting the thyroid radiation dose from orally administered I/sup 131/

Model-fitting approach to kinetic analysis of non-isothermal oxidation of molybdenite

International Nuclear Information System (INIS)

Ebrahimi Kahrizsangi, R.; Abbasi, M. H.; Saidi, A.

2007-01-01

The kinetics of molybdenite oxidation was studied by non-isothermal TGA-DTA with heating rate 5 d eg C .min -1 . The model-fitting kinetic approach applied to TGA data. The Coats-Redfern method used of model fitting. The popular model-fitting gives excellent fit non-isothermal data in chemically controlled regime. The apparent activation energy was determined to be about 34.2 kcalmol -1 With pre-exponential factor about 10 8 sec -1 for extent of reaction less than 0.5

A neural model of border-ownership from kinetic occlusion.

Science.gov (United States)

Layton, Oliver W; Yazdanbakhsh, Arash

2015-01-01

Camouflaged animals that have very similar textures to their surroundings are difficult to detect when stationary. However, when an animal moves, humans readily see a figure at a different depth than the background. How do humans perceive a figure breaking camouflage, even though the texture of the figure and its background may be statistically identical in luminance? We present a model that demonstrates how the primate visual system performs figure-ground segregation in extreme cases of breaking camouflage based on motion alone. Border-ownership signals develop as an emergent property in model V2 units whose receptive fields are nearby kinetically defined borders that separate the figure and background. Model simulations support border-ownership as a general mechanism by which the visual system performs figure-ground segregation, despite whether figure-ground boundaries are defined by luminance or motion contrast. The gradient of motion- and luminance-related border-ownership signals explains the perceived depth ordering of the foreground and background surfaces. Our model predicts that V2 neurons, which are sensitive to kinetic edges, are selective to border-ownership (magnocellular B cells). A distinct population of model V2 neurons is selective to border-ownership in figures defined by luminance contrast (parvocellular B cells). B cells in model V2 receive feedback from neurons in V4 and MT with larger receptive fields to bias border-ownership signals toward the figure. We predict that neurons in V4 and MT sensitive to kinetically defined figures play a crucial role in determining whether the foreground surface accretes, deletes, or produces a shearing motion with respect to the background. Copyright © 2014 Elsevier Ltd. All rights reserved.

Revisiting the constant growth angle: Estimation and verification via rigorous thermal modeling

Science.gov (United States)

Virozub, Alexander; Rasin, Igal G.; Brandon, Simon

2008-12-01

Methods for estimating growth angle ( θgr) values, based on the a posteriori analysis of directionally solidified material (e.g. drops) often involve assumptions of negligible gravitational effects as well as a planar solid/liquid interface during solidification. We relax both of these assumptions when using experimental drop shapes from the literature to estimate the relevant growth angles at the initial stages of solidification. Assumed to be constant, we use these values as input into a rigorous heat transfer and solidification model of the growth process. This model, which is shown to reproduce the experimental shape of a solidified sessile water drop using the literature value of θgr=0∘, yields excellent agreement with experimental profiles using our estimated values for silicon ( θgr=10∘) and germanium ( θgr=14.3∘) solidifying on an isotropic crystalline surface. The effect of gravity on the solidified drop shape is found to be significant in the case of germanium, suggesting that gravity should either be included in the analysis or that care should be taken that the relevant Bond number is truly small enough in each measurement. The planar solidification interface assumption is found to be unjustified. Although this issue is important when simulating the inflection point in the profile of the solidified water drop, there are indications that solidified drop shapes (at least in the case of silicon) may be fairly insensitive to the shape of this interface.

Kinetic modeling in PET imaging of hypoxia

Science.gov (United States)

Li, Fan; Joergensen, Jesper T; Hansen, Anders E; Kjaer, Andreas

2014-01-01

Tumor hypoxia is associated with increased therapeutic resistance leading to poor treatment outcome. Therefore the ability to detect and quantify intratumoral oxygenation could play an important role in future individual personalized treatment strategies. Positron Emission Tomography (PET) can be used for non-invasive mapping of tissue oxygenation in vivo and several hypoxia specific PET tracers have been developed. Evaluation of PET data in the clinic is commonly based on visual assessment together with semiquantitative measurements e.g. standard uptake value (SUV). However, dynamic PET contains additional valuable information on the temporal changes in tracer distribution. Kinetic modeling can be used to extract relevant pharmacokinetic parameters of tracer behavior in vivo that reflects relevant physiological processes. In this paper, we review the potential contribution of kinetic analysis for PET imaging of hypoxia. PMID:25250200

Tracer kinetic modelling of receptor data with mathematical metabolite correction

International Nuclear Information System (INIS)

Burger, C.; Buck, A.

1996-01-01

Quantitation of metabolic processes with dynamic positron emission tomography (PET) and tracer kinetic modelling relies on the time course of authentic ligand in plasma, i.e. the input curve. The determination of the latter often requires the measurement of labelled metabilites, a laborious procedure. In this study we examined the possibility of mathematical metabolite correction, which might obviate the need for actual metabolite measurements. Mathematical metabilite correction was implemented by estimating the input curve together with kinetic tissue parameters. The general feasibility of the approach was evaluated in a Monte Carlo simulation using a two tissue compartment model. The method was then applied to a series of five human carbon-11 iomazenil PET studies. The measured cerebral tissue time-activity curves were fitted with a single tissue compartment model. For mathematical metabolite correction the input curve following the peak was approximated by a sum of three decaying exponentials, the amplitudes and characteristic half-times of which were then estimated by the fitting routine. In the simulation study the parameters used to generate synthetic tissue time-activity curves (K 1 -k 4 ) were refitted with reasonable identifiability when using mathematical metabolite correciton. Absolute quantitation of distribution volumes was found to be possible provided that the metabolite and the kinetic models are adequate. If the kinetic model is oversimplified, the linearity of the correlation between true and estimated distribution volumes is still maintained, although the linear regression becomes dependent on the input curve. These simulation results were confirmed when applying mathematical metabolite correction to the 11 C iomazenil study. Estimates of the distribution volume calculated with a measured input curve were linearly related to the estimates calculated using mathematical metabolite correction with correlation coefficients >0.990. (orig./MG)

Experimental kinetic study and modeling of calcium oxide carbonation

International Nuclear Information System (INIS)

Rouchon, L.

2012-01-01

Anthropogenic carbon dioxide (CO 2 ) emissions, major contributors to the greenhouse effect, are considered as the main cause of global warming. So, decrease of CO 2 emitted by large industrial combustion sources or power plants, is an important scientific goal. One of the approaches is based on CO 2 separation and capture from flue gas, followed by sequestration in a wide range of geological formations. In this aim, CO 2 is captured by sorbents like calcium oxide (CaO) in multi-cycle process of carbonation/de-carbonation. However, it was shown that the most important limitations of such process are related to the reversibility of reaction. CaO rapidly loses activity towards CO 2 , so the maximum extent of carbonation decreases as long as the number of cycles increases. In order to well understand the processes and parameters influencing the capture capacity of CaO-based sorbents, it appears important to get details on the kinetic law governing the reaction, which have not been really studied up to now. To investigate this reaction, CaO carbonation kinetics was followed by means of thermogravimetric analysis (TGA) on divided materials. Special care was given to the validation of the usual kinetic assumptions such as steady state and rate-determining step assumptions. The aim was to obtain a model describing the reaction in order to explain the influence of intensive variables such as carbonation temperature and CO 2 partial pressure. TGA curves obtained under isothermal and isobaric conditions showed an induction period linked to the nucleation process and a strong slowing down of the reaction rate once a given fractional conversion was reached. Both phenomena were observed to depend on carbonation temperature and CO 2 partial pressure. To explain these results, the evolution of texture and microstructure of the solid during the reaction was regarded as essential. Reaction at the grain scale induces a volume increase from CaO to CaCO 3 which causes a change in the

Kinetic models for historical processes of fast invasion and aggression

Science.gov (United States)

Aristov, Vladimir V.; Ilyin, Oleg V.

2015-04-01

In the last few decades many investigations have been devoted to theoretical models in new areas concerning description of different biological, sociological, and historical processes. In the present paper we suggest a model of the Nazi Germany invasion of Poland, France, and the USSR based on kinetic theory. We simulate this process with the Cauchy boundary problem for two-element kinetic equations. The solution of the problem is given in the form of a traveling wave. The propagation velocity of a front line depends on the quotient between initial forces concentrations. Moreover it is obtained that the general solution of the model can be expressed in terms of quadratures and elementary functions. Finally it is shown that the front-line velocities agree with the historical data.

A two-dimensional kinetic model of the scrape-off layer

International Nuclear Information System (INIS)

Catto, P.J.; Hazeltine, R.D.

1993-09-01

A two-dimensional (radius and poloidal angle), analytically tractable kinetic model of the ion (or energetic electron) behavior in the scrape-off layer of a limiter or divertor plasma in a tokamak is presented. The model determines the boundary conditions on the core ion density and ion temperature gradients, the power load on the limiter or divertor plates, the energy carried per particle to the walls, and the effective flux limit. The self-consistent electrostatic potential in the quasi-neutral scrape-off layer is determined by using the ion kinetic model of the layer along with a Maxwell-Boltzmann electron response that occurs because most electrons are reflected by the Debye sheaths (assumed to be infinitely thin) at the limiter or divertor plates

Comparisons of hydrodynamic beam models with kinetic treatments

International Nuclear Information System (INIS)

Boyd, J.K.; Mark, J.W.; Sharp, W.M.; Yu, S.S.

1983-01-01

Hydrodynamic models have been derived by Mark and Yu and by others to describe energetic self-pinched beams, such as those used in ion-beam fusion. The closure of the Mark-Yu model is obtained with adiabatic assumptions mathematically analogous to those of Chew, Goldberger, and Low for MHD. The other models treated here use an ideal gas closure and a closure by Newcomb based on an expansion in V/sub th//V/sub z/. Features of these hydrodynamic beam models are compared with a kinetic treatment

Kinetic models of controllable pore growth of anodic aluminum oxide membrane

Science.gov (United States)

Huang, Yan; Zeng, Hong-yan; Zhao, Ce; Qu, Ye-qing; Zhang, Pin

2012-06-01

An anodized Al2O3 (AAO) membrane with apertures about 72 nm in diameter was prepared by two-step anodic oxidation. The appearance and pore arrangement of the AAO membrane were characterized by energy dispersive x-ray spectroscopy and scanning electron microscopy. It was confirmed that the pores with high pore aspect ratio were parallel, well-ordered, and uniform. The kinetics of pores growth in the AAO membrane was derived, and the kinetic models showed that pores stopped developing when the pressure ( σ) trended to equal the surface tension at the end of anodic oxidation. During pore expansion, the effects of the oxalic acid concentration and expansion time on the pore size were investigated, and the kinetic behaviors were explained with two kinetic models derived in this study. They showed that the pore size increased with extended time ( r= G· t+ G'), but decreased with increased concentration ( r = - K·ln c- K') through the derived mathematic formula. Also, the values of G, G', K, and K' were derived from our experimental data.

A mathematical model of combustion kinetics of municipal solid ...

African Journals Online (AJOL)

Municipal Solid Waste has become a serious environmental problem troubling many cities. In this paper, a mathematical model of combustion kinetics of municipal solid waste with focus on plastic waste was studied. An analytical solution is obtained for the model. From the numerical simulation, it is observed that the ...

Exploring the chemical kinetics of partially oxidized intermediates by combining experiments, theory, and kinetic modeling.

Science.gov (United States)

Hoyermann, Karlheinz; Mauß, Fabian; Olzmann, Matthias; Welz, Oliver; Zeuch, Thomas

2017-07-19

Partially oxidized intermediates play a central role in combustion and atmospheric chemistry. In this perspective, we focus on the chemical kinetics of alkoxy radicals, peroxy radicals, and Criegee intermediates, which are key species in both combustion and atmospheric environments. These reactive intermediates feature a broad spectrum of chemical diversity. Their reactivity is central to our understanding of how volatile organic compounds are degraded in the atmosphere and converted into secondary organic aerosol. Moreover, they sensitively determine ignition timing in internal combustion engines. The intention of this perspective article is to provide the reader with information about the general mechanisms of reactions initiated by addition of atomic and molecular oxygen to alkyl radicals and ozone to alkenes. We will focus on critical branching points in the subsequent reaction mechanisms and discuss them from a consistent point of view. As a first example of our integrated approach, we will show how experiment, theory, and kinetic modeling have been successfully combined in the first infrared detection of Criegee intermediates during the gas phase ozonolysis. As a second example, we will examine the ignition timing of n-heptane/air mixtures at low and intermediate temperatures. Here, we present a reduced, fuel size independent kinetic model of the complex chemistry initiated by peroxy radicals that has been successfully applied to simulate standard n-heptane combustion experiments.

Emergency cricothyrotomy for trismus caused by instantaneous rigor in cardiac arrest patients.

Science.gov (United States)

Lee, Jae Hee; Jung, Koo Young

2012-07-01

Instantaneous rigor as muscle stiffening occurring in the moment of death (or cardiac arrest) can be confused with rigor mortis. If trismus is caused by instantaneous rigor, orotracheal intubation is impossible and a surgical airway should be secured. Here, we report 2 patients who had emergency cricothyrotomy for trismus caused by instantaneous rigor. This case report aims to help physicians understand instantaneous rigor and to emphasize the importance of securing a surgical airway quickly on the occurrence of trismus. Copyright © 2012 Elsevier Inc. All rights reserved.

Global fully kinetic models of planetary magnetospheres with iPic3D

Science.gov (United States)

Gonzalez, D.; Sanna, L.; Amaya, J.; Zitz, A.; Lembege, B.; Markidis, S.; Schriver, D.; Walker, R. J.; Berchem, J.; Peng, I. B.; Travnicek, P. M.; Lapenta, G.

2016-12-01

We report on the latest developments of our approach to model planetary magnetospheres, mini magnetospheres and the Earth's magnetosphere with the fully kinetic, electromagnetic particle in cell code iPic3D. The code treats electrons and multiple species of ions as full kinetic particles. We review: 1) Why a fully kinetic model and in particular why kinetic electrons are needed for capturing some of the most important aspects of the physics processes of planetary magnetospheres. 2) Why the energy conserving implicit method (ECIM) in its newest implementation [1] is the right approach to reach this goal. We consider the different electron scales and study how the new IECIM can be tuned to resolve only the electron scales of interest while averaging over the unresolved scales preserving their contribution to the evolution. 3) How with modern computing planetary magnetospheres, mini magnetosphere and eventually Earth's magnetosphere can be modeled with fully kinetic electrons. The path from petascale to exascale for iPiC3D is outlined based on the DEEP-ER project [2], using dynamic allocation of different processor architectures (Xeon and Xeon Phi) and innovative I/O technologies.Specifically results from models of Mercury are presented and compared with MESSENGER observations and with previous hybrid (fluid electrons and kinetic ions) simulations. The plasma convection around the planets includes the development of hydrodynamic instabilities at the flanks, the presence of the collisionless shocks, the magnetosheath, the magnetopause, reconnection zones, the formation of the plasma sheet and the magnetotail, and the variation of ion/electron plasma flows when crossing these frontiers. Given the full kinetic nature of our approach we focus on detailed particle dynamics and distribution at locations that can be used for comparison with satellite data. [1] Lapenta, G. (2016). Exactly Energy Conserving Implicit Moment Particle in Cell Formulation. arXiv preprint ar

Kinetic study of corn straw pyrolysis: comparison of two different three-pseudocomponent models.

Science.gov (United States)

Li, Zhengqi; Zhao, Wei; Meng, Baihong; Liu, Chunlong; Zhu, Qunyi; Zhao, Guangbo

2008-11-01

With heating rates of 20, 50 and 100 K min(-1), the thermal decomposition of corn straw samples (corn stalks skins, corn stalks cores, corn bracts and corn leaves) were studied using thermogravimetric analysis. The maximum pyrolysis rates increased with the heating rate increasing and the temperature at the peak pyrolysis rate also increased. Assuming the addition of three independent parallel reactions, corresponding to three pseudocomponents linked to the hemicellulose, cellulose and lignin, two different three-pseudocomponent models were used to simulate the corn straw pyrolysis. Model parameters of pyrolysis were given. It was found that the three-pseudocomponent model with n-order kinetics was more accurate than the model with first-order kinetics at most cases. It showed that the model with n-order kinetics was more accurate to describe the pyrolysis of the hemicellulose.

Optimization and kinetic modeling of cadmium desorption from citrus peels: A process for biosorbent regeneration

International Nuclear Information System (INIS)

Njikam, Eloh; Schiewer, Silke

2012-01-01

Graphical abstract: Cadmium was completely and quickly desorbed from grapefruit peels using 0.01 M HNO 3 . The kinetics followed a novel 1st or 2nd order kinetic model, related to the remaining metal bound as the rate-determining reactant concentration. For 0.001 M HNO 3 , desorption was incomplete and the model fit less perfect. Highlights: ► Metal desorption was over 90% complete within 50 min for most desorbents. ► Models for biosorbent desorption kinetics were developed. ► Desorption kinetics best fit a novel first-order model related to remaining metal bound. ► Cd uptake after desorption by HNO 3 was similar to the original uptake. ► The optimal desorbent was 0.1 or 0.01 M acid, being fast, efficient and cheap. - Abstract: Citrus peel biosorbents are efficient in removing heavy metals from wastewater. Heavy metal recovery and sorbent regeneration are important for the financial competitiveness of biosorption with other processes. The desorbing agents HNO 3 , NaNO 3 , Ca(NO 3 ) 2 , EDTA, S, S-EDDS, and Na-Citrate were studied at different concentrations to optimize cadmium elution from orange or grapefruit peels. In most cases, desorption was fast, being over 90% complete within 50 min. However sodium nitrate and 0.001 M nitric acid were less efficient. Several new models for desorption kinetics were developed. While zero-, first- and second-order kinetics are commonly applied for modeling adsorption kinetics, the present study adapts these models to describe desorption kinetics. The proposed models relate to the number of metal-filled binding sites as the rate-determining reactant concentration. A model based on first order kinetics with respect to the remaining metal bound performed best. Cd bound in subsequent adsorption after desorption was similar to the original amount bound for desorption by nitric acid, but considerably lower for calcium nitrate as the desorbent. While complexing agents were effective desorbents, their cost is higher than that

Computer models for kinetic equations of magnetically confined plasmas

International Nuclear Information System (INIS)

Killeen, J.; Kerbel, G.D.; McCoy, M.G.; Mirin, A.A.; Horowitz, E.J.; Shumaker, D.E.

1987-01-01

This paper presents four working computer models developed by the computational physics group of the National Magnetic Fusion Energy Computer Center. All of the models employ a kinetic description of plasma species. Three of the models are collisional, i.e., they include the solution of the Fokker-Planck equation in velocity space. The fourth model is collisionless and treats the plasma ions by a fully three-dimensional particle-in-cell method

Modelling of individual subject ozone exposure response kinetics.

Science.gov (United States)

Schelegle, Edward S; Adams, William C; Walby, William F; Marion, M Susan

2012-06-01

A better understanding of individual subject ozone (O(3)) exposure response kinetics will provide insight into how to improve models used in the risk assessment of ambient ozone exposure. To develop a simple two compartment exposure-response model that describes individual subject decrements in forced expiratory volume in one second (FEV(1)) induced by the acute inhalation of O(3) lasting up to 8 h. FEV(1) measurements of 220 subjects who participated in 14 previously completed studies were fit to the model using both particle swarm and nonlinear least squares optimization techniques to identify three subject-specific coefficients producing minimum "global" and local errors, respectively. Observed and predicted decrements in FEV(1) of the 220 subjects were used for validation of the model. Further validation was provided by comparing the observed O(3)-induced FEV(1) decrements in an additional eight studies with predicted values obtained using model coefficients estimated from the 220 subjects used in cross validation. Overall the individual subject measured and modeled FEV(1) decrements were highly correlated (mean R(2) of 0.69 ± 0.24). In addition, it was shown that a matrix of individual subject model coefficients can be used to predict the mean and variance of group decrements in FEV(1). This modeling approach provides insight into individual subject O(3) exposure response kinetics and provides a potential starting point for improving the risk assessment of environmental O(3) exposure.

Modeling hepatitis C virus kinetics under therapy using pharmacokinetic and pharmacodynamic information

Energy Technology Data Exchange (ETDEWEB)

Perelson, Alan S [Los Alamos National Laboratory; Shudo, Emi [Los Alamos National Laboratory; Ribeiro, Ruy M [Los Alamos National Laboratory

2008-01-01

Mathematical models have proven helpful in analyzing the virological response to antiviral therapy in hepatitis C virus (HCY) infected subjects. Objective: To summarize the uses and limitations of different models for analyzing HCY kinetic data under pegylated interferon therapy. Methods: We formulate mathematical models and fit them by nonlinear least square regression to patient data in order estimate model parameters. We compare the goodness of fit and parameter values estimated by different models statistically. Results/Conclusion: The best model for parameter estimation depends on the availability and the quality of data as well as the therapy used. We also discuss the mathematical models that will be needed to analyze HCV kinetic data from clinical trials with new antiviral drugs.

Rigor or mortis: best practices for preclinical research in neuroscience.

Science.gov (United States)

Steward, Oswald; Balice-Gordon, Rita

2014-11-05

Numerous recent reports document a lack of reproducibility of preclinical studies, raising concerns about potential lack of rigor. Examples of lack of rigor have been extensively documented and proposals for practices to improve rigor are appearing. Here, we discuss some of the details and implications of previously proposed best practices and consider some new ones, focusing on preclinical studies relevant to human neurological and psychiatric disorders. Copyright © 2014 Elsevier Inc. All rights reserved.

Kinetic modelling and thermodynamic studies on purification of ...

African Journals Online (AJOL)

Adsorbent capacities have been determined by mathematical fitting of equilibrium data using the most common isotherms: Freundlich isotherm and Langmuir isotherm. Several kinetic models have been applied to the process. Thermodynamic parameters: △So, △Ho, △Go and Ea (kJ/mol) have been determined.

comparative analysis of some existing kinetic models with proposed

African Journals Online (AJOL)

IGNATIUS NWIDI

two statistical parameters namely; linear regression coefficient of correlation (R2) and ... Keynotes: Heavy metals, Biosorption, Kinetics Models, Comparative analysis, Average Relative Error. 1. ... If the flow rate is low, a simple manual batch.

Thermodynamic modelling and kinetics of hydrogen absorption associated with phase transformations

International Nuclear Information System (INIS)

Gondor, G.; Lexcellent, Ch.

2007-01-01

The intermetallic are used for hydrogen pressure containers in order to avoid leaks in the case of an hybrid container. The hydrogen atoms are absorbed by the intermetallic which act as a hydrogen sponge. This hydrogen absorption must be modelled for the container design. The Pressure-composition isotherms describe the equilibrium. Out of this equilibrium the kinetics are controlled by different processes, without taking into account the phase transformations. The author presents a new model of the p-c isotherms with the hydrogen absorption kinetics. (A.L.B.)

Dynamic Model of Basic Oxygen Steelmaking Process Based on Multizone Reaction Kinetics: Modeling of Decarburization

Science.gov (United States)

Rout, Bapin Kumar; Brooks, Geoffrey; Akbar Rhamdhani, M.; Li, Zushu; Schrama, Frank N. H.; Overbosch, Aart

2018-03-01

In a previous study by the authors (Rout et al. in Metall Mater Trans B 49:537-557, 2018), a dynamic model for the BOF, employing the concept of multizone kinetics was developed. In the current study, the kinetics of decarburization reaction is investigated. The jet impact and slag-metal emulsion zones were identified to be primary zones for carbon oxidation. The dynamic parameters in the rate equation of decarburization such as residence time of metal drops in the emulsion, interfacial area evolution, initial size, and the effects of surface-active oxides have been included in the kinetic rate equation of the metal droplet. A modified mass-transfer coefficient based on the ideal Langmuir adsorption equilibrium has been proposed to take into account the surface blockage effects of SiO2 and P2O5 in slag on the decarburization kinetics of a metal droplet in the emulsion. Further, a size distribution function has been included in the rate equation to evaluate the effect of droplet size on reaction kinetics. The mathematical simulation indicates that decarburization of the droplet in the emulsion is a strong function of the initial size and residence time. A modified droplet generation rate proposed previously by the authors has been used to estimate the total decarburization rate by slag-metal emulsion. The model's prediction shows that about 76 pct of total carbon is removed by reactions in the emulsion, and the remaining is removed by reactions at the jet impact zone. The predicted bath carbon by the model has been found to be in good agreement with the industrially measured data.

Dynamic Model of Basic Oxygen Steelmaking Process Based on Multizone Reaction Kinetics: Modeling of Decarburization

Science.gov (United States)

Rout, Bapin Kumar; Brooks, Geoffrey; Akbar Rhamdhani, M.; Li, Zushu; Schrama, Frank N. H.; Overbosch, Aart

2018-06-01

In a previous study by the authors (Rout et al. in Metall Mater Trans B 49:537-557, 2018), a dynamic model for the BOF, employing the concept of multizone kinetics was developed. In the current study, the kinetics of decarburization reaction is investigated. The jet impact and slag-metal emulsion zones were identified to be primary zones for carbon oxidation. The dynamic parameters in the rate equation of decarburization such as residence time of metal drops in the emulsion, interfacial area evolution, initial size, and the effects of surface-active oxides have been included in the kinetic rate equation of the metal droplet. A modified mass-transfer coefficient based on the ideal Langmuir adsorption equilibrium has been proposed to take into account the surface blockage effects of SiO2 and P2O5 in slag on the decarburization kinetics of a metal droplet in the emulsion. Further, a size distribution function has been included in the rate equation to evaluate the effect of droplet size on reaction kinetics. The mathematical simulation indicates that decarburization of the droplet in the emulsion is a strong function of the initial size and residence time. A modified droplet generation rate proposed previously by the authors has been used to estimate the total decarburization rate by slag-metal emulsion. The model's prediction shows that about 76 pct of total carbon is removed by reactions in the emulsion, and the remaining is removed by reactions at the jet impact zone. The predicted bath carbon by the model has been found to be in good agreement with the industrially measured data.

Thermodynamically consistent model calibration in chemical kinetics

Directory of Open Access Journals (Sweden)

Goutsias John

2011-05-01

Full Text Available Abstract Background The dynamics of biochemical reaction systems are constrained by the fundamental laws of thermodynamics, which impose well-defined relationships among the reaction rate constants characterizing these systems. Constructing biochemical reaction systems from experimental observations often leads to parameter values that do not satisfy the necessary thermodynamic constraints. This can result in models that are not physically realizable and may lead to inaccurate, or even erroneous, descriptions of cellular function. Results We introduce a thermodynamically consistent model calibration (TCMC method that can be effectively used to provide thermodynamically feasible values for the parameters of an open biochemical reaction system. The proposed method formulates the model calibration problem as a constrained optimization problem that takes thermodynamic constraints (and, if desired, additional non-thermodynamic constraints into account. By calculating thermodynamically feasible values for the kinetic parameters of a well-known model of the EGF/ERK signaling cascade, we demonstrate the qualitative and quantitative significance of imposing thermodynamic constraints on these parameters and the effectiveness of our method for accomplishing this important task. MATLAB software, using the Systems Biology Toolbox 2.1, can be accessed from http://www.cis.jhu.edu/~goutsias/CSS lab/software.html. An SBML file containing the thermodynamically feasible EGF/ERK signaling cascade model can be found in the BioModels database. Conclusions TCMC is a simple and flexible method for obtaining physically plausible values for the kinetic parameters of open biochemical reaction systems. It can be effectively used to recalculate a thermodynamically consistent set of parameter values for existing thermodynamically infeasible biochemical reaction models of cellular function as well as to estimate thermodynamically feasible values for the parameters of new

Kinetic modelling of radiochemical ageing of ethylene-propylene copolymers

International Nuclear Information System (INIS)

Colin, Xavier; Richaud, Emmanuel; Verdu, Jacques; Monchy-Leroy, Carole

2010-01-01

A non-empirical kinetic model has been built for describing the general trends of radiooxidation kinetics of ethylene-propylene copolymers (EPR) at low γ dose rate and low temperature. It is derived from a radical chain oxidation mechanism composed of 30 elementary reactions: 19 relative to oxidation of methylene and methyne units plus 11 relative to their eventual cooxidation. The validity of this model has been already checked successfully elsewhere for one homopolymer: polyethylene (PE) (; ). In the present study, it is now checked for polypropylene (PP) and a series of three EPR differing essentially by their mole fraction of ethylene (37%, 73% and 86%) and their crystallinity degree (0%, 5% and 26%). Predicted values of radiation-chemical yields are in good agreement with experimental ones published in the last half past century.

The quasi-invariant limit for a kinetic model of sociological collective behavior

OpenAIRE

Boudin , Laurent; Salvarani , Francesco

2009-01-01

International audience; The paper is devoted to the study of the asymptotic behaviour of a kinetic model proposed to forecast the phenomenon of opinion formation, with both effect of self-thinking and compromise between individuals. By supposing that the effects of self-thinking and compromise are very weak, we deduce, asymptotically, some simpler models who lose the kinetic structure. We explicitly characterize the asymptotic state of the limiting equation and study the speed of convergence ...

Kinetic Modeling of a Silicon Refining Process in a Moist Hydrogen Atmosphere

Science.gov (United States)

Chen, Zhiyuan; Morita, Kazuki

2018-06-01

We developed a kinetic model that considers both silicon loss and boron removal in a metallurgical grade silicon refining process. This model was based on the hypotheses of reversible reactions. The reaction rate coefficient kept the same form but error of terminal boron concentration could be introduced when relating irreversible reactions. Experimental data from published studies were used to develop a model that fit the existing data. At 1500 °C, our kinetic analysis suggested that refining silicon in a moist hydrogen atmosphere generates several primary volatile species, including SiO, SiH, HBO, and HBO2. Using the experimental data and the kinetic analysis of volatile species, we developed a model that predicts a linear relationship between the reaction rate coefficient k and both the quadratic function of p(H2O) and the square root of p(H2). Moreover, the model predicted the partial pressure values for the predominant volatile species and the prediction was confirmed by the thermodynamic calculations, indicating the reliability of the model. We believe this model provides a foundation for designing a silicon refining process with a fast boron removal rate and low silicon loss.

Mathematical Modeling of Conversion Kinetics during Vitrification of Nuclear Waste

International Nuclear Information System (INIS)

Pokorny, Richard; Pierce, David A.; Chun, Jae Hun; Hrma, Pavel

2012-01-01

The last part of the high-level waste (HLW) glass melter that has not yet been fully understood, not to mention mathematically modeled, is the cold cap. Cold cap is a layer of dry melter feed, a mixture of the HLW with glass forming and modifying additives. It floats on the pool of molten glass from which it receives the heat necessary for melting. Mathematical modeling of the cold cap solves differential equations that express the mass and energy balances for the feed-to-glass conversion within the cold cap. The feed-to-glass conversion consists of multiple chemical reactions and phase transitions. Reaction enthalpies and mass losses to gases evolved provide an important input for the cold cap modeling. In this study, we measured the kinetics of cold cap reactions using the non-isothermal thermo-gravimetric analysis (TGA) and differential scanning calorimetry (DSC). These thermoanalytical techniques show multiple overlapping peaks, necessitating the development of a deconvolution method for the determination of the kinetics of major reactions needed for cold cap modeling. Assuming that the cold cap reactions are independent, we expressed the overall rate as a sum of rates of individual reactions that we treat as Arrheniustype processes with a power-law based kinetics. Accordingly, we fitted to experimental data the following equation: dx/dT=1/Φ N Σ 1 w i A i (1-x i ) ni exp(-B i /T) (1) where x is the fraction of material reacted, T is temperature, Φ is the heating rate, wi the weight of the i th reaction (the fraction of the total mass loss caused by the i th reaction), Ai is the i th reaction pre-exponential factor, B i is the i th reaction activation energy, and n i is the i th reaction (apparent) reaction order. Because HLW melter feeds contain a large number of constituents, such as oxides, acids, hydroxides, oxyhydrates, and ionic salts, the number of cold cap reactions is very large indeed. For example, hydroxides, oxyhydrates, boric acid, and various

Implications of imprecision in kinetic rate data for photochemical model calculations

Energy Technology Data Exchange (ETDEWEB)

Stewart, R.W.; Thompson, A.M. [National Aeronautics and Space Administration, Greenbelt, MD (United States). Goddard Space Flight Center

1997-12-31

Evaluation of uncertainties in photochemical model calculations is of great importance to scientists performing assessment modeling. A major source of uncertainty is the measurement imprecision inherent in photochemical reaction rate data that modelers rely on. A rigorous method of evaluating the impact of data imprecision on computational uncertainty is the study of error propagation using Monte Carlo techniques. There are two problems with the current implementation of the Monte Carlo method. First, there is no satisfactory way of accounting for the variation of imprecision with temperature in 1, 2, or 3D models; second, due to its computational expense, it is impractical in 3D model studies. These difficulties are discussed. (author) 4 refs.

Implications of imprecision in kinetic rate data for photochemical model calculations

Energy Technology Data Exchange (ETDEWEB)

Stewart, R W; Thompson, A M [National Aeronautics and Space Administration, Greenbelt, MD (United States). Goddard Space Flight Center

1998-12-31

Evaluation of uncertainties in photochemical model calculations is of great importance to scientists performing assessment modeling. A major source of uncertainty is the measurement imprecision inherent in photochemical reaction rate data that modelers rely on. A rigorous method of evaluating the impact of data imprecision on computational uncertainty is the study of error propagation using Monte Carlo techniques. There are two problems with the current implementation of the Monte Carlo method. First, there is no satisfactory way of accounting for the variation of imprecision with temperature in 1, 2, or 3D models; second, due to its computational expense, it is impractical in 3D model studies. These difficulties are discussed. (author) 4 refs.

Classical Michaelis-Menten and system theory approach to modeling metabolite formation kinetics.

Science.gov (United States)

Popović, Jovan

2004-01-01

When single doses of drug are administered and kinetics are linear, techniques, which are based on the compartment approach and the linear system theory approach, in modeling the formation of the metabolite from the parent drug are proposed. Unlike the purpose-specific compartment approach, the methodical, conceptual and computational uniformity in modeling various linear biomedical systems is the dominant characteristic of the linear system approach technology. Saturation of the metabolic reaction results in nonlinear kinetics according to the Michaelis-Menten equation. The two compartment open model with Michaelis-Menten elimination kinetics is theorethicaly basic when single doses of drug are administered. To simulate data or to fit real data using this model, one must resort to numerical integration. A biomathematical model for multiple dosage regimen calculations of nonlinear metabolic systems in steady-state and a working example with phenytoin are presented. High correlation between phenytoin steady-state serum levels calculated from individual Km and Vmax values in the 15 adult epileptic outpatients and the observed levels at the third adjustment of phenytoin daily dose (r=0.961, p<0.01) were found.

RIGOROUS PHOTOGRAMMETRIC PROCESSING OF CHANG'E-1 AND CHANG'E-2 STEREO IMAGERY FOR LUNAR TOPOGRAPHIC MAPPING

OpenAIRE

K. Di; Y. Liu; B. Liu; M. Peng

2012-01-01

Chang'E-1(CE-1) and Chang'E-2(CE-2) are the two lunar orbiters of China's lunar exploration program. Topographic mapping using CE-1 and CE-2 images is of great importance for scientific research as well as for preparation of landing and surface operation of Chang'E-3 lunar rover. In this research, we developed rigorous sensor models of CE-1 and CE-2 CCD cameras based on push-broom imaging principle with interior and exterior orientation parameters. Based on the rigorous sensor model, the 3D c...

Transperitoneal transport of creatinine. A comparison of kinetic models

DEFF Research Database (Denmark)

Fugleberg, S; Graff, J; Joffe, P

1994-01-01

Six kinetic models of transperitoneal creatinine transport were formulated and validated on the basis of experimental results obtained from 23 non-diabetic patients undergoing peritoneal dialysis. The models were designed to elucidate the presence or absence of diffusive, non-lymphatic convective...... including all three forms of transport is superior to other models. We conclude that the best model of transperitoneal creatinine transport includes diffusion, non-lymphatic convective transport and lymphatic convective transport....

Development, validation and application of multi-point kinetics model in RELAP5 for analysis of asymmetric nuclear transients

Energy Technology Data Exchange (ETDEWEB)

Pradhan, Santosh K., E-mail: santosh@aerb.gov.in [Nuclear Safety Analysis Division, Atomic Energy Regulatory Board, Mumbai 400094 (India); Obaidurrahman, K. [Nuclear Safety Analysis Division, Atomic Energy Regulatory Board, Mumbai 400094 (India); Iyer, Kannan N. [Department of Mechanical Engineering, IIT Bombay, Mumbai 400076 (India); Gaikwad, Avinash J. [Nuclear Safety Analysis Division, Atomic Energy Regulatory Board, Mumbai 400094 (India)

2016-04-15

Highlights: • A multi-point kinetics model is developed for RELAP5 system thermal hydraulics code. • Model is validated against extensive 3D kinetics code. • RELAP5 multi-point kinetics formulation is used to investigate critical break for LOCA in PHWR. - Abstract: Point kinetics approach in system code RELAP5 limits its use for many of the reactivity induced transients, which involve asymmetric core behaviour. Development of fully coupled 3D core kinetics code with system thermal-hydraulics is the ultimate requirement in this regard; however coupling and validation of 3D kinetics module with system code is cumbersome and it also requires access to source code. An intermediate approach with multi-point kinetics is appropriate and relatively easy to implement for analysis of several asymmetric transients for large cores. Multi-point kinetics formulation is based on dividing the entire core into several regions and solving ODEs describing kinetics in each region. These regions are interconnected by spatial coupling coefficients which are estimated from diffusion theory approximation. This model offers an advantage that associated ordinary differential equations (ODEs) governing multi-point kinetics formulation can be solved using numerical methods to the desired level of accuracy and thus allows formulation based on user defined control variables, i.e., without disturbing the source code and hence also avoiding associated coupling issues. Euler's method has been used in the present formulation to solve several coupled ODEs internally at each time step. The results have been verified against inbuilt point-kinetics models of RELAP5 and validated against 3D kinetics code TRIKIN. The model was used to identify the critical break in RIH of a typical large PHWR core. The neutronic asymmetry produced in the core due to the system induced transient was effectively handled by the multi-point kinetics model overcoming the limitation of in-built point kinetics model

Production of furfural from palm oil empty fruit bunches: kinetic model comparation

Science.gov (United States)

Panjaitan, J. R. H.; Monica, S.; Gozan, M.

2017-05-01

Furfural is a chemical compound that can be applied to pharmaceuticals, cosmetics, resins and cleaning compound which can be produced by acid hydrolysis of biomass. Indonesia’s demand for furfural in 2010 reached 790 tons that still imported mostly 72% from China. In this study, reaction kinetic models of furfural production from oil palm empty fruit bunches with submitting acid catalyst at the beginning of the experiment will be determine. Kinetic data will be obtained from hydrolysis of empty oil palm bunches using sulfuric acid catalyst 3% at temperature 170°C, 180°C and 190°C for 20 minutes. From this study, the kinetic model to describe the production of furfural is the kinetic model where generally hydrolysis reaction with an acid catalyst in hemicellulose and furfural will produce the same decomposition product which is formic acid with different reaction pathways. The activation energy obtained for the formation of furfural, the formation of decomposition products from furfural and the formation of decomposition products from hemicellulose is 8.240 kJ/mol, 19.912 kJ/mol and -39.267 kJ / mol.

Rigorous Integration of Non-Linear Ordinary Differential Equations in Chebyshev Basis

Czech Academy of Sciences Publication Activity Database

Dzetkulič, Tomáš

2015-01-01

Roč. 69, č. 1 (2015), s. 183-205 ISSN 1017-1398 R&D Projects: GA MŠk OC10048; GA ČR GD201/09/H057 Institutional research plan: CEZ:AV0Z10300504 Keywords : Initial value problem * Rigorous integration * Taylor model * Chebyshev basis Subject RIV: IN - Informatics, Computer Science Impact factor: 1.366, year: 2015

Kinetic electron model for plasma thruster plumes

Science.gov (United States)

Merino, Mario; Mauriño, Javier; Ahedo, Eduardo

2018-03-01

A paraxial model of an unmagnetized, collisionless plasma plume expanding into vacuum is presented. Electrons are treated kinetically, relying on the adiabatic invariance of their radial action integral for the integration of Vlasov's equation, whereas ions are treated as a cold species. The quasi-2D plasma density, self-consistent electric potential, and electron pressure, temperature, and heat fluxes are analyzed. In particular, the model yields the collisionless cooling of electrons, which differs from the Boltzmann relation and the simple polytropic laws usually employed in fluid and hybrid PIC/fluid plume codes.

Empiric model for mean generation time adjustment factor for classic point kinetics equations

Energy Technology Data Exchange (ETDEWEB)

Goes, David A.B.V. de; Martinez, Aquilino S.; Goncalves, Alessandro da C., E-mail: david.goes@poli.ufrj.br, E-mail: aquilino@lmp.ufrj.br, E-mail: alessandro@con.ufrj.br [Coordenacao de Pos-Graduacao e Pesquisa de Engenharia (COPPE/UFRJ), Rio de Janeiro, RJ (Brazil). Departamento de Engenharia Nuclear

2017-11-01

Point reactor kinetics equations are the easiest way to observe the neutron production time behavior in a nuclear reactor. These equations are derived from the neutron transport equation using an approximation called Fick's law leading to a set of first order differential equations. The main objective of this study is to review classic point kinetics equation in order to approximate its results to the case when it is considered the time variation of the neutron currents. The computational modeling used for the calculations is based on the finite difference method. The results obtained with this model are compared with the reference model and then it is determined an empirical adjustment factor that modifies the point reactor kinetics equation to the real scenario. (author)

Empiric model for mean generation time adjustment factor for classic point kinetics equations

International Nuclear Information System (INIS)

Goes, David A.B.V. de; Martinez, Aquilino S.; Goncalves, Alessandro da C.

2017-01-01

Point reactor kinetics equations are the easiest way to observe the neutron production time behavior in a nuclear reactor. These equations are derived from the neutron transport equation using an approximation called Fick's law leading to a set of first order differential equations. The main objective of this study is to review classic point kinetics equation in order to approximate its results to the case when it is considered the time variation of the neutron currents. The computational modeling used for the calculations is based on the finite difference method. The results obtained with this model are compared with the reference model and then it is determined an empirical adjustment factor that modifies the point reactor kinetics equation to the real scenario. (author)

Enzymatic Synthesis of Ampicillin: Nonlinear Modeling, Kinetics Estimation, and Adaptive Control

Directory of Open Access Journals (Sweden)

Monica Roman

2012-01-01

Full Text Available Nowadays, the use of advanced control strategies in biotechnology is quite low. A main reason is the lack of quality of the data, and the fact that more sophisticated control strategies must be based on a model of the dynamics of bioprocesses. The nonlinearity of the bioprocesses and the absence of cheap and reliable instrumentation require an enhanced modeling effort and identification strategies for the kinetics. The present work approaches modeling and control strategies for the enzymatic synthesis of ampicillin that is carried out inside a fed-batch bioreactor. First, a nonlinear dynamical model of this bioprocess is obtained by using a novel modeling procedure for biotechnology: the bond graph methodology. Second, a high gain observer is designed for the estimation of the imprecisely known kinetics of the synthesis process. Third, by combining an exact linearizing control law with the on-line estimation kinetics algorithm, a nonlinear adaptive control law is designed. The case study discussed shows that a nonlinear feedback control strategy applied to the ampicillin synthesis bioprocess can cope with disturbances, noisy measurements, and parametric uncertainties. Numerical simulations performed with MATLAB environment are included in order to test the behavior and the performances of the proposed estimation and control strategies.

Statistical mechanics rigorous results

CERN Document Server

Ruelle, David

1999-01-01

This classic book marks the beginning of an era of vigorous mathematical progress in equilibrium statistical mechanics. Its treatment of the infinite system limit has not been superseded, and the discussion of thermodynamic functions and states remains basic for more recent work. The conceptual foundation provided by the Rigorous Results remains invaluable for the study of the spectacular developments of statistical mechanics in the second half of the 20th century.

Stoichio-Kinetic Modeling of Fenton Chemistry in a Meat-Mimetic Aqueous-Phase Medium.

Science.gov (United States)

Oueslati, Khaled; Promeyrat, Aurélie; Gatellier, Philippe; Daudin, Jean-Dominique; Kondjoyan, Alain

2018-05-31

Fenton reaction kinetics, which involved an Fe(II)/Fe(III) oxidative redox cycle, were studied in a liquid medium that mimics meat composition. Muscle antioxidants (enzymes, peptides, and vitamins) were added one by one in the medium to determine their respective effects on the formation of superoxide and hydroxyl radicals. A stoichio-kinetic mathematical model was used to predict the formation of these radicals under different iron and H 2 O 2 concentrations and temperature conditions. The difference between experimental and predicted results was mainly due to iron reactivity, which had to be taken into account in the model, and to uncertainties on some of the rate constant values introduced in the model. This stoichio-kinetic model will be useful to predict oxidation during meat processes, providing it can be completed to take into account the presence of myoglobin in the muscle.

Kinetic modeling studies of SOA formation from α-pinene ozonolysis

Science.gov (United States)

Gatzsche, Kathrin; Iinuma, Yoshiteru; Tilgner, Andreas; Mutzel, Anke; Berndt, Torsten; Wolke, Ralf

2017-11-01

This paper describes the implementation of a kinetic gas-particle partitioning approach used for the simulation of secondary organic aerosol (SOA) formation within the SPectral Aerosol Cloud Chemistry Interaction Model (SPACCIM). The kinetic partitioning considers the diffusion of organic compounds into aerosol particles and the subsequent chemical reactions in the particle phase. The basic kinetic partitioning approach is modified by the implementation of chemical backward reaction of the solute within the particle phase as well as a composition-dependent particle-phase bulk diffusion coefficient. The adapted gas-phase chemistry mechanism for α-pinene oxidation has been updated due to the recent findings related to the formation of highly oxidized multifunctional organic compounds (HOMs). Experimental results from a LEAK (Leipziger Aerosolkammer) chamber study for α-pinene ozonolysis were compared with the model results describing this reaction system.The performed model studies reveal that the particle-phase bulk diffusion coefficient and the particle-phase reactivity are key parameters for SOA formation. Using the same particle-phase reactivity for both cases, we find that liquid particles with higher particle-phase bulk diffusion coefficients have 310 times more organic material formed in the particle phase compared to higher viscous semi-solid particles with lower particle-phase bulk diffusion coefficients. The model results demonstrate that, even with a moderate particle-phase reactivity, about 61 % of the modeled organic mass consists of reaction products that are formed in the liquid particles. This finding emphasizes the potential role of SOA processing. Moreover, the initial organic aerosol mass concentration and the particle radius are of minor importance for the process of SOA formation in liquid particles. A sensitivity study shows that a 22-fold increase in particle size merely leads to a SOA increase of less than 10 %.Due to two additional

Kinetic modeling of Nernst effect in magnetized hohlraums

OpenAIRE

Joglekar, A. S.; Ridgers, Christopher Paul; Kingham, R J; Thomas, A. G. R.

2016-01-01

We present nanosecond time-scale Vlasov-Fokker-Planck-Maxwell modeling of magnetized plasma transport and dynamics in a hohlraum with an applied external magnetic field, under conditions similar to recent experiments. Self-consistent modeling of the kinetic electron momentum equation allows for a complete treatment of the heat flow equation and Ohm's law, including Nernst advection of magnetic fields. In addition to showing the prevalence of nonlocal behavior, we demonstrate that effects such...

High and low rigor temperature effects on sheep meat tenderness and ageing.

Science.gov (United States)

Devine, Carrick E; Payne, Steven R; Peachey, Bridget M; Lowe, Timothy E; Ingram, John R; Cook, Christian J

2002-02-01

Immediately after electrical stimulation, the paired m. longissimus thoracis et lumborum (LT) of 40 sheep were boned out and wrapped tightly with a polyethylene cling film. One of the paired LT's was chilled in 15°C air to reach a rigor mortis (rigor) temperature of 18°C and the other side was placed in a water bath at 35°C and achieved rigor at this temperature. Wrapping reduced rigor shortening and mimicked meat left on the carcass. After rigor, the meat was aged at 15°C for 0, 8, 26 and 72 h and then frozen. The frozen meat was cooked to 75°C in an 85°C water bath and shear force values obtained from a 1×1 cm cross-section. The shear force values of meat for 18 and 35°C rigor were similar at zero ageing, but as ageing progressed, the 18 rigor meat aged faster and became more tender than meat that went into rigor at 35°C (Prigor at each ageing time were significantly different (Prigor were still significantly greater. Thus the toughness of 35°C meat was not a consequence of muscle shortening and appears to be due to both a faster rate of tenderisation and the meat tenderising to a greater extent at the lower temperature. The cook loss at 35°C rigor (30.5%) was greater than that at 18°C rigor (28.4%) (P<0.01) and the colour Hunter L values were higher at 35°C (P<0.01) compared with 18°C, but there were no significant differences in a or b values.

Rigorous results on measuring the quark charge below color threshold

International Nuclear Information System (INIS)

Lipkin, H.J.

1979-01-01

Rigorous theorems are presented showing that contributions from a color nonsinglet component of the current to matrix elements of a second order electromagnetic transition are suppressed by factors inversely proportional to the energy of the color threshold. Parton models which obtain matrix elements proportional to the color average of the square of the quark charge are shown to neglect terms of the same order of magnitude as terms kept. (author)

A kinetic model for the stability of spent fuel matrix under oxic conditions

International Nuclear Information System (INIS)

Bruno, J.; Cera, E.; Duro, L.; Eriksen, T.E.

1996-01-01

A kinetic model for the UO 2 -spent fuel dissolution has been developed by integrating all the fundamental and experimental evidence about the redox buffer capacity of the UO 2 matrix itself within the methodological framework of heterogeneous redox reactions and dissolution kinetics. The purpose of the model is to define the geochemical stability of the spent fuel matrix and its resistance to internal and external disturbances. The model has been built in basis the reductive capacity (RDC) of the spent fuel/water system. A sensitivity analysis has been performed in order to identify the main parameters that affect the RDC of the system, the oxidant consumption and the radionuclide release. The number of surface co-ordination sites, the surface area to volume ratio, the kinetics of oxidants generation by radiolysis and the kinetics of oxidative dissolution of UO 2 , have been found to be the main parameters that can affect the reductive capacity of the spent fuel matrix. The model has been checked against some selected UO 2 and spent fuel dissolution data, performed under oxidizing conditions. The results are quite encouraging. (orig.)

Kinetic study of the dehydration reaction of lithium sulfate monohydrate crystals using microscopy and modeling

Energy Technology Data Exchange (ETDEWEB)

Lan, Shuiquan [Department of Mechanical Engineering, Eindhoven University of Technology, Den Dolech 2, 5612AZ Eindhoven (Netherlands); Zondag, Herbert [Department of Mechanical Engineering, Eindhoven University of Technology, Den Dolech 2, 5612AZ Eindhoven (Netherlands); Energy research Center of the Netherlands – ECN, P.O. Box 1, 1755ZG Petten (Netherlands); Steenhoven, Anton van [Department of Mechanical Engineering, Eindhoven University of Technology, Den Dolech 2, 5612AZ Eindhoven (Netherlands); Rindt, Camilo, E-mail: c.c.m.rindt@tue.nl [Department of Mechanical Engineering, Eindhoven University of Technology, Den Dolech 2, 5612AZ Eindhoven (Netherlands)

2015-12-10

Highlights: • Kinetics of Li{sub 2}SO{sub 4}·H{sub 2}O single crystals were modeled based on elementary processes. • Kinetics of nucleation and nuclei growth were studied by using optical microscopy. • A novel experiment was designed to visualize the reaction front into crystal bulk. • Fractional conversion was calculated and compared with TGA-experiments. - Abstract: Simulation of gas–solid reactions occurring in industrial processes requires a robust kinetic model to be applicable in a wide range of complicated reaction conditions. However, in literature it is often seen that even the same reaction under specific controlled conditions is interpreted with different kinetic models. In the present work, a phenomenological model based on nucleation and nuclei growth processes is presented to study the kinetics of the dehydration reaction of lithium sulfate monohydrate single crystals. The two elementary processes of the reaction, nucleation and nuclei growth, are characterized and quantified as a function of temperature by using optical microscopy experiments. The in-situ measured characteristics of the dehydration reaction provided confirmatory evidence that the rate of nucleation obeys an exponential law and the rate of nuclei growth is approximately constant. With knowledge acquired from the optical observations as inputs of the kinetic model, the fractional conversion of the dehydration reaction was calculated and compared with experimental results from thermogravimetric analysis (TGA). A satisfactory comparison was found both in isothermal and non-isothermal conditions. It is demonstrated that this knowledge-based model has a great potential to represent the gas–solid reaction kinetics in a wide range of process conditions regarding temperature, pressure and particle geometry.

An experimental and kinetic modeling study of glycerol pyrolysis

International Nuclear Information System (INIS)

Fantozzi, F.; Frassoldati, A.; Bartocci, P.; Cinti, G.; Quagliarini, F.; Bidini, G.; Ranzi, E.M.

2016-01-01

Highlights: • Glycerol pyrolysis can produce about 44–48%v hydrogen at 750–800 °C. • A simplified 452 reactions kinetic model of glycerol pyrolysis has been developed. • The model has good agreement with experimental data. • Non condensable gas yields can reach 70%. - Abstract: Pyrolysis of glycerol, a by-product of the biodiesel industry, is an important potential source of hydrogen. The obtained high calorific value gas can be used either as a fuel for combined heat and power (CHP) generation or as a transportation fuel (for example hydrogen to be used in fuel cells). Optimal process conditions can improve glycerol pyrolysis by increasing gas yield and hydrogen concentration. A detailed kinetic mechanism of glycerol pyrolysis, which involves 137 species and more than 4500 reactions, was drastically simplified and reduced to a new skeletal kinetic scheme of 44 species, involved in 452 reactions. An experimental campaign with a batch pyrolysis reactor was properly designed to further validate the original and the skeletal mechanisms. The comparisons between model predictions and experimental data strongly suggest the presence of a catalytic process promoting steam reforming of methane. High pyrolysis temperatures (750–800 °C) improve process performances and non-condensable gas yields of 70%w can be achieved. Hydrogen mole fraction in pyrolysis gas is about 44–48%v. The skeletal mechanism developed can be easily used in Computational Fluid Dynamic software, reducing the simulation time.

Measurement and modeling of diffusion kinetics of a lipophilic molecule across rabbit cornea.

Science.gov (United States)

Gupta, Chhavi; Chauhan, Anuj; Mutharasan, Raj; Srinivas, Sangly P

2010-04-01

To develop a kinetic model for representing the diffusion and partitioning of Rhodamine B (RhB), a fluorescent lipophilic molecule, across the cornea for gaining insights into pharmacokinetics of topical drugs to the eye. Rabbit corneas mounted underneath a custom-built scanning microfluorometer were perfused with Ringers on both sides of the tissue. After a step change in RhB on the tear side, transients of trans-corneal fluorescence of RhB were measured at a depth resolution approximately 8 microm. RhB distribution exhibited discontinuities at the interface between epithelium and stroma, and between stroma and endothelium. In each of the layers, fluorescence was non-uniform. Fluorescence was elevated in the epithelium and endothelium relative to the stroma. Modeling of RhB transport by diffusion in each layer and stipulation of partitioning of RhB at the cellular interfaces were required to account for trans-corneal penetration kinetics of RhB. The model parameters, estimated using the unsteady state trans-corneal RhB profiles, were found to be sensitive, and the model predicted the experimental profiles accurately. Conventional pharmacokinetic models that depict cornea as a single compartment do not predict the depth-dependent kinetics of RhB penetration. The proposed model incorporates realistic transport mechanisms and thereby highlights the influence of physicochemical properties of drugs on trans-corneal kinetics.

A Study of the Optimal Model of the Flotation Kinetics of Copper Slag from Copper Mine BOR

Science.gov (United States)

Stanojlović, Rodoljub D.; Sokolović, Jovica M.

2014-10-01

In this study the effect of mixtures of copper slag and flotation tailings from copper mine Bor, Serbia on the flotation results of copper recovery and flotation kinetics parameters in a batch flotation cell has been investigated. By simultaneous adding old flotation tailings in the ball mill at the rate of 9%, it is possible to increase copper recovery for about 20%. These results are compared with obtained copper recovery of pure copper slag. The results of batch flotation test were fitted by MatLab software for modeling the first-order flotation kinetics in order to determine kinetics parameters and define an optimal model of the flotation kinetics. Six kinetic models are tested on the batch flotation copper recovery against flotation time. All models showed good correlation, however the modified Kelsall model provided the best fit.

Estimation of the breaking of rigor mortis by myotonometry.

Science.gov (United States)

Vain, A; Kauppila, R; Vuori, E

1996-05-31

Myotonometry was used to detect breaking of rigor mortis. The myotonometer is a new instrument which measures the decaying oscillations of a muscle after a brief mechanical impact. The method gives two numerical parameters for rigor mortis, namely the period and decrement of the oscillations, both of which depend on the time period elapsed after death. In the case of breaking the rigor mortis by muscle lengthening, both the oscillation period and decrement decreased, whereas, shortening the muscle caused the opposite changes. Fourteen h after breaking the stiffness characteristics of the right and left m. biceps brachii, or oscillation periods, were assimilated. However, the values for decrement of the muscle, reflecting the dissipation of mechanical energy, maintained their differences.

Kinetics model for lutate dosimetry

International Nuclear Information System (INIS)

Lima, M.F.; Mesquita, C.H.

2013-01-01

The use of compartmental analysis to predict the behavior of drugs in the organism is considered the better option among numerous methods employed in pharmacodynamics. A six compartments model was developed to determinate the kinetic constants of 177Lu-DOTATATO biodistribution using data from one published study with 67 patients treated by PRRT (Peptide receptor radionuclide therapy) and followed by CT during 68,25 hours. The compartmental analysis was made using the software AnaComp®. The influence of the time pos-injection over the dose assessment was studied taking into account the renal excretion management by aminoacid coinfusion, whose direct effects persist in the first day. The biodistribution curve was split in five sectors: 0-0.25h; 0-3.25h; 3.25-24.25h; 24.25-68.25h and 3.25-68.25h. After the examination of that influence, the study was concentrated in separate the biodistribution curve in two phases. Phase 1: governed by uptake from the blood, considering the time pos-injection until 3.25h and phase 2: governed by renal excretion, considering the time pos-injection from 3.25h to 68.25h. The model considered the organs and tissues superposition in the CT image acquisition by sampling parameters as the contribution of the the activity concentration in blood and relation between the sizes of the whole body and measured organs. The kinetic constants obtained from each phase (1 and 2) were used in dose assessment to patients in 26 organs and tissues described by MIRD. Dosimetry results were in agreement with the available results from literature, restrict to whole body, kidneys, bone marrow, spleen and liver. The advantage of the proposed model is the compartmental method quickness and power to estimate dose in organs and tissues, including tumor that, in the most part, were not discriminate by voxels of phantoms built using CT images. (author)

Kinetics model for lutate dosimetry

Energy Technology Data Exchange (ETDEWEB)

Lima, M.F.; Mesquita, C.H., E-mail: mflima@ipen.br, E-mail: chmesqui@ipen.br [Instituto de Pesquisas Energeticas (IPEN/CNEN-SP), Sao Paulo, SP (Brazil)

2013-11-01

The use of compartmental analysis to predict the behavior of drugs in the organism is considered the better option among numerous methods employed in pharmacodynamics. A six compartments model was developed to determinate the kinetic constants of 177Lu-DOTATATO biodistribution using data from one published study with 67 patients treated by PRRT (Peptide receptor radionuclide therapy) and followed by CT during 68,25 hours. The compartmental analysis was made using the software AnaComp Registered-Sign . The influence of the time pos-injection over the dose assessment was studied taking into account the renal excretion management by aminoacid coinfusion, whose direct effects persist in the first day. The biodistribution curve was split in five sectors: 0-0.25h; 0-3.25h; 3.25-24.25h; 24.25-68.25h and 3.25-68.25h. After the examination of that influence, the study was concentrated in separate the biodistribution curve in two phases. Phase 1: governed by uptake from the blood, considering the time pos-injection until 3.25h and phase 2: governed by renal excretion, considering the time pos-injection from 3.25h to 68.25h. The model considered the organs and tissues superposition in the CT image acquisition by sampling parameters as the contribution of the the activity concentration in blood and relation between the sizes of the whole body and measured organs. The kinetic constants obtained from each phase (1 and 2) were used in dose assessment to patients in 26 organs and tissues described by MIRD. Dosimetry results were in agreement with the available results from literature, restrict to whole body, kidneys, bone marrow, spleen and liver. The advantage of the proposed model is the compartmental method quickness and power to estimate dose in organs and tissues, including tumor that, in the most part, were not discriminate by voxels of phantoms built using CT images. (author)

RELAP5 kinetics model development for the Advanced Test Reactor

International Nuclear Information System (INIS)

Judd, J.L.; Terry, W.K.

1990-01-01

A point-kinetics model of the Advanced Test Reactor has been developed for the RELAP5 code. Reactivity feedback parameters were calculated by a three-dimensional analysis with the PDQ neutron diffusion code. Analyses of several hypothetical reactivity insertion events by the new model and two earlier models are discussed. 3 refs., 10 figs., 6 tabs

Rigorous solution to Bargmann-Wigner equation for integer spin

CERN Document Server

Huang Shi Zhong; Wu Ning; Zheng Zhi Peng

2002-01-01

A rigorous method is developed to solve the Bargamann-Wigner equation for arbitrary integer spin in coordinate representation in a step by step way. The Bargmann-Wigner equation is first transformed to a form easier to solve, the new equations are then solved rigorously in coordinate representation, and the wave functions in a closed form are thus derived

Kinetic modeling and exploratory numerical simulation of chloroplastic starch degradation

Directory of Open Access Journals (Sweden)

Nag Ambarish

2011-06-01

Full Text Available Abstract Background Higher plants and algae are able to fix atmospheric carbon dioxide through photosynthesis and store this fixed carbon in large quantities as starch, which can be hydrolyzed into sugars serving as feedstock for fermentation to biofuels and precursors. Rational engineering of carbon flow in plant cells requires a greater understanding of how starch breakdown fluxes respond to variations in enzyme concentrations, kinetic parameters, and metabolite concentrations. We have therefore developed and simulated a detailed kinetic ordinary differential equation model of the degradation pathways for starch synthesized in plants and green algae, which to our knowledge is the most complete such model reported to date. Results Simulation with 9 internal metabolites and 8 external metabolites, the concentrations of the latter fixed at reasonable biochemical values, leads to a single reference solution showing β-amylase activity to be the rate-limiting step in carbon flow from starch degradation. Additionally, the response coefficients for stromal glucose to the glucose transporter kcat and KM are substantial, whereas those for cytosolic glucose are not, consistent with a kinetic bottleneck due to transport. Response coefficient norms show stromal maltopentaose and cytosolic glucosylated arabinogalactan to be the most and least globally sensitive metabolites, respectively, and β-amylase kcat and KM for starch to be the kinetic parameters with the largest aggregate effect on metabolite concentrations as a whole. The latter kinetic parameters, together with those for glucose transport, have the greatest effect on stromal glucose, which is a precursor for biofuel synthetic pathways. Exploration of the steady-state solution space with respect to concentrations of 6 external metabolites and 8 dynamic metabolite concentrations show that stromal metabolism is strongly coupled to starch levels, and that transport between compartments serves to

RIGOR MORTIS AND THE INFLUENCE OF CALCIUM AND MAGNESIUM SALTS UPON ITS DEVELOPMENT.

Science.gov (United States)

Meltzer, S J; Auer, J

1908-01-01

Calcium salts hasten and magnesium salts retard the development of rigor mortis, that is, when these salts are administered subcutaneously or intravenously. When injected intra-arterially, concentrated solutions of both kinds of salts cause nearly an immediate onset of a strong stiffness of the muscles which is apparently a contraction, brought on by a stimulation caused by these salts and due to osmosis. This contraction, if strong, passes over without a relaxation into a real rigor. This form of rigor may be classed as work-rigor (Arbeitsstarre). In animals, at least in frogs, with intact cords, the early contraction and the following rigor are stronger than in animals with destroyed cord. If M/8 solutions-nearly equimolecular to "physiological" solutions of sodium chloride-are used, even when injected intra-arterially, calcium salts hasten and magnesium salts retard the onset of rigor. The hastening and retardation in this case as well as in the cases of subcutaneous and intravenous injections, are ion effects and essentially due to the cations, calcium and magnesium. In the rigor hastened by calcium the effects of the extensor muscles mostly prevail; in the rigor following magnesium injection, on the other hand, either the flexor muscles prevail or the muscles become stiff in the original position of the animal at death. There seems to be no difference in the degree of stiffness in the final rigor, only the onset and development of the rigor is hastened in the case of the one salt and retarded in the other. Calcium hastens also the development of heat rigor. No positive facts were obtained with regard to the effect of magnesium upon heat vigor. Calcium also hastens and magnesium retards the onset of rigor in the left ventricle of the heart. No definite data were gathered with regard to the effects of these salts upon the right ventricle.

A feasible kinetic model for the hydrogen oxidation on ruthenium electrodes

International Nuclear Information System (INIS)

Rau, M.S.; Gennero de Chialvo, M.R.; Chialvo, A.C.

2010-01-01

The hydrogen oxidation reaction (hor) was studied on a polycrystalline ruthenium electrode in H 2 SO 4 solution at different rotation rates (ω). The experimental polarization curves recorded on steady state show the existence of a maximum current with a non-linear dependence of the current density on ω 1/2 . On the basis of the Tafel-Heyrovsky-Volmer kinetic mechanism, coupled with a process of inhibition of active sites by the reversible electroadsorption of hydroxyl species, it was possible to appropriately describe the origin of the maximum current. The corresponding set of kinetic parameters was also calculated from the correlation of the experimental results with the proposed kinetic model.

Kinetic modelling of the demineralization of shrimp exoskeleton using citric acid

Directory of Open Access Journals (Sweden)

Alewo Opuada AMEH

2014-11-01

Full Text Available Citric acid was used in the demineralization of shrimp exoskeleton and the kinetics of the demineralization process was studied. Kinetic data was obtained by demineralisation using five acid concentrations (0.1, 0.2, 0.3, 0.4 and 0.5M. The obtained kinetic data were fitted to the shrinking core model for fluid particle reactions. The concentration of calcium was found to decrease with time. For all acid concentrations considered, the best predictive mechanism for the demineralization process was determined to be Ash Layer Diffusion Control Mechanism. This was indicated by the high R2 values obtained (0.965 with 150% excess of citric acid.

Experimental investigations and modeling of devolatilization based on superimposed kinetics of biomass

DEFF Research Database (Denmark)

Trubetskaya, Anna; Jensen, Anker Degn

A non-isothermal one-dimensional model has been developed to describe biomass pyrolysis at fast heating rate (600-104 Ks-1), high temperatures (up to 1500C) and is valid for different biomass particle sizes (< 10 mm). The model was developedto estimate the yields of volatile gas and char. The mod...... the charyield of woody and herbaceous biomass particles using one fixed set of kinetic parameters valid for woody andherbaceous biomass....... relies on the concept applied in fast pyrolysis of cellulose throughthe formation of an intermediate liquid (so called metaplast) which reacts further to char and gas. The kinetics of the fastpyrolysis was described by the Broido-Shafizadeh scheme.The influence of particle size and shape was included...... obtained in the wire mesh and drop tube reactors. Thus, the modelincluding these two parameters provides an acceptable fit of char yield to the experimental data. The present results showedthat the proposed kinetic model for the fast biomass pyrolysis is relatively simple and predicts reasonably accurately...

Modeling Hybridization Kinetics of Gene Probes in a DNA Biochip Using FEMLAB

Science.gov (United States)

Munir, Ahsan; Waseem, Hassan; Williams, Maggie R.; Stedtfeld, Robert D.; Gulari, Erdogan; Tiedje, James M.; Hashsham, Syed A.

2017-01-01

Microfluidic DNA biochips capable of detecting specific DNA sequences are useful in medical diagnostics, drug discovery, food safety monitoring and agriculture. They are used as miniaturized platforms for analysis of nucleic acids-based biomarkers. Binding kinetics between immobilized single stranded DNA on the surface and its complementary strand present in the sample are of interest. To achieve optimal sensitivity with minimum sample size and rapid hybridization, ability to predict the kinetics of hybridization based on the thermodynamic characteristics of the probe is crucial. In this study, a computer aided numerical model for the design and optimization of a flow-through biochip was developed using a finite element technique packaged software tool (FEMLAB; package included in COMSOL Multiphysics) to simulate the transport of DNA through a microfluidic chamber to the reaction surface. The model accounts for fluid flow, convection and diffusion in the channel and on the reaction surface. Concentration, association rate constant, dissociation rate constant, recirculation flow rate, and temperature were key parameters affecting the rate of hybridization. The model predicted the kinetic profile and signal intensities of eighteen 20-mer probes targeting vancomycin resistance genes (VRGs). Predicted signal intensities and hybridization kinetics strongly correlated with experimental data in the biochip (R2 = 0.8131). PMID:28555058

Modeling Hybridization Kinetics of Gene Probes in a DNA Biochip Using FEMLAB

Directory of Open Access Journals (Sweden)

Ahsan Munir

2017-05-01

Full Text Available Microfluidic DNA biochips capable of detecting specific DNA sequences are useful in medical diagnostics, drug discovery, food safety monitoring and agriculture. They are used as miniaturized platforms for analysis of nucleic acids-based biomarkers. Binding kinetics between immobilized single stranded DNA on the surface and its complementary strand present in the sample are of interest. To achieve optimal sensitivity with minimum sample size and rapid hybridization, ability to predict the kinetics of hybridization based on the thermodynamic characteristics of the probe is crucial. In this study, a computer aided numerical model for the design and optimization of a flow-through biochip was developed using a finite element technique packaged software tool (FEMLAB; package included in COMSOL Multiphysics to simulate the transport of DNA through a microfluidic chamber to the reaction surface. The model accounts for fluid flow, convection and diffusion in the channel and on the reaction surface. Concentration, association rate constant, dissociation rate constant, recirculation flow rate, and temperature were key parameters affecting the rate of hybridization. The model predicted the kinetic profile and signal intensities of eighteen 20-mer probes targeting vancomycin resistance genes (VRGs. Predicted signal intensities and hybridization kinetics strongly correlated with experimental data in the biochip (R2 = 0.8131.

Ab initio and kinetic modeling studies of formic acid oxidation

DEFF Research Database (Denmark)

Marshall, Paul; Glarborg, Peter

2015-01-01

A detailed chemical kinetic model for oxidation of formic acid (HOCHO) in flames has been developed, based on theoretical work and data from literature. Ab initio calculations were used to obtain rate coefficients for reactions of HOCHO with H, O, and HO2. Modeling predictions with the mechanism...

Kinetic model for transformation from nano-sized amorphous $TiO_2$ to anatase

OpenAIRE

Madras, Giridhar; McCoy, Benjamin J

2006-01-01

We propose a kinetic model for the transformation of nano-sized amorphous $TiO_2$ to anatase with associated coarsening by coalescence. Based on population balance (distribution kinetics) equations for the size distributions, the model applies a first-order rate expression for transformation combined with Smoluchowski coalescence for the coarsening particles. Size distribution moments (number and mass of particles) lead to dynamic expressions for extent of reaction and average anatase particl...

Multi-scale modelling and numerical simulation of electronic kinetic transport

International Nuclear Information System (INIS)

Duclous, R.

2009-11-01

This research thesis which is at the interface between numerical analysis, plasma physics and applied mathematics, deals with the kinetic modelling and numerical simulations of the electron energy transport and deposition in laser-produced plasmas, having in view the processes of fuel assembly to temperature and density conditions necessary to ignite fusion reactions. After a brief review of the processes at play in the collisional kinetic theory of plasmas, with a focus on basic models and methods to implement, couple and validate them, the author focuses on the collective aspect related to the free-streaming electron transport equation in the non-relativistic limit as well as in the relativistic regime. He discusses the numerical development and analysis of the scheme for the Vlasov-Maxwell system, and the selection of a validation procedure and numerical tests. Then, he investigates more specific aspects of the collective transport: the multi-specie transport, submitted to phase-space discontinuities. Dealing with the multi-scale physics of electron transport with collision source terms, he validates the accuracy of a fast Monte Carlo multi-grid solver for the Fokker-Planck-Landau electron-electron collision operator. He reports realistic simulations for the kinetic electron transport in the frame of the shock ignition scheme, the development and validation of a reduced electron transport angular model. He finally explores the relative importance of the processes involving electron-electron collisions at high energy by means a multi-scale reduced model with relativistic Boltzmann terms

The fractional diffusion limit of a kinetic model with biochemical pathway

Science.gov (United States)

Perthame, Benoît; Sun, Weiran; Tang, Min

2018-06-01

Kinetic-transport equations that take into account the intracellular pathways are now considered as the correct description of bacterial chemotaxis by run and tumble. Recent mathematical studies have shown their interest and their relations to more standard models. Macroscopic equations of Keller-Segel type have been derived using parabolic scaling. Due to the randomness of receptor methylation or intracellular chemical reactions, noise occurs in the signaling pathways and affects the tumbling rate. Then comes the question to understand the role of an internal noise on the behavior of the full population. In this paper we consider a kinetic model for chemotaxis which includes biochemical pathway with noises. We show that under proper scaling and conditions on the tumbling frequency as well as the form of noise, fractional diffusion can arise in the macroscopic limits of the kinetic equation. This gives a new mathematical theory about how long jumps can be due to the internal noise of the bacteria.

Modeling and Classification of Kinetic Patterns of Dynamic Metabolic Biomarkers in Physical Activity.

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Marc Breit

2015-08-01

Full Text Available The objectives of this work were the classification of dynamic metabolic biomarker candidates and the modeling and characterization of kinetic regulatory mechanisms in human metabolism with response to external perturbations by physical activity. Longitudinal metabolic concentration data of 47 individuals from 4 different groups were examined, obtained from a cycle ergometry cohort study. In total, 110 metabolites (within the classes of acylcarnitines, amino acids, and sugars were measured through a targeted metabolomics approach, combining tandem mass spectrometry (MS/MS with the concept of stable isotope dilution (SID for metabolite quantitation. Biomarker candidates were selected by combined analysis of maximum fold changes (MFCs in concentrations and P-values resulting from statistical hypothesis testing. Characteristic kinetic signatures were identified through a mathematical modeling approach utilizing polynomial fitting. Modeled kinetic signatures were analyzed for groups with similar behavior by applying hierarchical cluster analysis. Kinetic shape templates were characterized, defining different forms of basic kinetic response patterns, such as sustained, early, late, and other forms, that can be used for metabolite classification. Acetylcarnitine (C2, showing a late response pattern and having the highest values in MFC and statistical significance, was classified as late marker and ranked as strong predictor (MFC = 1.97, P < 0.001. In the class of amino acids, highest values were shown for alanine (MFC = 1.42, P < 0.001, classified as late marker and strong predictor. Glucose yields a delayed response pattern, similar to a hockey stick function, being classified as delayed marker and ranked as moderate predictor (MFC = 1.32, P < 0.001. These findings coincide with existing knowledge on central metabolic pathways affected in exercise physiology, such as β-oxidation of fatty acids, glycolysis, and glycogenolysis. The presented modeling

A methodology for the rigorous verification of plasma simulation codes

Science.gov (United States)

Riva, Fabio

2016-10-01

The methodology used to assess the reliability of numerical simulation codes constitutes the Verification and Validation (V&V) procedure. V&V is composed by two separate tasks: the verification, which is a mathematical issue targeted to assess that the physical model is correctly solved, and the validation, which determines the consistency of the code results, and therefore of the physical model, with experimental data. In the present talk we focus our attention on the verification, which in turn is composed by the code verification, targeted to assess that a physical model is correctly implemented in a simulation code, and the solution verification, that quantifies the numerical error affecting a simulation. Bridging the gap between plasma physics and other scientific domains, we introduced for the first time in our domain a rigorous methodology for the code verification, based on the method of manufactured solutions, as well as a solution verification based on the Richardson extrapolation. This methodology was applied to GBS, a three-dimensional fluid code based on a finite difference scheme, used to investigate the plasma turbulence in basic plasma physics experiments and in the tokamak scrape-off layer. Overcoming the difficulty of dealing with a numerical method intrinsically affected by statistical noise, we have now generalized the rigorous verification methodology to simulation codes based on the particle-in-cell algorithm, which are employed to solve Vlasov equation in the investigation of a number of plasma physics phenomena.

Dynamic Modeling of Cell-Free Biochemical Networks Using Effective Kinetic Models

Science.gov (United States)

2015-03-03

based whole-cell models of E. coli [6]. Conversely , highly abstracted kinetic frameworks, such as the cybernetic framework, represented a paradigm shift...metabolic objective function has been the optimization of biomass formation [18], although other metabolic objectives have also been estimated [19...experimental data. Toward these questions, we explored five hypothetical cell-free networks. Each network shared the same enzymatic connectivity, but

Polar Coordinate Lattice Boltzmann Kinetic Modeling of Detonation Phenomena

International Nuclear Information System (INIS)

Lin Chuan-Dong; Li Ying-Jun; Xu Ai-Guo; Zhang Guang-Cai

2014-01-01

A novel polar coordinate lattice Boltzmann kinetic model for detonation phenomena is presented and applied to investigate typical implosion and explosion processes. In this model, the change of discrete distribution function due to local chemical reaction is dynamically coupled into the modified lattice Boltzmann equation which could recover the Navier—Stokes equations, including contribution of chemical reaction, via the Chapman—Enskog expansion. For the numerical investigations, the main focuses are the nonequilibrium behaviors in these processes. The system at the disc center is always in its thermodynamic equilibrium in the highly symmetric case. The internal kinetic energies in different degrees of freedom around the detonation front do not coincide. The dependence of the reaction rate on the pressure, influences of the shock strength and reaction rate on the departure amplitude of the system from its local thermodynamic equilibrium are probed. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)

A rigorous approach to investigating common assumptions about disease transmission: Process algebra as an emerging modelling methodology for epidemiology.

Science.gov (United States)

McCaig, Chris; Begon, Mike; Norman, Rachel; Shankland, Carron

2011-03-01

Changing scale, for example, the ability to move seamlessly from an individual-based model to a population-based model, is an important problem in many fields. In this paper, we introduce process algebra as a novel solution to this problem in the context of models of infectious disease spread. Process algebra allows us to describe a system in terms of the stochastic behaviour of individuals, and is a technique from computer science. We review the use of process algebra in biological systems, and the variety of quantitative and qualitative analysis techniques available. The analysis illustrated here solves the changing scale problem: from the individual behaviour we can rigorously derive equations to describe the mean behaviour of the system at the level of the population. The biological problem investigated is the transmission of infection, and how this relates to individual interactions.

Biohydrogen Production and Kinetic Modeling Using Sediment Microorganisms of Pichavaram Mangroves, India

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P. Mullai

2013-01-01

Full Text Available Mangrove sediments host rich assemblages of microorganisms, predominantly mixed bacterial cultures, which can be efficiently used for biohydrogen production through anaerobic dark fermentation. The influence of process parameters such as effect of initial glucose concentration, initial medium pH, and trace metal (Fe2+ concentration was investigated in this study. A maximum hydrogen yield of 2.34, 2.3, and 2.6 mol H2 mol−1 glucose, respectively, was obtained under the following set of optimal conditions: initial substrate concentration—10,000 mg L−1, initial pH—6.0, and ferrous sulphate concentration—100 mg L−1, respectively. The addition of trace metal to the medium (100 mg L−1 FeSO4·7H2O enhanced the biohydrogen yield from 2.3 mol H2 mol−1 glucose to 2.6 mol H2 mol−1 glucose. Furthermore, the experimental data was subjected to kinetic analysis and the kinetic constants were estimated with the help of well-known kinetic models available in the literature, namely, Monod model, logistic model and Luedeking-Piret model. The model fitting was found to be in good agreement with the experimental observations, for all the models, with regression coefficient values >0.92.

A comprehensive iso-octane combustion model with improved thermochemistry and chemical kinetics

KAUST Repository

Atef, Nour

2017-02-05

Iso-Octane (2,2,4-trimethylpentane) is a primary reference fuel and an important component of gasoline fuels. Moreover, it is a key component used in surrogates to study the ignition and burning characteristics of gasoline fuels. This paper presents an updated chemical kinetic model for iso-octane combustion. Specifically, the thermodynamic data and reaction kinetics of iso-octane have been re-assessed based on new thermodynamic group values and recently evaluated rate coefficients from the literature. The adopted rate coefficients were either experimentally measured or determined by analogy to theoretically calculated values. Furthermore, new alternative isomerization pathways for peroxy-alkyl hydroperoxide (ȮOQOOH) radicals were added to the reaction mechanism. The updated kinetic model was compared against new ignition delay data measured in rapid compression machines (RCM) and a high-pressure shock tube. These experiments were conducted at pressures of 20 and 40 atm, at equivalence ratios of 0.4 and 1.0, and at temperatures in the range of 632–1060 K. The updated model was further compared against shock tube ignition delay times, jet-stirred reactor oxidation speciation data, premixed laminar flame speeds, counterflow diffusion flame ignition, and shock tube pyrolysis speciation data available in the literature. Finally, the updated model was used to investigate the importance of alternative isomerization pathways in the low temperature oxidation of highly branched alkanes. When compared to available models in the literature, the present model represents the current state-of-the-art in fundamental thermochemistry and reaction kinetics of iso-octane; and thus provides the best prediction of wide ranging experimental data and fundamental insights into iso-octane combustion chemistry.

A Rigorous Test of the Fit of the Circumplex Model to Big Five Personality Data: Theoretical and Methodological Issues and Two Large Sample Empirical Tests.

Science.gov (United States)

DeGeest, David Scott; Schmidt, Frank

2015-01-01

Our objective was to apply the rigorous test developed by Browne (1992) to determine whether the circumplex model fits Big Five personality data. This test has yet to be applied to personality data. Another objective was to determine whether blended items explained correlations among the Big Five traits. We used two working adult samples, the Eugene-Springfield Community Sample and the Professional Worker Career Experience Survey. Fit to the circumplex was tested via Browne's (1992) procedure. Circumplexes were graphed to identify items with loadings on multiple traits (blended items), and to determine whether removing these items changed five-factor model (FFM) trait intercorrelations. In both samples, the circumplex structure fit the FFM traits well. Each sample had items with dual-factor loadings (8 items in the first sample, 21 in the second). Removing blended items had little effect on construct-level intercorrelations among FFM traits. We conclude that rigorous tests show that the fit of personality data to the circumplex model is good. This finding means the circumplex model is competitive with the factor model in understanding the organization of personality traits. The circumplex structure also provides a theoretically and empirically sound rationale for evaluating intercorrelations among FFM traits. Even after eliminating blended items, FFM personality traits remained correlated.

Preliminary model and validation of molten carbonate fuel cell kinetics under sulphur poisoning

Science.gov (United States)

Audasso, E.; Nam, S.; Arato, E.; Bosio, B.

2017-06-01

MCFC represents an effective technology to deal with CO2 capture and relative applications. If used for these purposes, due to the working conditions and the possible feeding, MCFC must cope with a different number of poisoning gases such as sulphur compounds. In literature, different works deal with the development of kinetic models to describe MCFC performance to help both industrial applications and laboratory simulations. However, in literature attempts to realize a proper model able to consider the effects of poisoning compounds are scarce. The first aim of the present work is to provide a semi-empirical kinetic formulation capable to take into account the effects that sulphur compounds (in particular SO2) have on the MCFC performance. The second aim is to provide a practical example of how to effectively include the poisoning effects in kinetic models to simulate fuel cells performances. To test the reliability of the proposed approach, the obtained formulation is implemented in the kinetic core of the SIMFC (SIMulation of Fuel Cells) code, an MCFC 3D model realized by the Process Engineering Research Team (PERT) of the University of Genova. Validation is performed through data collected at the Korea Institute of Science and Technology in Seoul.

Kinetic modeling of the photocatalytic degradation of clofibric acid in a slurry reactor.

Science.gov (United States)

Manassero, Agustina; Satuf, María Lucila; Alfano, Orlando Mario

2015-01-01

A kinetic study of the photocatalytic degradation of the pharmaceutical clofibric acid is presented. Experiments were carried out under UV radiation employing titanium dioxide in water suspension. The main reaction intermediates were identified and quantified. Intrinsic expressions to represent the kinetics of clofibric acid and the main intermediates were derived. The modeling of the radiation field in the reactor was carried out by Monte Carlo simulation. Experimental runs were performed by varying the catalyst concentration and the incident radiation. Kinetic parameters were estimated from the experiments by applying a non-linear regression procedure. Good agreement was obtained between model predictions and experimental data, with an error of 5.9 % in the estimations of the primary pollutant concentration.

Babcock and Wilcox model for predicting in-reactor densification

International Nuclear Information System (INIS)

Buescher, B.J.; Pegram, J.W.

1975-06-01

The B and W fuel densification model is used to describe the extent and kinetics of in-reactor densification in B and W production fuel. The model and approach are qualified against an extensive data base available through B and W's participation in the EEI Fuel Densification Program. Out-of-reactor resintering tests on representative pellets from each batch of fuel are used to provide input parameters to the B and W densification model. The B and W densification model predicts in-reactor densification very accurately for pellets operated at heat rates above 5 kW/ft and with considerable conservation for pellets operated at heat rates less than 5 kW/ft. This model represents a technically rigorous and conservative basis for predicting the extent and kinetics of in-reactor densification. 9 references. (U.S.)

Comparison of the kinetics of different Markov models for ligand binding under varying conditions

International Nuclear Information System (INIS)

Martini, Johannes W. R.; Habeck, Michael

2015-01-01

We recently derived a Markov model for macromolecular ligand binding dynamics from few physical assumptions and showed that its stationary distribution is the grand canonical ensemble [J. W. R. Martini, M. Habeck, and M. Schlather, J. Math. Chem. 52, 665 (2014)]. The transition probabilities of the proposed Markov process define a particular Glauber dynamics and have some similarity to the Metropolis-Hastings algorithm. Here, we illustrate that this model is the stochastic analog of (pseudo) rate equations and the corresponding system of differential equations. Moreover, it can be viewed as a limiting case of general stochastic simulations of chemical kinetics. Thus, the model links stochastic and deterministic approaches as well as kinetics and equilibrium described by the grand canonical ensemble. We demonstrate that the family of transition matrices of our model, parameterized by temperature and ligand activity, generates ligand binding kinetics that respond to changes in these parameters in a qualitatively similar way as experimentally observed kinetics. In contrast, neither the Metropolis-Hastings algorithm nor the Glauber heat bath reflects changes in the external conditions correctly. Both converge rapidly to the stationary distribution, which is advantageous when the major interest is in the equilibrium state, but fail to describe the kinetics of ligand binding realistically. To simulate cellular processes that involve the reversible stochastic binding of multiple factors, our pseudo rate equation model should therefore be preferred to the Metropolis-Hastings algorithm and the Glauber heat bath, if the stationary distribution is not of only interest

Comparison of the kinetics of different Markov models for ligand binding under varying conditions

Energy Technology Data Exchange (ETDEWEB)

Martini, Johannes W. R., E-mail: jmartin2@gwdg.de [Max Planck Institute for Developmental Biology, Tübingen (Germany); Felix Bernstein Institute for Mathematical Statistics in the Biosciences, University of Göttingen, Göttingen (Germany); Habeck, Michael, E-mail: mhabeck@gwdg.de [Felix Bernstein Institute for Mathematical Statistics in the Biosciences, University of Göttingen, Göttingen (Germany); Max Planck Institute for Biophysical Chemistry, Göttingen (Germany)

2015-03-07

We recently derived a Markov model for macromolecular ligand binding dynamics from few physical assumptions and showed that its stationary distribution is the grand canonical ensemble [J. W. R. Martini, M. Habeck, and M. Schlather, J. Math. Chem. 52, 665 (2014)]. The transition probabilities of the proposed Markov process define a particular Glauber dynamics and have some similarity to the Metropolis-Hastings algorithm. Here, we illustrate that this model is the stochastic analog of (pseudo) rate equations and the corresponding system of differential equations. Moreover, it can be viewed as a limiting case of general stochastic simulations of chemical kinetics. Thus, the model links stochastic and deterministic approaches as well as kinetics and equilibrium described by the grand canonical ensemble. We demonstrate that the family of transition matrices of our model, parameterized by temperature and ligand activity, generates ligand binding kinetics that respond to changes in these parameters in a qualitatively similar way as experimentally observed kinetics. In contrast, neither the Metropolis-Hastings algorithm nor the Glauber heat bath reflects changes in the external conditions correctly. Both converge rapidly to the stationary distribution, which is advantageous when the major interest is in the equilibrium state, but fail to describe the kinetics of ligand binding realistically. To simulate cellular processes that involve the reversible stochastic binding of multiple factors, our pseudo rate equation model should therefore be preferred to the Metropolis-Hastings algorithm and the Glauber heat bath, if the stationary distribution is not of only interest.

Study of growth kinetic and modeling of ethanol production by ...

African Journals Online (AJOL)

... coefficient (0.96299). Based on Leudking-Piret model, it could be concluded that ethanol batch fermentation is a non-growth associated process. Key words: Kinetic parameters, simulation, cell growth, ethanol, Saccharomyces cerevisiae.

A Generic Model for Relative Adjustment Between Optical Sensors Using Rigorous Orbit Mechanics

Directory of Open Access Journals (Sweden)

B. Islam

2008-06-01

Full Text Available The classical calibration or space resection is the fundamental task in photogrammetry. The lack of sufficient knowledge of interior and exterior orientation parameters lead to unreliable results in the photogrammetric process. One of the earliest in approaches using in photogrammetry was the plumb line calibration method. This method is suitable to recover the radial and decentering lens distortion coefficients, while the remaining interior(focal length and principal point coordinates and exterior orientation parameters have to be determined by a complimentary method. As the lens distortion remains very less it not considered as the interior orientation parameters, in the present rigorous sensor model. There are several other available methods based on the photogrammetric collinearity equations, which consider the determination of exterior orientation parameters, with no mention to the simultaneous determination of inner orientation parameters. Normal space resection methods solve the problem using control points, whose coordinates are known both in image and object reference systems. The non-linearity of the model and the problems, in point location in digital images and identifying the maximum GPS measured control points are the main drawbacks of the classical approaches. This paper addresses mathematical model based on the fundamental assumption of collineariy of three points of two Along-Track Stereo imagery sensors and independent object point. Assuming this condition it is possible to extract the exterior orientation (EO parameters for a long strip and single image together, without and with using the control points. Moreover, after extracting the EO parameters the accuracy for satellite data products are compared in with using single and with no control points.

Kinetic Modeling of Synthetic Wastewater Treatment by the Moving-bed Sequential Continuous-inflow Reactor (MSCR

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Mohammadreza Khani

2016-11-01

Full Text Available It was the objective of the present study to conduct a kinetic modeling of a Moving-bed Sequential Continuous-inflow Reactor (MSCR and to develop its best prediction model. For this purpose, a MSCR consisting of an aerobic-anoxic pilot 50 l in volume and an anaerobic pilot of 20 l were prepared. The MSCR was fed a variety of organic loads and operated at different hydraulic retention times (HRT using synthetic wastewater at input COD concentrations of 300 to 1000 mg/L with HRTs of 2 to 5 h. Based on the results and the best system operation conditions, the highest COD removal (98.6% was obtained at COD=500 mg/L. The three well-known first order, second order, and Stover-Kincannon models were utilized for the kinetic modeling of the reactor. Based on the kinetic analysis of organic removal, the Stover-Kincannon model was chosen for the kinetic modeling of the moving bed biofilm. Given its advantageous properties in the statisfactory prediction of organic removal at different organic loads, this model is recommended for the design and operation of MSCR systems.

A flexible multipurpose model for normal and transient cell kinetics

International Nuclear Information System (INIS)

Toivonen, Harri.

1979-07-01

The internal hypothetical compartments within the different phases of the cell cycle have been adopted as the basis of models dealing with various specific problems in cell kinetics. This approach was found to be of more general validity, extending from expanding cell populations to complex maturation processes. The differential equations describing the system were solved with an effective, commercially available library subroutine. Special attention was devoted to analysis of transient and feedback kinetics of cell populations encountered in diverse environmental and exposure conditions, for instance in cases of wounding and radiation damage. (author)

Summary of the LLNL one-dimensional transport-kinetics model of the troposphere and stratosphere: 1981

International Nuclear Information System (INIS)

Wuebbles, D.J.

1981-09-01

Since the LLNL one-dimensional coupled transport and chemical kinetics model of the troposphere and stratosphere was originally developed in 1972 (Chang et al., 1974), there have been many changes to the model's representation of atmospheric physical and chemical processes. A brief description is given of the current LLNL one-dimensional coupled transport and chemical kinetics model of the troposphere and stratosphere

A physiologically based kinetic model for bacterial sulfide oxidation.

Science.gov (United States)

Klok, Johannes B M; de Graaff, Marco; van den Bosch, Pim L F; Boelee, Nadine C; Keesman, Karel J; Janssen, Albert J H

2013-02-01

In the biotechnological process for hydrogen sulfide removal from gas streams, a variety of oxidation products can be formed. Under natron-alkaline conditions, sulfide is oxidized by haloalkaliphilic sulfide oxidizing bacteria via flavocytochrome c oxidoreductase. From previous studies, it was concluded that the oxidation-reduction state of cytochrome c is a direct measure for the bacterial end-product formation. Given this physiological feature, incorporation of the oxidation state of cytochrome c in a mathematical model for the bacterial oxidation kinetics will yield a physiologically based model structure. This paper presents a physiologically based model, describing the dynamic formation of the various end-products in the biodesulfurization process. It consists of three elements: 1) Michaelis-Menten kinetics combined with 2) a cytochrome c driven mechanism describing 3) the rate determining enzymes of the respiratory system of haloalkaliphilic sulfide oxidizing bacteria. The proposed model is successfully validated against independent data obtained from biological respiration tests and bench scale gas-lift reactor experiments. The results demonstrate that the model is a powerful tool to describe product formation for haloalkaliphilic biomass under dynamic conditions. The model predicts a maximum S⁰ formation of about 98 mol%. A future challenge is the optimization of this bioprocess by improving the dissolved oxygen control strategy and reactor design. Copyright © 2012 Elsevier Ltd. All rights reserved.

The modelling of direct chemical kinetic effects in turbulent flames

Energy Technology Data Exchange (ETDEWEB)

Lindstet, R.P. [Imperial College of Science, Technology and Medicine, London (United Kingdom). Dept. of Mechanical Engineering

2000-06-01

Combustion chemistry-related effects have traditionally been of secondary importance in the design of gas turbine combustors. However, the need to deal with issues such as flame stability, relight and pollutant emissions has served to bring chemical kinetics and the coupling of finite rate chemistry with turbulent flow fields to the centre of combustor design. Indeed, improved cycle efficiency and more stringent environmental legislation, as defined by the ICAO, are current key motivators in combustor design. Furthermore, lean premixed prevaporized (LPP) combustion systems, increasingly used for power generation, often operate close to the lean blow-off limit and are prone to extinction/reignition type phenomena. Thus, current key design issues require that direct chemical kinetic effects be accounted for accurately in any simulation procedure. The transported probability density function (PDF) approach uniquely offers the potential of facilitating the accurate modelling of such effects. The present paper thus assesses the ability of this technique to model kinetically controlled phenomena, such as carbon monoxide emissions and flame blow-off, through the application of a transported PDF method closed at the joint scalar level. The closure for the velocity field is at the second moment level, and a key feature of the present work is the use of comprehensive chemical kinetic mechanisms. The latter are derived from recent work by Lindstedt and co-workers that has resulted in a compact 141 reactions and 28 species mechanism for LNG combustion. The systematically reduced form used here features 14 independent C/H/O scalars, with the remaining species incorporated via steady state approximations. Computations have been performed for hydrogen/carbon dioxide and methane flames. The former (high Reynolds number) flames permit an assessment of the modelling of flame blow-off, and the methane flame has been selected to obtain an indication of the influence of differential

Mechanisms and kinetics models for ultrasonic waste activated sludge disintegration.

Science.gov (United States)

Wang, Fen; Wang, Yong; Ji, Min

2005-08-31

Ultrasonic energy can be applied as pre-treatment to disintegrate sludge flocs and disrupt bacterial cells' walls, and the hydrolysis can be improved, so that the rate of sludge digestion and methane production is improved. In this paper, by adding NaHCO3 to mask the oxidizing effect of OH, the mechanisms of disintegration are investigated. In addition, kinetics models for ultrasonic sludge disintegration are established by applying multi-variable linear regression method. It has been found that hydro-mechanical shear forces predominantly responsible for the disintegration, and the contribution of oxidizing effect of OH increases with the amount of the ultrasonic density and ultrasonic intensity. It has also been inferred from the kinetics model which dependent variable is SCOD+ that both sludge pH and sludge concentration significantly affect the disintegration.

Thermal conductivity of group-IV semiconductors from a kinetic-collective model.

Science.gov (United States)

de Tomas, C; Cantarero, A; Lopeandia, A F; Alvarez, F X

2014-09-08

The thermal conductivity of group-IV semiconductors (silicon, germanium, diamond and grey tin) with several isotopic compositions has been calculated from a kinetic-collective model. From this approach, significantly different to Callaway-like models in its physical interpretation, the thermal conductivity expression accounts for a transition from a kinetic (individual phonon transport) to a collective (hydrodynamic phonon transport) behaviour of the phonon field. Within the model, we confirm the theoretical proportionality between the phonon-phonon relaxation times of the group-IV semiconductors. This proportionality depends on some materials properties and it allows us to predict the thermal conductivity of the whole group of materials without the need to fit each material individually. The predictions on thermal conductivities are in good agreement with experimental data over a wide temperature range.

Thermal conductivity of group-IV semiconductors from a kinetic-collective model

Science.gov (United States)

de Tomas, C.; Cantarero, A.; Lopeandia, A. F.; Alvarez, F. X.

2014-01-01

The thermal conductivity of group-IV semiconductors (silicon, germanium, diamond and grey tin) with several isotopic compositions has been calculated from a kinetic-collective model. From this approach, significantly different to Callaway-like models in its physical interpretation, the thermal conductivity expression accounts for a transition from a kinetic (individual phonon transport) to a collective (hydrodynamic phonon transport) behaviour of the phonon field. Within the model, we confirm the theoretical proportionality between the phonon–phonon relaxation times of the group-IV semiconductors. This proportionality depends on some materials properties and it allows us to predict the thermal conductivity of the whole group of materials without the need to fit each material individually. The predictions on thermal conductivities are in good agreement with experimental data over a wide temperature range. PMID:25197256

Kinetic modeling of ethane pyrolysis at high conversion.

Science.gov (United States)

Xu, Chen; Al Shoaibi, Ahmed Sultan; Wang, Chenguang; Carstensen, Hans-Heinrich; Dean, Anthony M

2011-09-29

The primary objective of this study is to develop an improved first-principle-based mechanism that describes the molecular weight growth kinetics observed during ethane pyrolysis. A proper characterization of the kinetics of ethane pyrolysis is a prerequisite for any analysis of hydrocarbon pyrolysis and oxidation. Flow reactor experiments were performed with ~50/50 ethane/nitrogen mixtures with temperatures ranging from 550 to 850 °C at an absolute pressure of ~0.8 atm and a residence time of ~5 s. These conditions result in ethane conversions ranging from virtually no reaction to ~90%. Comparisons of predictions using our original mechanism to these data yielded very satisfactory results in terms of the temperature dependence of ethane conversion and prediction of the major products ethylene and hydrogen. However, there were discrepancies in some of the minor species concentrations that are involved in the molecular weight growth kinetics. We performed a series of CBS-QB3 analyses for the C(3)H(7), C(4)H(7), and C(4)H(9) potential energy surfaces to better characterize the radical addition reactions that lead to molecular weight growth. We also extended a published C(6)H(9) PES to include addition of vinyl to butadiene. The results were then used to calculate pressure-dependent rate constants for the multiple reaction pathways of these addition reactions. Inclusion of the unadjusted rate constants resulting from these analyses in the mechanism significantly improved the description of several of the species involved in molecular weight growth kinetics. We compare the predictions of this improved model to those obtained with a consensus model recently published as well as to ethane steam cracking data. We find that a particularly important reaction is that of vinyl addition to butadiene. Another important observation is that several radical addition reactions are partially equilibrated. Not only does this mean that reliable thermodynamic parameters are essential

A methodology for modeling photocatalytic reactors for indoor pollution control using previously estimated kinetic parameters

Energy Technology Data Exchange (ETDEWEB)

Passalia, Claudio; Alfano, Orlando M. [INTEC - Instituto de Desarrollo Tecnologico para la Industria Quimica, CONICET - UNL, Gueemes 3450, 3000 Santa Fe (Argentina); FICH - Departamento de Medio Ambiente, Facultad de Ingenieria y Ciencias Hidricas, Universidad Nacional del Litoral, Ciudad Universitaria, 3000 Santa Fe (Argentina); Brandi, Rodolfo J., E-mail: rbrandi@santafe-conicet.gov.ar [INTEC - Instituto de Desarrollo Tecnologico para la Industria Quimica, CONICET - UNL, Gueemes 3450, 3000 Santa Fe (Argentina); FICH - Departamento de Medio Ambiente, Facultad de Ingenieria y Ciencias Hidricas, Universidad Nacional del Litoral, Ciudad Universitaria, 3000 Santa Fe (Argentina)

2012-04-15

Highlights: Black-Right-Pointing-Pointer Indoor pollution control via photocatalytic reactors. Black-Right-Pointing-Pointer Scaling-up methodology based on previously determined mechanistic kinetics. Black-Right-Pointing-Pointer Radiation interchange model between catalytic walls using configuration factors. Black-Right-Pointing-Pointer Modeling and experimental validation of a complex geometry photocatalytic reactor. - Abstract: A methodology for modeling photocatalytic reactors for their application in indoor air pollution control is carried out. The methodology implies, firstly, the determination of intrinsic reaction kinetics for the removal of formaldehyde. This is achieved by means of a simple geometry, continuous reactor operating under kinetic control regime and steady state. The kinetic parameters were estimated from experimental data by means of a nonlinear optimization algorithm. The second step was the application of the obtained kinetic parameters to a very different photoreactor configuration. In this case, the reactor is a corrugated wall type using nanosize TiO{sub 2} as catalyst irradiated by UV lamps that provided a spatially uniform radiation field. The radiative transfer within the reactor was modeled through a superficial emission model for the lamps, the ray tracing method and the computation of view factors. The velocity and concentration fields were evaluated by means of a commercial CFD tool (Fluent 12) where the radiation model was introduced externally. The results of the model were compared experimentally in a corrugated wall, bench scale reactor constructed in the laboratory. The overall pollutant conversion showed good agreement between model predictions and experiments, with a root mean square error less than 4%.

Impact of contamination with long-lived radionuclides on PET kinetics modelling in multitracer studies

DEFF Research Database (Denmark)

Jødal, Lars; Hansen, Søren Baarsgaard; Jensen, Svend B

2016-01-01

Introduction: An important issue in multitracer studies is the separation of signals from the different radiotracers. This is especially the case when an early tracer has a long physical half-life and kinetic modelling has to be performed, because the early tracer can confer a long-lived contamin......Introduction: An important issue in multitracer studies is the separation of signals from the different radiotracers. This is especially the case when an early tracer has a long physical half-life and kinetic modelling has to be performed, because the early tracer can confer a long...... of subsequent PET tracers. Blood sample counts were corrected by recounting the samples a few days later. A more optimal choice of energy window was also explored. The effect of correction versus noncorrection was investigated using a two-tissue kinetic model with irreversible uptake (K1, k2, k3). Results: K1...... counting of blood samples can lead to a contaminating background not observed in PET imaging and this background can affect kinetic modelling. If the contaminating tracer has a much longer half-life than the foreground tracer, then the problem can be solved by late recounting of the samples....

Transport in semiconductor nanowire superlattices described by coupled quantum mechanical and kinetic models.

Science.gov (United States)

Alvaro, M; Bonilla, L L; Carretero, M; Melnik, R V N; Prabhakar, S

2013-08-21

In this paper we develop a kinetic model for the analysis of semiconductor superlattices, accounting for quantum effects. The model consists of a Boltzmann-Poisson type system of equations with simplified Bhatnagar-Gross-Krook collisions, obtained from the general time-dependent Schrödinger-Poisson model using Wigner functions. This system for superlattice transport is supplemented by the quantum mechanical part of the model based on the Ben-Daniel-Duke form of the Schrödinger equation for a cylindrical superlattice of finite radius. The resulting energy spectrum is used to characterize the Fermi-Dirac distribution that appears in the Bhatnagar-Gross-Krook collision, thereby coupling the quantum mechanical and kinetic parts of the model. The kinetic model uses the dispersion relation obtained by the generalized Kronig-Penney method, and allows us to estimate radii of quantum wire superlattices that have the same miniband widths as in experiments. It also allows us to determine more accurately the time-dependent characteristics of superlattices, in particular their current density. Results, for several experimentally grown superlattices, are discussed in the context of self-sustained coherent oscillations of the current density which are important in an increasing range of current and potential applications.

Recent Development in Rigorous Computational Methods in Dynamical Systems

OpenAIRE

Arai, Zin; Kokubu, Hiroshi; Pilarczyk, Paweł

2009-01-01

We highlight selected results of recent development in the area of rigorous computations which use interval arithmetic to analyse dynamical systems. We describe general ideas and selected details of different ways of approach and we provide specific sample applications to illustrate the effectiveness of these methods. The emphasis is put on a topological approach, which combined with rigorous calculations provides a broad range of new methods that yield mathematically rel...

Kinetic modeling and dynamic analysis of simultaneous saccharification and fermentation of cellulose to bioethanol

International Nuclear Information System (INIS)

Shadbahr, Jalil; Khan, Faisal; Zhang, Yan

2017-01-01

Highlights: • Deeper understanding of saccharification and fermentation process. • A new kinetic model for dynamic analysis of the simultaneous saccharification and fermentation. • Testing and validation of kinetic model. - Abstract: Kinetic modeling and dynamic analysis of the simultaneous saccharification and fermentation (SSF) of cellulose to ethanol was carried out in this study to determine the key reaction kinetics parameters and product inhibition features of the process. To obtain the more reliable kinetic parameters which can be applied for a wide range of operating conditions, batch SSF experiments were carried out at three enzyme loadings (10, 15 and 20 FPU/g cellulose) and two levels of initial concentrations of fermentable sugars (glucose and mannose). Results indicated that the maximum ethanol yield and concentration were achieved at high level of sugar concentrations with intermediate enzyme loading (15 FPU/g cellulose). Dynamic analysis of the acquired experimental results revealed that cellulase inhibition by cellobiose plays the most important role at high level of enzyme loading and low level of initial sugar concentrations. The inhibition of glucose becomes significant when high concentrations of sugars were present in the feedstock. Experimental results of SSF process also reveal that an efficient mixing between the phases helps to improve the ethanol yield significantly.

Enhanced Generic Phase-field Model of Irradiation Materials: Fission Gas Bubble Growth Kinetics in Polycrystalline UO2

Energy Technology Data Exchange (ETDEWEB)

Li, Yulan; Hu, Shenyang Y.; Montgomery, Robert O.; Gao, Fei; Sun, Xin

2012-05-30

Experiments show that inter-granular and intra-granular gas bubbles have different growth kinetics which results in heterogeneous gas bubble microstructures in irradiated nuclear fuels. A science-based model predicting the heterogeneous microstructure evolution kinetics is desired, which enables one to study the effect of thermodynamic and kinetic properties of the system on gas bubble microstructure evolution kinetics and morphology, improve the understanding of the formation mechanisms of heterogeneous gas bubble microstructure, and provide the microstructure to macroscale approaches to study their impact on thermo-mechanical properties such as thermo-conductivity, gas release, volume swelling, and cracking. In our previous report 'Mesoscale Benchmark Demonstration, Problem 1: Mesoscale Simulations of Intra-granular Fission Gas Bubbles in UO2 under Post-irradiation Thermal Annealing', we developed a phase-field model to simulate the intra-granular gas bubble evolution in a single crystal during post-irradiation thermal annealing. In this work, we enhanced the model by incorporating thermodynamic and kinetic properties at grain boundaries, which can be obtained from atomistic simulations, to simulate fission gas bubble growth kinetics in polycrystalline UO2 fuels. The model takes into account of gas atom and vacancy diffusion, vacancy trapping and emission at defects, gas atom absorption and resolution at gas bubbles, internal pressure in gas bubbles, elastic interaction between defects and gas bubbles, and the difference of thermodynamic and kinetic properties in matrix and grain boundaries. We applied the model to simulate gas atom segregation at grain boundaries and the effect of interfacial energy and gas mobility on gas bubble morphology and growth kinetics in a bi-crystal UO2 during post-irradiation thermal annealing. The preliminary results demonstrate that the model can produce the equilibrium thermodynamic properties and the morphology of gas

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

Science.gov (United States)

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.

A kinetic reaction model for biomass pyrolysis processes in Aspen Plus

International Nuclear Information System (INIS)

Peters, Jens F.; Banks, Scott W.; Bridgwater, Anthony V.; Dufour, Javier

2017-01-01

Highlights: • Predictive kinetic reaction model applicable to any lignocellulosic feedstock. • Calculates pyrolysis yields and product composition as function of reactor conditions. • Detailed modelling of product composition (33 model compounds for the bio-oil). • Good agreement with literature regarding yield curves and product composition. • Successful validation with pyrolysis experiments in bench scale fast pyrolysis rig. - Abstract: This paper presents a novel kinetic reaction model for biomass pyrolysis processes. The model is based on the three main building blocks of lignocellulosic biomass, cellulose, hemicellulose and lignin and can be readily implemented in Aspen Plus and easily adapted to other process simulation software packages. It uses a set of 149 individual reactions that represent the volatilization, decomposition and recomposition processes of biomass pyrolysis. A linear regression algorithm accounts for the secondary pyrolysis reactions, thus allowing the calculation of slow and intermediate pyrolysis reactions. The bio-oil is modelled with a high level of detail, using up to 33 model compounds, which allows for a comprehensive estimation of the properties of the bio-oil and the prediction of further upgrading reactions. After showing good agreement with existing literature data, our own pyrolysis experiments are reported for validating the reaction model. A beech wood feedstock is subjected to pyrolysis under well-defined conditions at different temperatures and the product yields and compositions are determined. Reproducing the experimental pyrolysis runs with the simulation model, a high coincidence is found for the obtained fraction yields (bio-oil, char and gas), for the water content and for the elemental composition of the pyrolysis products. The kinetic reaction model is found to be suited for predicting pyrolysis yields and product composition for any lignocellulosic biomass feedstock under typical pyrolysis conditions

Hydration kinetics modeling of Portland cement considering the effects of curing temperature and applied pressure

International Nuclear Information System (INIS)

Lin Feng; Meyer, Christian

2009-01-01

A hydration kinetics model for Portland cement is formulated based on thermodynamics of multiphase porous media. The mechanism of cement hydration is discussed based on literature review. The model is then developed considering the effects of chemical composition and fineness of cement, water-cement ratio, curing temperature and applied pressure. The ultimate degree of hydration of Portland cement is also analyzed and a corresponding formula is established. The model is calibrated against the experimental data for eight different Portland cements. Simple relations between the model parameters and cement composition are obtained and used to predict hydration kinetics. The model is used to reproduce experimental results on hydration kinetics, adiabatic temperature rise, and chemical shrinkage of different cement pastes. The comparisons between the model reproductions and the different experimental results demonstrate the applicability of the proposed model, especially for cement hydration at elevated temperature and high pressure.

KiMoSys: a web-based repository of experimental data for KInetic MOdels of biological SYStems.

Science.gov (United States)

Costa, Rafael S; Veríssimo, André; Vinga, Susana

2014-08-13

The kinetic modeling of biological systems is mainly composed of three steps that proceed iteratively: model building, simulation and analysis. In the first step, it is usually required to set initial metabolite concentrations, and to assign kinetic rate laws, along with estimating parameter values using kinetic data through optimization when these are not known. Although the rapid development of high-throughput methods has generated much omics data, experimentalists present only a summary of obtained results for publication, the experimental data files are not usually submitted to any public repository, or simply not available at all. In order to automatize as much as possible the steps of building kinetic models, there is a growing requirement in the systems biology community for easily exchanging data in combination with models, which represents the main motivation of KiMoSys development. KiMoSys is a user-friendly platform that includes a public data repository of published experimental data, containing concentration data of metabolites and enzymes and flux data. It was designed to ensure data management, storage and sharing for a wider systems biology community. This community repository offers a web-based interface and upload facility to turn available data into publicly accessible, centralized and structured-format data files. Moreover, it compiles and integrates available kinetic models associated with the data.KiMoSys also integrates some tools to facilitate the kinetic model construction process of large-scale metabolic networks, especially when the systems biologists perform computational research. KiMoSys is a web-based system that integrates a public data and associated model(s) repository with computational tools, providing the systems biology community with a novel application facilitating data storage and sharing, thus supporting construction of ODE-based kinetic models and collaborative research projects.The web application implemented using Ruby

Chemical kinetics and modeling of planetary atmospheres

Science.gov (United States)

Yung, Yuk L.

1990-01-01

A unified overview is presented for chemical kinetics and chemical modeling in planetary atmospheres. The recent major advances in the understanding of the chemistry of the terrestrial atmosphere make the study of planets more interesting and relevant. A deeper understanding suggests that the important chemical cycles have a universal character that connects the different planets and ultimately link together the origin and evolution of the solar system. The completeness (or incompleteness) of the data base for chemical kinetics in planetary atmospheres will always be judged by comparison with that for the terrestrial atmosphere. In the latter case, the chemistry of H, O, N, and Cl species is well understood. S chemistry is poorly understood. In the atmospheres of Jovian planets and Titan, the C-H chemistry of simple species (containing 2 or less C atoms) is fairly well understood. The chemistry of higher hydrocarbons and the C-N, P-N chemistry is much less understood. In the atmosphere of Venus, the dominant chemistry is that of chlorine and sulfur, and very little is known about C1-S coupled chemistry. A new frontier for chemical kinetics both in the Earth and planetary atmospheres is the study of heterogeneous reactions. The formation of the ozone hole on Earth, the ubiquitous photochemical haze on Venus and in the Jovian planets and Titan all testify to the importance of heterogeneous reactions. It remains a challenge to connect the gas phase chemistry to the production of aerosols.

Modelling the delay between pharmacokinetics and EEG effects of morphine in rats: binding kinetic versus effect compartment models.

Science.gov (United States)

de Witte, Wilhelmus E A; Rottschäfer, Vivi; Danhof, Meindert; van der Graaf, Piet H; Peletier, Lambertus A; de Lange, Elizabeth C M

2018-05-18

Drug-target binding kinetics (as determined by association and dissociation rate constants, k on and k off ) can be an important determinant of the kinetics of drug action. However, the effect compartment model is used most frequently instead of a target binding model to describe hysteresis. Here we investigate when the drug-target binding model should be used in lieu of the effect compartment model. The utility of the effect compartment (EC), the target binding kinetics (TB) and the combined effect compartment-target binding kinetics (EC-TB) model were tested on either plasma (EC PL , TB PL and EC-TB PL ) or brain extracellular fluid (ECF) (EC ECF , TB ECF and EC-TB ECF ) morphine concentrations and EEG amplitude in rats. It was also analyzed when a significant shift in the time to maximal target occupancy (Tmax TO ) with increasing dose, the discriminating feature between the TB and EC model, occurs in the TB model. All TB models assumed a linear relationship between target occupancy and drug effect on the EEG amplitude. All three model types performed similarly in describing the morphine pharmacodynamics data, although the EC model provided the best statistical result. The analysis of the shift in Tmax TO (∆Tmax TO ) as a result of increasing dose revealed that ∆Tmax TO is decreasing towards zero if the k off is much smaller than the elimination rate constant or if the target concentration is larger than the initial morphine concentration. The results for the morphine PKPD modelling and the analysis of ∆Tmax TO indicate that the EC and TB models do not necessarily lead to different drug effect versus time curves for different doses if a delay between drug concentrations and drug effect (hysteresis) is described. Drawing mechanistic conclusions from successfully fitting one of these two models should therefore be avoided. Since the TB model can be informed by in vitro measurements of k on and k off , a target binding model should be considered more often

Inverse modeling approach for evaluation of kinetic parameters of a biofilm reactor using tabu search.

Science.gov (United States)

Kumar, B Shiva; Venkateswarlu, Ch

2014-08-01

The complex nature of biological reactions in biofilm reactors often poses difficulties in analyzing such reactors experimentally. Mathematical models could be very useful for their design and analysis. However, application of biofilm reactor models to practical problems proves somewhat ineffective due to the lack of knowledge of accurate kinetic models and uncertainty in model parameters. In this work, we propose an inverse modeling approach based on tabu search (TS) to estimate the parameters of kinetic and film thickness models. TS is used to estimate these parameters as a consequence of the validation of the mathematical models of the process with the aid of measured data obtained from an experimental fixed-bed anaerobic biofilm reactor involving the treatment of pharmaceutical industry wastewater. The results evaluated for different modeling configurations of varying degrees of complexity illustrate the effectiveness of TS for accurate estimation of kinetic and film thickness model parameters of the biofilm process. The results show that the two-dimensional mathematical model with Edward kinetics (with its optimum parameters as mu(max)rho(s)/Y = 24.57, Ks = 1.352 and Ki = 102.36) and three-parameter film thickness expression (with its estimated parameters as a = 0.289 x 10(-5), b = 1.55 x 10(-4) and c = 15.2 x 10(-6)) better describes the biofilm reactor treating the industry wastewater.

Modeling the kinetics of survival of Staphylococcus aureus in regional yogurt from goat's milk.

Science.gov (United States)

Bednarko-Młynarczyk, E; Szteyn, J; Białobrzewski, I; Wiszniewska-Łaszczych, A; Liedtke, K

2015-01-01

The aim of this study was to determine the kinetics of the survival of the test strain of Staphylococcus aureus in the product investigated. Yogurt samples were contaminated with S. aure to an initial level of 10(3)-10(4) cfu/g. The samples were then stored at four temperatures: 4, 6, 20, 22°C. During storage, the number of S. aureus forming colonies in a gram of yogurt was determined every two hours. Based on the results of the analysis culture the curves of survival were plotted. Three primary models were selected to describe the kinetics of changes in the count of bacteria: Cole's model, a modified model of Gompertz and the model of Baranyi and Roberts. Analysis of the model fit carried out based on the average values of Pearson's correlation coefficient, between the modeled and measured values, showed that the Cole's model had the worst fit. The modified Gompertz model showed the count of S. aureus as a negative value. These drawbacks were not observed in the model of Baranyi and Roberts. For this reason, this model best reflects the kinetics of changes in the number of staphylococci in yogurt.

Trends: Rigor Mortis in the Arts.

Science.gov (United States)

Blodget, Alden S.

1991-01-01

Outlines how past art education provided a refuge for students from the rigors of other academic subjects. Observes that in recent years art education has become "discipline based." Argues that art educators need to reaffirm their commitment to a humanistic way of knowing. (KM)

Using grounded theory as a method for rigorously reviewing literature

NARCIS (Netherlands)

Wolfswinkel, J.; Furtmueller-Ettinger, Elfriede; Wilderom, Celeste P.M.

2013-01-01

This paper offers guidance to conducting a rigorous literature review. We present this in the form of a five-stage process in which we use Grounded Theory as a method. We first probe the guidelines explicated by Webster and Watson, and then we show the added value of Grounded Theory for rigorously

Frustrated Kinetic Energy, the Optical Sum Rule, and the Mechanism of Superconductivity

International Nuclear Information System (INIS)

Chakravarty, S.; Kee, H.; Abrahams, E.

1999-01-01

The basis of the interlayer tunneling theory of high-temperature superconductivity is that the electronic kinetic energy in a direction perpendicular to the copper-oxygen planes is a substantial fraction of the condensation energy. This issue is critically examined, and it is argued from a rigorous conductivity sum rule that the consequences of this theory are consistent with recent optical and penetration depth measurements. copyright 1999 The American Physical Society

Thermoluminescence of zircon: a kinetic model

CERN Document Server

Turkin, A A; Vainshtein, D I; Hartog, H W D

2003-01-01

The mineral zircon, ZrSiO sub 4 , belongs to a class of promising materials for geochronometry by means of thermoluminescence (TL) dating. The development of a reliable and reproducible method for TL dating with zircon requires detailed knowledge of the processes taking place during exposure to ionizing radiation, long-term storage, annealing at moderate temperatures and heating at a constant rate (TL measurements). To understand these processes one needs a kinetic model of TL. This paper is devoted to the construction of such a model. The goal is to study the qualitative behaviour of the system and to determine the parameters and processes controlling TL phenomena of zircon. The model considers the following processes: (i) Filling of electron and hole traps at the excitation stage as a function of the dose rate and the dose for both (low dose rate) natural and (high dose rate) laboratory irradiation. (ii) Time dependence of TL fading in samples irradiated under laboratory conditions. (iii) Short time anneali...

A new look at the statistical assessment of approximate and rigorous methods for the estimation of stabilized formation temperatures in geothermal and petroleum wells

International Nuclear Information System (INIS)

Espinoza-Ojeda, O M; Santoyo, E; Andaverde, J

2011-01-01

Approximate and rigorous solutions of seven heat transfer models were statistically examined, for the first time, to estimate stabilized formation temperatures (SFT) of geothermal and petroleum boreholes. Constant linear and cylindrical heat source models were used to describe the heat flow (either conductive or conductive/convective) involved during a borehole drilling. A comprehensive statistical assessment of the major error sources associated with the use of these models was carried out. The mathematical methods (based on approximate and rigorous solutions of heat transfer models) were thoroughly examined by using four statistical analyses: (i) the use of linear and quadratic regression models to infer the SFT; (ii) the application of statistical tests of linearity to evaluate the actual relationship between bottom-hole temperatures and time function data for each selected method; (iii) the comparative analysis of SFT estimates between the approximate and rigorous predictions of each analytical method using a β ratio parameter to evaluate the similarity of both solutions, and (iv) the evaluation of accuracy in each method using statistical tests of significance, and deviation percentages between 'true' formation temperatures and SFT estimates (predicted from approximate and rigorous solutions). The present study also enabled us to determine the sensitivity parameters that should be considered for a reliable calculation of SFT, as well as to define the main physical and mathematical constraints where the approximate and rigorous methods could provide consistent SFT estimates

A kinetic model of municipal sludge degradation during non-catalytic wet oxidation.

Science.gov (United States)

Prince-Pike, Arrian; Wilson, David I; Baroutian, Saeid; Andrews, John; Gapes, Daniel J

2015-12-15

Wet oxidation is a successful process for the treatment of municipal sludge. In addition, the resulting effluent from wet oxidation is a useful carbon source for subsequent biological nutrient removal processes in wastewater treatment. Owing to limitations with current kinetic models, this study produced a kinetic model which predicts the concentrations of key intermediate components during wet oxidation. The model was regressed from lab-scale experiments and then subsequently validated using data from a wet oxidation pilot plant. The model was shown to be accurate in predicting the concentrations of each component, and produced good results when applied to a plant 500 times larger in size. A statistical study was undertaken to investigate the validity of the regressed model parameters. Finally the usefulness of the model was demonstrated by suggesting optimum operating conditions such that volatile fatty acids were maximised. Copyright © 2015 Elsevier Ltd. All rights reserved.

Rigor, vigor, and the study of health disparities.

Science.gov (United States)

Adler, Nancy; Bush, Nicole R; Pantell, Matthew S

2012-10-16

Health disparities research spans multiple fields and methods and documents strong links between social disadvantage and poor health. Associations between socioeconomic status (SES) and health are often taken as evidence for the causal impact of SES on health, but alternative explanations, including the impact of health on SES, are plausible. Studies showing the influence of parents' SES on their children's health provide evidence for a causal pathway from SES to health, but have limitations. Health disparities researchers face tradeoffs between "rigor" and "vigor" in designing studies that demonstrate how social disadvantage becomes biologically embedded and results in poorer health. Rigorous designs aim to maximize precision in the measurement of SES and health outcomes through methods that provide the greatest control over temporal ordering and causal direction. To achieve precision, many studies use a single SES predictor and single disease. However, doing so oversimplifies the multifaceted, entwined nature of social disadvantage and may overestimate the impact of that one variable and underestimate the true impact of social disadvantage on health. In addition, SES effects on overall health and functioning are likely to be greater than effects on any one disease. Vigorous designs aim to capture this complexity and maximize ecological validity through more complete assessment of social disadvantage and health status, but may provide less-compelling evidence of causality. Newer approaches to both measurement and analysis may enable enhanced vigor as well as rigor. Incorporating both rigor and vigor into studies will provide a fuller understanding of the causes of health disparities.

Contribution to the modelling and multi-scale numerical simulation of kinetic electron transport in hot plasma

International Nuclear Information System (INIS)

Mallet, J.

2012-01-01

This research thesis stands at the crossroad of plasma physics, numerical analysis and applied mathematics. After an introduction presenting the problematic and previous works, the author recalls some basis of classical kinetic models for plasma physics (collisionless kinetic theory and Vlasov equation, collisional kinetic theory with the non-relativistic Maxwell-Fokker-Plansk system) and describes the fundamental properties of the collision operators such as conservation laws, entropy dissipation, and so on. He reports the improvement of a deterministic numerical method to solve the non-relativistic Vlasov-Maxwell system coupled with Fokker-Planck-Landau type operators. The efficiency of each high order scheme is compared. The evolution of the hot spot is studied in the case of thermonuclear reactions in the centre of the pellet in a weakly collisional regime. The author focuses on the simulation of the kinetic electron collisional transport in inertial confinement fusion (ICF) between the laser absorption zone and the ablation front. A new approach is then introduced to reduce the huge computation time obtained with kinetic models. In a last chapter, the kinetic continuous equation in spherical domain is described and a new model is chosen for collisions in order to preserve collision properties

Improving fuel quality by whole crude oil hydrotreating: A kinetic model for hydrodeasphaltenization in a trickle bed reactor

International Nuclear Information System (INIS)

Jarullah, A.T.; Mujtaba, I.M.; Wood, A.S.

2012-01-01

Highlights: ► Asphaltene contaminant must be removed to a large extent from the fuel to meet the regulatory demand. ► Kinetics for hydrodeasphaltenization are estimated via experimentation and modeling. ► Using the kinetic parameters, a full process model for the trickle bed reactor (TBR) is developed. ► The model is used for simulating the behavior of the TBR to get further insight of the process. ► The influences of operating conditions in the hydrodeasphaltenization process are reported. -- Abstract: Fossil fuel is still a predominant source of the global energy requirement. Hydrotreating of whole crude oil has the ability to increase the productivity of middle distillate fractions and improve the fuel quality by simultaneously reducing contaminants such as sulfur, nitrogen, vanadium, nickel and asphaltene to the levels required by the regulatory bodies. Hydrotreating is usually carried out in a trickle bed reactor (TBR) where hydrodesulfurization (HDS), hydrodenitrogenation (HDN), hydrodemetallization (HDM) and hydrodeasphaltenization (HDAs) reactions take place simultaneously. To develop a detailed and a validated TBR process model which can be used for design and optimization of the hydrotreating process, it is essential to develop kinetic models for each of these reactions. Most recently, the authors have developed kinetic models for all of these chemical reactions except that of HDAs. In this work, a kinetic model (in terms of kinetic parameters) for the HDAs reaction in the TBR is developed. A three phase TBR process model incorporating the HDAs reactions with unknown kinetic parameters is developed. Also, a series of experiments has been conducted in an isothermal TBR under different operating conditions affecting the removal of asphaltene. The unknown kinetic parameters are then obtained by applying a parameter estimation technique based on minimization of the sum of square errors (SSEs) between the experimental and predicted concentrations of

Integrated model of insulin and glucose kinetics describing both hepatic glucose and pancreatic insulin regulation

DEFF Research Database (Denmark)

Erlandsen, Mogens; Martinussen, Christoffer; Gravholt, Claus Højbjerg

2018-01-01

AbstractBackground and objectives Modeling of glucose kinetics has to a large extent been based on models with plasma insulin as a known forcing function. Furthermore, population-based statistical methods for parameter estimation in these models have mainly addressed random inter-individual varia......AbstractBackground and objectives Modeling of glucose kinetics has to a large extent been based on models with plasma insulin as a known forcing function. Furthermore, population-based statistical methods for parameter estimation in these models have mainly addressed random inter......-individual variations and not intra-individual variations in the parameters. Here we present an integrated whole-body model of glucose and insulin kinetics which extends the well-known two-compartment glucose minimal model. The population-based estimation technique allow for quantification of both random inter......- and intra-individual variation in selected parameters using simultaneous data series on glucose and insulin. Methods We extend the two-compartment glucose model into a whole-body model for both glucose and insulin using a simple model for the pancreas compartment which includes feedback of glucose on both...

A kinetic model for the first stage of pygas upgrading

Directory of Open Access Journals (Sweden)

J. L. de Medeiros

2007-03-01

Full Text Available Pyrolysis gasoline - PYGAS - is an intermediate boiling product of naphtha steam cracking with a high octane number and high aromatic/unsaturated contents. Due to stabilization concerns, PYGAS must be hydrotreated in two stages. The first stage uses a mild trickle-bed conversion for removing extremely reactive species (styrene, dienes and olefins prior to the more severe second stage where sulfured and remaining olefins are hydrogenated in gas phase. This work addresses the reaction network and two-phase kinetic model for the first stage of PYGAS upgrading. Nonlinear estimation was used for model tuning with kinetic data obtained in bench-scale trickle-bed hydrogenation with a commercial Pd/Al2O3 catalyst. On-line sampling experiments were designed to study the influence of variables - temperature and spatial velocity - on the conversion of styrene, dienes and olefins.

Validation of Bayesian analysis of compartmental kinetic models in medical imaging.

Science.gov (United States)

Sitek, Arkadiusz; Li, Quanzheng; El Fakhri, Georges; Alpert, Nathaniel M

2016-10-01

Kinetic compartmental analysis is frequently used to compute physiologically relevant quantitative values from time series of images. In this paper, a new approach based on Bayesian analysis to obtain information about these parameters is presented and validated. The closed-form of the posterior distribution of kinetic parameters is derived with a hierarchical prior to model the standard deviation of normally distributed noise. Markov chain Monte Carlo methods are used for numerical estimation of the posterior distribution. Computer simulations of the kinetics of F18-fluorodeoxyglucose (FDG) are used to demonstrate drawing statistical inferences about kinetic parameters and to validate the theory and implementation. Additionally, point estimates of kinetic parameters and covariance of those estimates are determined using the classical non-linear least squares approach. Posteriors obtained using methods proposed in this work are accurate as no significant deviation from the expected shape of the posterior was found (one-sided P>0.08). It is demonstrated that the results obtained by the standard non-linear least-square methods fail to provide accurate estimation of uncertainty for the same data set (P<0.0001). The results of this work validate new methods for a computer simulations of FDG kinetics. Results show that in situations where the classical approach fails in accurate estimation of uncertainty, Bayesian estimation provides an accurate information about the uncertainties in the parameters. Although a particular example of FDG kinetics was used in the paper, the methods can be extended for different pharmaceuticals and imaging modalities. Copyright © 2016 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

Kinetic modelling of a diesel-polluted clayey soil bioremediation process

Energy Technology Data Exchange (ETDEWEB)

Fernández, Engracia Lacasa; Merlo, Elena Moliterni [Chemical Engineering Department, Research Institute for Chemical and Environmental Technology (ITQUIMA), University of Castilla La Mancha, 13071 Ciudad Real (Spain); Mayor, Lourdes Rodríguez [National Institute for Hydrogen Research, C/Fernando el Santo, 13500 Puertollano (Spain); Camacho, José Villaseñor, E-mail: jose.villasenor@uclm.es [Chemical Engineering Department, Research Institute for Chemical and Environmental Technology (ITQUIMA), University of Castilla La Mancha, 13071 Ciudad Real (Spain)

2016-07-01

A mathematical model is proposed to describe a diesel-polluted clayey soil bioremediation process. The reaction system under study was considered a completely mixed closed batch reactor, which initially contacted a soil matrix polluted with diesel hydrocarbons, an aqueous liquid-specific culture medium and a microbial inoculation. The model coupled the mass transfer phenomena and the distribution of hydrocarbons among four phases (solid, S; water, A; non-aqueous liquid, NAPL; and air, V) with Monod kinetics. In the first step, the model simulating abiotic conditions was used to estimate only the mass transfer coefficients. In the second step, the model including both mass transfer and biodegradation phenomena was used to estimate the biological kinetic and stoichiometric parameters. In both situations, the model predictions were validated with experimental data that corresponded to previous research by the same authors. A correct fit between the model predictions and the experimental data was observed because the modelling curves captured the major trends for the diesel distribution in each phase. The model parameters were compared to different previously reported values found in the literature. Pearson correlation coefficients were used to show the reproducibility level of the model. - Highlights: • A mathematical model is proposed to describe a soil bioremediation process. • The model couples mass transfer phenomena among phases with biodegradation. • Model predictions were validated with previous data reported by the authors. • A correct fit and correlation coefficients were observed.

Kinetic modelling of a diesel-polluted clayey soil bioremediation process

International Nuclear Information System (INIS)

Fernández, Engracia Lacasa; Merlo, Elena Moliterni; Mayor, Lourdes Rodríguez; Camacho, José Villaseñor

2016-01-01

A mathematical model is proposed to describe a diesel-polluted clayey soil bioremediation process. The reaction system under study was considered a completely mixed closed batch reactor, which initially contacted a soil matrix polluted with diesel hydrocarbons, an aqueous liquid-specific culture medium and a microbial inoculation. The model coupled the mass transfer phenomena and the distribution of hydrocarbons among four phases (solid, S; water, A; non-aqueous liquid, NAPL; and air, V) with Monod kinetics. In the first step, the model simulating abiotic conditions was used to estimate only the mass transfer coefficients. In the second step, the model including both mass transfer and biodegradation phenomena was used to estimate the biological kinetic and stoichiometric parameters. In both situations, the model predictions were validated with experimental data that corresponded to previous research by the same authors. A correct fit between the model predictions and the experimental data was observed because the modelling curves captured the major trends for the diesel distribution in each phase. The model parameters were compared to different previously reported values found in the literature. Pearson correlation coefficients were used to show the reproducibility level of the model. - Highlights: • A mathematical model is proposed to describe a soil bioremediation process. • The model couples mass transfer phenomena among phases with biodegradation. • Model predictions were validated with previous data reported by the authors. • A correct fit and correlation coefficients were observed.

Generalizing a unified model of dark matter, dark energy, and inflation with a noncanonical kinetic term

International Nuclear Information System (INIS)

De-Santiago, Josue; Cervantes-Cota, Jorge L.

2011-01-01

We study a unification model for dark energy, dark matter, and inflation with a single scalar field with noncanonical kinetic term. In this model, the kinetic term of the Lagrangian accounts for the dark matter and dark energy, and at early epochs, a quadratic potential accounts for slow roll inflation. The present work is an extension to the work by Bose and Majumdar [Phys. Rev. D 79, 103517 (2009).] with a more general kinetic term that was proposed by Chimento in Phys. Rev. D 69, 123517 (2004). We demonstrate that the model is viable at the background and linear perturbation levels.

Evaluation of rate law approximations in bottom-up kinetic models of metabolism

DEFF Research Database (Denmark)

Du, Bin; Zielinski, Daniel C.; Kavvas, Erol S.

2016-01-01

mass action rate law that removes the role of the enzyme from the reaction kinetics. We utilized in vivo data for the human red blood cell to compare the effect of rate law choices against the backdrop of physiological flux and concentration differences. We found that the Michaelis-Menten rate law......Background: The mechanistic description of enzyme kinetics in a dynamic model of metabolism requires specifying the numerical values of a large number of kinetic parameters. The parameterization challenge is often addressed through the use of simplifying approximations to form reaction rate laws....... These approximate rate laws were: 1) a Michaelis-Menten rate law with measured enzyme parameters, 2) a Michaelis-Menten rate law with approximated parameters, using the convenience kinetics convention, 3) a thermodynamic rate law resulting from a metabolite saturation assumption, and 4) a pure chemical reaction...

An advanced kinetic theory for morphing continuum with inner structures

Science.gov (United States)

Chen, James

2017-12-01

Advanced kinetic theory with the Boltzmann-Curtiss equation provides a promising tool for polyatomic gas flows, especially for fluid flows containing inner structures, such as turbulence, polyatomic gas flows and others. Although a Hamiltonian-based distribution function was proposed for diatomic gas flow, a general distribution function for the generalized Boltzmann-Curtiss equations and polyatomic gas flow is still out of reach. With assistance from Boltzmann's entropy principle, a generalized Boltzmann-Curtiss distribution for polyatomic gas flow is introduced. The corresponding governing equations at equilibrium state are derived and compared with Eringen's morphing (micropolar) continuum theory derived under the framework of rational continuum thermomechanics. Although rational continuum thermomechanics has the advantages of mathematical rigor and simplicity, the presented statistical kinetic theory approach provides a clear physical picture for what the governing equations represent.

A two-phase kinetic model for fungal growth in solid-state cultivation

NARCIS (Netherlands)

Hamidi-Esfahani, Z.; Hejazi, P.; Abbas Shojaosadati, S.; Hoogschagen, M.J.; Vasheghani-Farahani, E.; Rinzema, A.

2007-01-01

A new two-phase kinetic model including exponential and logistic models was applied to simulate the growth rate of fungi at various temperatures. The model parameters, expressed as a function of temperature, were determined from the oxygen consumption rate of Aspergillus niger during cultivation on

Critical Analysis of Underground Coal Gasification Models. Part II: Kinetic and Computational Fluid Dynamics Models

Directory of Open Access Journals (Sweden)

Alina Żogała

2014-01-01

Originality/value: This paper presents state of art in the field of coal gasification modeling using kinetic and computational fluid dynamics approach. The paper also presents own comparative analysis (concerned with mathematical formulation, input data and parameters, basic assumptions, obtained results etc. of the most important models of underground coal gasification.

Development of simple kinetic models and parameter estimation for ...

African Journals Online (AJOL)

In order to describe and predict the growth and expression of recombinant proteins by using a genetically modified Pichia pastoris, we developed a number of unstructured models based on growth kinetic equation, fed-batch mass balance and the assumptions of constant cell and protein yields. The growth of P. pastoris on ...

Dechlorination kinetics of TCE at toxic TCE concentrations: Assessment of different models.

Science.gov (United States)

Haest, P J; Springael, D; Smolders, E

2010-01-01

The reductive dechlorination of trichloroethene (TCE) in a TCE source zone can be self-inhibited by TCE toxicity. A study was set up to examine the toxicity of TCE in terms of species specific degradation kinetics and microbial growth and to evaluate models that describe this self-inhibition. A batch experiment was performed using the TCE dechlorinating KB-1 culture at initial TCE concentrations ranging from 0.04mM to saturation (8.4mM). Biodegradation activity was highest at 0.3mM TCE and no activity was found at concentrations from 4 to 8mM. Species specific TCE and cis-DCE (cis-dichloroethene) degradation rates and Dehalococcoides numbers were modeled with Monod kinetics combined with either Haldane inhibition or a log-logistic dose-response inhibition on these rates. The log-logistic toxicity model appeared the most appropriate model and predicts that the species specific degradation activities are reduced by a factor 2 at about 1mM TCE, respectively cis-DCE. However, the model showed that the inhibitive effects on the time for TCE to ethene degradation are a complex function of degradation kinetics and the initial cell densities of the dechlorinating species. Our analysis suggests that the self-inhibition on biodegradation cannot be predicted by a single concentration threshold without information on the cell densities.

Application of Uncertainty and Sensitivity Analysis to a Kinetic Model for Enzymatic Biodiesel Production

DEFF Research Database (Denmark)

Price, Jason Anthony; Nordblad, Mathias; Woodley, John

2014-01-01

This paper demonstrates the added benefits of using uncertainty and sensitivity analysis in the kinetics of enzymatic biodiesel production. For this study, a kinetic model by Fedosov and co-workers is used. For the uncertainty analysis the Monte Carlo procedure was used to statistically quantify...

Modified kinetic-hydraulic UASB reactor model for treatment of wastewater containing biodegradable organic substrates.

Science.gov (United States)

El-Seddik, Mostafa M; Galal, Mona M; Radwan, A G; Abdel-Halim, Hisham S

2016-01-01

This paper addresses a modified kinetic-hydraulic model for up-flow anaerobic sludge blanket (UASB) reactor aimed to treat wastewater of biodegradable organic substrates as acetic acid based on Van der Meer model incorporated with biological granules inclusion. This dynamic model illustrates the biomass kinetic reaction rate for both direct and indirect growth of microorganisms coupled with the amount of biogas produced by methanogenic bacteria in bed and blanket zones of reactor. Moreover, the pH value required for substrate degradation at the peak specific growth rate of bacteria is discussed for Andrews' kinetics. The sensitivity analyses of biomass concentration with respect to fraction of volume of reactor occupied by granules and up-flow velocity are also demonstrated. Furthermore, the modified mass balance equations of reactor are applied during steady state using Newton Raphson technique to obtain a suitable degree of freedom for the modified model matching with the measured results of UASB Sanhour wastewater treatment plant in Fayoum, Egypt.

Kinetic modeling of ethylbenzene dehydrogenation over hydrotalcite catalysts

KAUST Repository

Atanda, Luqman

2011-07-01

Kinetics of ethylbenzene dehydrogenation to styrene was investigated over a series of quaternary mixed oxides of Mg3Fe0.25Me0.25Al0.5 (Me=Co, Mn and Ni) catalysts prepared by calcination of hydrotalcite-like compounds and compared with commercial catalyst. The study was carried out in the absence of steam using a riser simulator at 400, 450, 500 and 550°C for reaction times of 5, 10, 15 and 20s. Mg3Fe0.25Mn0.25Al0.5 afforded the highest ethylbenzene conversion of 19.7% at 550°C. Kinetic parameters for the dehydrogenation process were determined using the catalyst deactivation function based on reactant conversion model. The apparent activation energies for styrene production were found to decrease as follows: E1-Ni>E1-Co>E1-Mn. © 2011 Elsevier B.V.

Association of footprint measurements with plantar kinetics: a linear regression model.

Science.gov (United States)

Fascione, Jeanna M; Crews, Ryan T; Wrobel, James S

2014-03-01

The use of foot measurements to classify morphology and interpret foot function remains one of the focal concepts of lower-extremity biomechanics. However, only 27% to 55% of midfoot variance in foot pressures has been determined in the most comprehensive models. We investigated whether dynamic walking footprint measurements are associated with inter-individual foot loading variability. Thirty individuals (15 men and 15 women; mean ± SD age, 27.17 ± 2.21 years) walked at a self-selected speed over an electronic pedography platform using the midgait technique. Kinetic variables (contact time, peak pressure, pressure-time integral, and force-time integral) were collected for six masked regions. Footprints were digitized for area and linear boundaries using digital photo planimetry software. Six footprint measurements were determined: contact area, footprint index, arch index, truncated arch index, Chippaux-Smirak index, and Staheli index. Linear regression analysis with a Bonferroni adjustment was performed to determine the association between the footprint measurements and each of the kinetic variables. The findings demonstrate that a relationship exists between increased midfoot contact and increased kinetic values in respective locations. Many of these variables produced large effect sizes while describing 38% to 71% of the common variance of select plantar kinetic variables in the medial midfoot region. In addition, larger footprints were associated with larger kinetic values at the medial heel region and both masked forefoot regions. Dynamic footprint measurements are associated with dynamic plantar loading kinetics, with emphasis on the midfoot region.

How Individual Scholars Can Reduce the Rigor-Relevance Gap in Management Research

OpenAIRE

Wolf, Joachim; Rosenberg, Timo

2012-01-01

This paper discusses a number of avenues management scholars could follow to reduce the existing gap between scientific rigor and practical relevance without relativizing the importance of the first goal dimension. Such changes are necessary because many management studies do not fully exploit the possibilities to increase their practical relevance while maintaining scientific rigor. We argue that this rigor-relevance gap is not only the consequence of the currently prevailing institutional c...

Determination of Model Kinetics for Forced Unsteady State Operation of Catalytic CH4 Oxidation

Directory of Open Access Journals (Sweden)

Effendy Mohammad

2016-01-01

Full Text Available The catalytic oxidation of methane for abating the emission vented from coal mine or natural gas transportation has been known as most reliable method. A reverse flow reactor operation has been widely used to oxidize this methane emission due to its capability for autothermal operation and heat production. The design of the reverse flow reactor requires a proper kinetic rate expression, which should be developed based on the operating condition. The kinetic rate obtained in the steady state condition cannot be applied for designing the reactor operated under unsteady state condition. Therefore, new approach to develop the dynamic kinetic rate expression becomes indispensable, particularly for periodic operation such as reverse flow reactor. This paper presents a novel method to develop the kinetic rate expression applied for unsteady state operation. The model reaction of the catalytic methane oxidation over Pt/-Al2O3 catalyst was used with kinetic parameter determined from laboratory experiments. The reactor used was a fixed bed, once-through operation, with a composition modulation in the feed gas. The switching time was set at 3 min by varying the feed concentration, feed flow rate, and reaction temperature. The concentrations of methane in the feed and product were measured and analysed using gas chromatography. The steady state condition for obtaining the kinetic rate expression was taken as a base case and as a way to judge its appropriateness to be applied for dynamic system. A Langmuir-Hinshelwood reaction rate model was developed. The time period during one cycle was divided into some segments, depending on the ratio of CH4/O2. The experimental result shows that there were kinetic regimes occur during one cycle: kinetic regime controlled by intrinsic surface reaction and kinetic regime controlled by external diffusion. The kinetic rate obtained in the steady state operation was not appropriate when applied for unsteady state operation

Modelling radiation-induced phase changes in binary FeCu and ternary FeCuNi alloys using an artificial intelligence-based atomistic kinetic Monte Carlo approach

Science.gov (United States)

Castin, N.; Malerba, L.; Bonny, G.; Pascuet, M. I.; Hou, M.

2009-09-01

We apply a novel atomistic kinetic Monte Carlo model, which includes local chemistry and relaxation effects when assessing the migration energy barriers of point defects, to the study of the microchemical evolution driven by vacancy diffusion in FeCu and FeCuNi alloys. These alloys are of importance for nuclear applications because Cu precipitation, enhanced by the presence of Ni, is one of the main causes of hardening and embrittlement in reactor pressure vessel steels used in existing nuclear power plants. Local chemistry and relaxation effects are introduced using artificial intelligence techniques, namely a conveniently trained artificial neural network, to calculate the migration energy barriers of vacancies as functions of the local atomic configuration. We prove, through a number of results, that the use of the neural network is fully equivalent to calculating the migration energy barriers on-the-fly, using computationally expensive methods such as nudged elastic bands with an interatomic potential. The use of the neural network makes the computational cost affordable, so that simulations of the same type as those hitherto carried out using heuristic formulas for the assessment of the energy barriers can now be performed, at the same computational cost, using more rigorously calculated barriers. This method opens the way to properly treating more complex problems, such as the case of self-interstitial cluster formation, in an atomistic kinetic Monte Carlo framework.

Modelling radiation-induced phase changes in binary FeCu and ternary FeCuNi alloys using an artificial intelligence-based atomistic kinetic Monte Carlo approach

International Nuclear Information System (INIS)

Castin, N.; Malerba, L.; Bonny, G.; Pascuet, M.I.; Hou, M.

2009-01-01

We apply a novel atomistic kinetic Monte Carlo model, which includes local chemistry and relaxation effects when assessing the migration energy barriers of point defects, to the study of the microchemical evolution driven by vacancy diffusion in FeCu and FeCuNi alloys. These alloys are of importance for nuclear applications because Cu precipitation, enhanced by the presence of Ni, is one of the main causes of hardening and embrittlement in reactor pressure vessel steels used in existing nuclear power plants. Local chemistry and relaxation effects are introduced using artificial intelligence techniques, namely a conveniently trained artificial neural network, to calculate the migration energy barriers of vacancies as functions of the local atomic configuration. We prove, through a number of results, that the use of the neural network is fully equivalent to calculating the migration energy barriers on-the-fly, using computationally expensive methods such as nudged elastic bands with an interatomic potential. The use of the neural network makes the computational cost affordable, so that simulations of the same type as those hitherto carried out using heuristic formulas for the assessment of the energy barriers can now be performed, at the same computational cost, using more rigorously calculated barriers. This method opens the way to properly treating more complex problems, such as the case of self-interstitial cluster formation, in an atomistic kinetic Monte Carlo framework.

Modelling radiation-induced phase changes in binary FeCu and ternary FeCuNi alloys using an artificial intelligence-based atomistic kinetic Monte Carlo approach

Energy Technology Data Exchange (ETDEWEB)

Castin, N. [Structural Materials Group, Nuclear Materials Science Institute, Kernenergie Centre d' Etude de l' Energie Nucleaire (SCK CEN), Studiecentrum voor, Boeretang 200, 2400 Mol (Belgium); Physique des Solides Irradies et des Nanostructures (PSIN), Universite Libre de Bruxelles (ULB), Boulevard du Triomphe CP234, 1050 Brussels (Belgium); Malerba, L. [Structural Materials Group, Nuclear Materials Science Institute, Kernenergie Centre d' Etude de l' Energie Nucleaire (SCK CEN), Studiecentrum voor, Boeretang 200, 2400 Mol (Belgium)], E-mail: lmalerba@sckcen.be; Bonny, G. [Structural Materials Group, Nuclear Materials Science Institute, Kernenergie Centre d' Etude de l' Energie Nucleaire (SCK CEN), Studiecentrum voor, Boeretang 200, 2400 Mol (Belgium); Laboratory of Theoretical Physics, Universiteit Gent, Proeftuinstraat 86, B-9000 Gent (Belgium); Pascuet, M.I. [Structural Materials Group, Nuclear Materials Science Institute, Kernenergie Centre d' Etude de l' Energie Nucleaire (SCK CEN), Studiecentrum voor, Boeretang 200, 2400 Mol (Belgium); CAC-CNEA, Departamento de Materiales, Avda. Gral. Paz 1499, 1650 San Martin, Pcia. Buenos Aires (Argentina); CONICET, Avda. Rivadavia 1917, 1033 Buenos Aires (Argentina); Hou, M. [Physique des Solides Irradies et des Nanostructures (PSIN), Universite Libre de Bruxelles (ULB), Boulevard du Triomphe CP234, 1050 Brussels (Belgium)

2009-09-15

We apply a novel atomistic kinetic Monte Carlo model, which includes local chemistry and relaxation effects when assessing the migration energy barriers of point defects, to the study of the microchemical evolution driven by vacancy diffusion in FeCu and FeCuNi alloys. These alloys are of importance for nuclear applications because Cu precipitation, enhanced by the presence of Ni, is one of the main causes of hardening and embrittlement in reactor pressure vessel steels used in existing nuclear power plants. Local chemistry and relaxation effects are introduced using artificial intelligence techniques, namely a conveniently trained artificial neural network, to calculate the migration energy barriers of vacancies as functions of the local atomic configuration. We prove, through a number of results, that the use of the neural network is fully equivalent to calculating the migration energy barriers on-the-fly, using computationally expensive methods such as nudged elastic bands with an interatomic potential. The use of the neural network makes the computational cost affordable, so that simulations of the same type as those hitherto carried out using heuristic formulas for the assessment of the energy barriers can now be performed, at the same computational cost, using more rigorously calculated barriers. This method opens the way to properly treating more complex problems, such as the case of self-interstitial cluster formation, in an atomistic kinetic Monte Carlo framework.

Systems, methods and computer-readable media to model kinetic performance of rechargeable electrochemical devices

Science.gov (United States)

Gering, Kevin L.

2013-01-01

A system includes an electrochemical cell, monitoring hardware, and a computing system. The monitoring hardware samples performance characteristics of the electrochemical cell. The computing system determines cell information from the performance characteristics. The computing system also analyzes the cell information of the electrochemical cell with a Butler-Volmer (BV) expression modified to determine exchange current density of the electrochemical cell by including kinetic performance information related to pulse-time dependence, electrode surface availability, or a combination thereof. A set of sigmoid-based expressions may be included with the modified-BV expression to determine kinetic performance as a function of pulse time. The determined exchange current density may be used with the modified-BV expression, with or without the sigmoid expressions, to analyze other characteristics of the electrochemical cell. Model parameters can be defined in terms of cell aging, making the overall kinetics model amenable to predictive estimates of cell kinetic performance along the aging timeline.

Hybrid Fluid/Kinetic Modeling Of Magnetized High Energy Density Plasmas

Science.gov (United States)

Hansen, David; Held, Eric; King, Jacob; Stoltz, Peter; Masti, Robert; Srinivasan, Bhuvana

2017-10-01

MHD modeling with an equation of state (EOS) of the Rayleigh-Taylor (RT) instabily in Z indicates that it is seeded by the electro-thermal instability. Large thermodynamic drives associated with gradients at the interface between the liner and the coronal regions distort distribution functions and likely lead to non-local transport effects in a plasma which varies from weakly to strongly coupled. In this work, we discuss using effective potential theory along with a Chapman-Ensksog-like (CEL) formalism to develop hybrid fluid/kinetic modeling capabilities for these plasmas. Effective potential theory addresses the role of Coulomb collisions on transport across coupling regimes and the CEL approach bridges the gap between full-blow kinetic simulations and the EOS tables, which only depend locally on density and temperature. Quantitative results on the Spitzer problem across coupling coupling regimes will be presented as a first step. DOE Grant No. DE-SC0016525.

Onset of rigor mortis is earlier in red muscle than in white muscle.

Science.gov (United States)

Kobayashi, M; Takatori, T; Nakajima, M; Sakurada, K; Hatanaka, K; Ikegaya, H; Matsuda, Y; Iwase, H

2000-01-01

Rigor mortis is thought to be related to falling ATP levels in muscles postmortem. We measured rigor mortis as tension determined isometrically in three rat leg muscles in liquid paraffin kept at 37 degrees C or 25 degrees C--two red muscles, red gastrocnemius (RG) and soleus (SO) and one white muscle, white gastrocnemius (WG). Onset, half and full rigor mortis occurred earlier in RG and SO than in WG both at 37 degrees C and at 25 degrees C even though RG and WG were portions of the same muscle. This suggests that rigor mortis directly reflects the postmortem intramuscular ATP level, which decreases more rapidly in red muscle than in white muscle after death. Rigor mortis was more retarded at 25 degrees C than at 37 degrees C in each type of muscle.

Modeling of radiocesium transport kinetics in system water-aquatic plants

International Nuclear Information System (INIS)

Svadlenkova, M.

1988-01-01

Compartment models were used to describe the kinetics of the transport of radionuclides in the system water-biomass of aquatic plants. Briefly described are linear models and models with time variable parameters. The model was tested using data from a locality in the environs of the Bohunice nuclear power plant. Cladophora glomerata algae were the monitored plants, 137 Cs the monitored radionuclide. The models may be used when aquatic plants serve as bioindicators of the radioactive contamination of surface waters, for monitoring the transport of radionuclides in food chains. (M.D.). 10 refs

Succinate overproduction: A case study of computational strain design using a comprehensive Escherichia coli kinetic model

Directory of Open Access Journals (Sweden)

Ali eKhodayari

2015-01-01

Full Text Available Computational strain design prediction accuracy has been the focus for many recent efforts through the selective integration of kinetic information into metabolic models. In general, kinetic model prediction quality is determined by the range and scope of genetic and/or environmental perturbations used during parameterization. In this effort, we apply the k-OptForce procedure on a kinetic model of E. coli core metabolism constructed using the Ensemble Modeling (EM method and parameterized using multiple mutant strains data under aerobic respiration with glucose as the carbon source. Minimal interventions are identified that improve succinate yield under both aerobic and anaerobic conditions to test the fidelity of model predictions under both genetic and environmental perturbations. Under aerobic condition, k-OptForce identifies interventions that match existing experimental strategies pointing at a number of unexplored flux redirections such as routing glyoxylate flux through the glycerate metabolism to improve succinate yield. Many of the identified interventions rely on the kinetic descriptions and would not be discoverable by a purely stoichiometric description. In contrast, under fermentative (anaerobic conditions, k-OptForce fails to identify key interventions including up-regulation of anaplerotic reactions and elimination of competitive fermentative products. This is due to the fact that the pathways activated under anaerobic conditions were not properly parameterized as only aerobic flux data were used in the model construction. This study shed light on the importance of condition-specific model parameterization and provides insight onto how to augment kinetic models so as to correctly respond to multiple environmental perturbations.

Modelling of elementary kinetics of H2 and CO oxidation on ceria pattern cells

International Nuclear Information System (INIS)

Patel, HC; Tabish, AN; Aravind, PV

2015-01-01

Elementary kinetic mechanisms of fuel oxidation on ceria have not been dealt with in detail in literature. An elementary kinetic model is developed considering charge transfer and adsorption steps for electrochemical H 2 and CO oxidation on ceria. The reaction chemistry is solved by fitting previously obtained impedance spectra for H 2 and CO oxidation on ceria. The rate determining step is found to be the charge transfer rather than the adsorption for both H 2 and CO. A method is presented to extend the kinetics obtained from pattern anodes to macroscopic simulations in which the activation overvoltage can be calculated on the basis of elementary kinetics.

Beyond mean-field approximations for accurate and computationally efficient models of on-lattice chemical kinetics

Science.gov (United States)

Pineda, M.; Stamatakis, M.

2017-07-01

Modeling the kinetics of surface catalyzed reactions is essential for the design of reactors and chemical processes. The majority of microkinetic models employ mean-field approximations, which lead to an approximate description of catalytic kinetics by assuming spatially uncorrelated adsorbates. On the other hand, kinetic Monte Carlo (KMC) methods provide a discrete-space continuous-time stochastic formulation that enables an accurate treatment of spatial correlations in the adlayer, but at a significant computation cost. In this work, we use the so-called cluster mean-field approach to develop higher order approximations that systematically increase the accuracy of kinetic models by treating spatial correlations at a progressively higher level of detail. We further demonstrate our approach on a reduced model for NO oxidation incorporating first nearest-neighbor lateral interactions and construct a sequence of approximations of increasingly higher accuracy, which we compare with KMC and mean-field. The latter is found to perform rather poorly, overestimating the turnover frequency by several orders of magnitude for this system. On the other hand, our approximations, while more computationally intense than the traditional mean-field treatment, still achieve tremendous computational savings compared to KMC simulations, thereby opening the way for employing them in multiscale modeling frameworks.

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

Science.gov (United States)

Bradford, Scott A; Torkzaban, Saeed; Leij, Feike; Simunek, Jiri

2015-10-01

We present continuum models to describe colloid release in the subsurface during transient physicochemical conditions. Our modeling approach relates the amount of colloid release to changes in the fraction of the solid surface area that contributes to retention. Equilibrium, kinetic, equilibrium and kinetic, and two-site kinetic models were developed to describe various rates of colloid release. These models were subsequently applied to experimental colloid release datasets to investigate the influence of variations in ionic strength (IS), pH, cation exchange, colloid size, and water velocity on release. Various combinations of equilibrium and/or kinetic release models were needed to describe the experimental data depending on the transient conditions and colloid type. Release of Escherichia coli D21g was promoted by a decrease in solution IS and an increase in pH, similar to expected trends for a reduction in the secondary minimum and nanoscale chemical heterogeneity. The retention and release of 20nm carboxyl modified latex nanoparticles (NPs) were demonstrated to be more sensitive to the presence of Ca(2+) than D21g. Specifically, retention of NPs was greater than D21g in the presence of 2mM CaCl2 solution, and release of NPs only occurred after exchange of Ca(2+) by Na(+) and then a reduction in the solution IS. These findings highlight the limitations of conventional interaction energy calculations to describe colloid retention and release, and point to the need to consider other interactions (e.g., Born, steric, and/or hydration forces) and/or nanoscale heterogeneity. Temporal changes in the water velocity did not have a large influence on the release of D21g for the examined conditions. This insensitivity was likely due to factors that reduce the applied hydrodynamic torque and/or increase the resisting adhesive torque; e.g., macroscopic roughness and grain-grain contacts. Our analysis and models improve our understanding and ability to describe the amounts

Modelling of thermal degradation kinetics of ascorbic acid in ...

African Journals Online (AJOL)

Ascorbic acid (vitamin C) loss in thermally treated pawpaw and potato was modelled mathematically. Isothermal experiments in the temperature range of 50 -80 oC for the drying of pawpaw and 60 -100 oC for the blanch-drying of potato were utilized to determine the kinetics of ascorbic acid loss in both fruit and vegetable.

New model for colour kinetics of plum under infrared vacuum condition and microwave drying.

Science.gov (United States)

Chayjan, Reza Amiri; Alaei, Behnam

2016-01-01

Quality of dried foods is affected by the drying method and physiochemical changes in tissue. The drying method affects properties such as colour. The colour of processed food is one of the most important quality indices and plays a determinant role in consumer acceptability of food materials and the processing method. The colour of food materials can be used as an indirect factor to determine changes in quality, since it is simpler and faster than chemical methods. The study focused on the kinetics of colour changes of plum slices, under infrared vacuum and microwave conditions. Drying the samples was implemented at the absolute pressures of 20 and 60 kPa, drying temperatures of 50 and 60°C and microwave power of 90, 270, 450 and 630 W. Colour changes were quantified by the tri-stimulus L* (whiteness/darkness), a* (redness/greenness) and b* (yellowness/blueness) model, which is an international standard for color measurement developed by the Commission Internationale d'Eclairage (CIE). These values were also used to calculate total colour change (∆E), chroma, hue angle, and browning index (BI). A new model was used for mathematical modelling of colour change kinetics. The drying process changed the colour parameters of L*, a*, and b*, causing a colour shift toward the darker region. The values of L* and hue angle decreased, whereas the values of a*, b*, ∆E, chroma and browning index increased during exposure to infrared vacuum conditions and microwave drying. Comparing the results obtained using the new model with two conventional models of zero-order and first-order kinetics indicated that the new model presented more compatibility with the data of colour kinetics for all colour parameters and drying conditions. All kinetic changes in colour parameters can be explained by the new model presented in this study. The hybrid drying system included infrared vacuum conditions and microwave power for initial slow drying of plum slices and provided the desired

Kinetic Models for Adiabatic Reversible Expansion of a Monatomic Ideal Gas.

Science.gov (United States)

Chang, On-Kok

1983-01-01

A fixed amount of an ideal gas is confined in an adiabatic cylinder and piston device. The relation between temperature and volume in initial/final phases can be derived from the first law of thermodynamics. However, the relation can also be derived based on kinetic models. Several of these models are discussed. (JN)

Finite element modelling of the oxidation kinetics of Zircaloy-4 with a controlled metal-oxide interface and the influence of growth stress

International Nuclear Information System (INIS)

Zumpicchiat, Guillaume; Pascal, Serge; Tupin, Marc; Berdin-Méric, Clotilde

2015-01-01

Highlights: We developed two finite element models of zirconium-based alloy oxidation using the CEA Cast3M code to simulate the oxidation kinetics of Zircaloy-4: the diffuse interface model and the sharp interface model. We also studied the effect of stresses on the oxidation kinetics. The main results are: • Both models lead to parabolic oxidation kinetics in agreement with the Wagner’s theory. • The modellings enable to calculate the stress distribution in the oxide as well as in the metal. • A strong effect of the hydrostatic stress on the oxidation kinetics has been evidenced. • The stress gradient effect changes the parabolic kinetics into a sub-parabolic law closer to the experimental kinetics because of the stress gradient itself, but also because of the growth stress increase with the oxide thickness. - Abstract: Experimentally, zirconium-based alloys oxidation kinetics is sub-parabolic, by contrast with the Wagner theory which predicts a parabolic kinetics. Two finite element models have been developed to simulate this phenomenon: the diffuse interface model and the sharp interface model. Both simulate parabolic oxidation kinetics. The growth stress effects on oxygen diffusion are studied to try to explain the gap between theory and experience. Taking into account the influence of the hydrostatic stress and its gradient into the oxygen flux expression, sub-parabolic oxidation kinetics have been simulated. The sub-parabolic behaviour of the oxidation kinetics can be explained by a non-uniform compressive stress level into the oxide layer.

Compartmental modeling alternatives for kinetic analysis of pet neurotransmitter receptor studies

International Nuclear Information System (INIS)

Koeppe, R.A.

1991-01-01

With the increased interest in studying neurotransmitter and receptor function in vivo, imaging procedures using positron emission tomography have presented new challenges for kinetic modeling and analysis of data. The in vivo behavior of radiolabeled markers for examining these neurotransmitter systems can be quite complex and, therefore, the implementation of compartmental models for data analysis is similarly complex. Often, the variability in the estimates of model parameters representing neurotransmitter or receptor densities, association and dissociation rates, or rates of incorporation or turnover does not permit reliable interpretation of the data. When less complex analyses are used, these model parameters may be biased and thus also do not yield the information being sought. Examination of trade-offs between uncertainty and bias in the parameters of interest may be used to select a compartmental model configuration with an appropriate level of complexity. Modeling alternatives will be discussed for radioligands with varying kinetic properties, such as those that bind reversibly and rapidly and others that bind nearly irreversibly. Specific problems, such as those occurring when a radioligand is open-quotes flow limitedclose quotes also will be discussed

Hot kinetic model as a guide to improve organic photovoltaic materials.

Science.gov (United States)

Sosorev, Andrey Yu; Godovsky, Dmitry Yu; Paraschuk, Dmitry Yu

2018-01-31

The modeling of organic solar cells (OSCs) can provide a roadmap for their further improvement. Many OSC models have been proposed in recent years; however, the impact of the key intermediates from photons to electricity-hot charge-transfer (CT) states-on the OSC efficiency is highly ambiguous. In this study, we suggest an analytical kinetic model for OSC that considers a two-step charge generation via hot CT states. This hot kinetic model allowed us to evaluate the impact of different material parameters on the OSC performance: the driving force for charge separation, optical bandgap, charge mobility, geminate recombination rate, thermalization rate, average electron-hole separation distance in the CT state, dielectric permittivity, reorganization energy and charge delocalization. In contrast to a widespread trend of lowering the material bandgap, the model predicts that this approach is only efficient along with improvement of the other material properties. The most promising ways to increase the OSC performance are decreasing the reorganization energy, i.e., an energy change accompanying CT from the donor molecule to the acceptor, increasing the dielectric permittivity and charge delocalization. The model suggests that there are no fundamental limitations that can prevent achieving the OSC efficiency above 20%.

An new MHD/kinetic model for exploring energetic particle production in macro-scale systems

Science.gov (United States)

Drake, J. F.; Swisdak, M.; Dahlin, J. T.

2017-12-01

A novel MHD/kinetic model is being developed to explore magneticreconnection and particle energization in macro-scale systems such asthe solar corona and the outer heliosphere. The model blends the MHDdescription with a macro-particle description. The rationale for thismodel is based on the recent discovery that energetic particleproduction during magnetic reconnection is controlled by Fermireflection and Betatron acceleration and not parallel electricfields. Since the former mechanisms are not dependent on kineticscales such as the Debye length and the electron and ion inertialscales, a model that sheds these scales is sufficient for describingparticle acceleration in macro-systems. Our MHD/kinetic model includesmacroparticles laid out on an MHD grid that are evolved with the MHDfields. Crucially, the feedback of the energetic component on the MHDfluid is included in the dynamics. Thus, energy of the total system,the MHD fluid plus the energetic component, is conserved. The systemhas no kinetic scales and therefore can be implemented to modelenergetic particle production in macro-systems with none of theconstraints associated with a PIC model. Tests of the new model insimple geometries will be presented and potential applications will bediscussed.

Modeling capsid kinetics assembly from the steady state distribution of multi-sizes aggregates

Energy Technology Data Exchange (ETDEWEB)

Hozé, Nathanaël; Holcman, David

2014-01-24

The kinetics of aggregation for particles of various sizes depends on their diffusive arrival and fusion at a specific nucleation site. We present here a mean-field approximation and a stochastic jump model for aggregates at equilibrium. This approach is an alternative to the classical Smoluchowski equations that do not have a close form and are not solvable in general. We analyze these mean-field equations and obtain the kinetics of a cluster formation. Our approach provides a simplified theoretical framework to study the kinetics of viral capsid formation, such as HIV from the self-assembly of the structural proteins Gag.

Kinetic depletion model for pellet ablation

International Nuclear Information System (INIS)

Kuteev, Boris V.

2001-11-01

A kinetic model for depletion effect, which determines pellet ablation when the pellet passes a rational magnetic surface, is formulated. The model predicts a moderate decrease of the ablation rate compared with the earlier considered monoenergy versions [1, 2]. For typical T-10 conditions the ablation rate reduces by a reactor of 2.5 when the 1-mm pellet penetrates through the plasma center. A substantial deceleration of pellets -about 15% per centimeter of low shire rational q region; is predicted. Penetration for Low Field Side and High Field Side injections is considered taking into account modification of the electron distribution function by toroidal magnetic field. It is shown that Shafranov shift and toroidal effects yield the penetration length for HFS injection higher by a factor of 1.5. This fact should be taken into account when plasma-shielding effects on penetration are considered. (author)

Modeling the oxygen uptake kinetics during exercise testing of patients with chronic obstructive pulmonary diseases using nonlinear mixed models

DEFF Research Database (Denmark)

Baty, Florent; Ritz, Christian; van Gestel, Arnoldus

2016-01-01

describe functionality of the R package medrc that extends the framework of the commonly used packages drc and nlme and allows fitting nonlinear mixed effects models for automated nonlinear regression modeling. The methodology was applied to a data set including 6MWT [Formula: see text]O2 kinetics from 61...... patients with chronic obstructive pulmonary disease (disease severity stage II to IV). The mixed effects approach was compared to a traditional curve-by-curve approach. RESULTS: A six-parameter nonlinear regression model was jointly fitted to the set of [Formula: see text]O2 kinetics. Significant...

Smouldering Combustion of Soil Organic Matter: Inverse Modelling of the Thermal and Oxidative Degradation Kinetics

Science.gov (United States)

Huang, Xinyan; Rein, Guillermo

2013-04-01

Smouldering combustion of soil organic matter (SOM) such as peatlands leads to the largest fires on Earth and posses a possible positive feedback mechanism to climate change. In this work, a kinetic model, including 3-step chemical reactions and 1-step water evaporation is proposed to describe drying, pyrolysis and oxidation behaviour of peat. Peat is chosen as the most important type of SOM susceptible to smoudering, and a Chinese boreal peat sample is selected from the literature. A lumped model of mass loss based on four Arrhenius-type reactions is developed to predict its thermal and oxidative degradation under a range of heating rates. A genetic algorithm is used to solve the inverse problem, and find a group of kinetic and stoichiometric parameters for this peat that provides the best match to the thermogravimetric (TG) data from literature. A multi-objective fitness function is defined using the measurements of both mass loss and mass-loss rate in inert and normal atmospheres under a range of heating rates. Piece-wise optimization is conducted to separate the low temperature drying (450 K). Modelling results shows the proposed 3-step chemistry is the unique simplest scheme to satisfy all given TG data of this particular peat type. Afterward, this kinetic model and its kinetic parameters are incorporated into a simple one-dimensional species model to study the relative position of each reaction inside a smoulder front. Computational results show that the species model agrees with experimental observations. This is the first time that the smouldering kinetics of SOM is explained and predicted, thus helping to understanding this important natural and widespread phenomenon.

Effects of different per translational kinetics on the dynamics of a core circadian clock model.

Science.gov (United States)

Nieto, Paula S; Revelli, Jorge A; Garbarino-Pico, Eduardo; Condat, Carlos A; Guido, Mario E; Tamarit, Francisco A

2015-01-01

Living beings display self-sustained daily rhythms in multiple biological processes, which persist in the absence of external cues since they are generated by endogenous circadian clocks. The period (per) gene is a central player within the core molecular mechanism for keeping circadian time in most animals. Recently, the modulation PER translation has been reported, both in mammals and flies, suggesting that translational regulation of clock components is important for the proper clock gene expression and molecular clock performance. Because translational regulation ultimately implies changes in the kinetics of translation and, therefore, in the circadian clock dynamics, we sought to study how and to what extent the molecular clock dynamics is affected by the kinetics of PER translation. With this objective, we used a minimal mathematical model of the molecular circadian clock to qualitatively characterize the dynamical changes derived from kinetically different PER translational mechanisms. We found that the emergence of self-sustained oscillations with characteristic period, amplitude, and phase lag (time delays) between per mRNA and protein expression depends on the kinetic parameters related to PER translation. Interestingly, under certain conditions, a PER translation mechanism with saturable kinetics introduces longer time delays than a mechanism ruled by a first-order kinetics. In addition, the kinetic laws of PER translation significantly changed the sensitivity of our model to parameters related to the synthesis and degradation of per mRNA and PER degradation. Lastly, we found a set of parameters, with realistic values, for which our model reproduces some experimental results reported recently for Drosophila melanogaster and we present some predictions derived from our analysis.

Integrated stoichiometric, thermodynamic and kinetic modelling of steady state metabolism.

Science.gov (United States)

Fleming, R M T; Thiele, I; Provan, G; Nasheuer, H P

2010-06-07

The quantitative analysis of biochemical reactions and metabolites is at frontier of biological sciences. The recent availability of high-throughput technology data sets in biology has paved the way for new modelling approaches at various levels of complexity including the metabolome of a cell or an organism. Understanding the metabolism of a single cell and multi-cell organism will provide the knowledge for the rational design of growth conditions to produce commercially valuable reagents in biotechnology. Here, we demonstrate how equations representing steady state mass conservation, energy conservation, the second law of thermodynamics, and reversible enzyme kinetics can be formulated as a single system of linear equalities and inequalities, in addition to linear equalities on exponential variables. Even though the feasible set is non-convex, the reformulation is exact and amenable to large-scale numerical analysis, a prerequisite for computationally feasible genome scale modelling. Integrating flux, concentration and kinetic variables in a unified constraint-based formulation is aimed at increasing the quantitative predictive capacity of flux balance analysis. Incorporation of experimental and theoretical bounds on thermodynamic and kinetic variables ensures that the predicted steady state fluxes are both thermodynamically and biochemically feasible. The resulting in silico predictions are tested against fluxomic data for central metabolism in Escherichia coli and compare favourably with in silico prediction by flux balance analysis. Copyright (c) 2010 Elsevier Ltd. All rights reserved.

Extension of the quantum-kinetic model to lunar and Mars return physics

Energy Technology Data Exchange (ETDEWEB)

Liechty, D. S. [Aerothermodynamics Branch, NASA Langley Research Center, Hampton, Virginia 23681 (United States); Lewis, M. J. [Department of Aerospace Engineering, University of Maryland, College Park, Maryland 20742 (United States)

2014-02-15

The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high-mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. A recently introduced molecular-level chemistry model, the quantum-kinetic, or Q-K, model that predicts reaction rates for gases in thermal equilibrium and non-equilibrium using only kinetic theory and fundamental molecular properties, is extended in the current work to include electronic energy level transitions and reactions involving charged particles. Like the Q-K procedures for neutral species chemical reactions, these new models are phenomenological procedures that aim to reproduce the reaction/transition rates but do not necessarily capture the exact physics. These engineering models are necessarily efficient due to the requirement to compute billions of simulated collisions in direct simulation Monte Carlo (DSMC) simulations. The new models are shown to generally agree within the spread of reported transition and reaction rates from the literature for near equilibrium conditions.

A unified approach to model uptake kinetics of trace elements in complex aqueous – solid solution systems

International Nuclear Information System (INIS)

Thien, Bruno M.J.; Kulik, Dmitrii A.; Curti, Enzo

2014-01-01

Highlights: • There are several models able to describe trace element partitioning in growing minerals. • To describe complex systems, those models must be embedded in a geochemical code. • We merged two models into a unified one suitable for implementation in a geochemical code. • This unified model was tested against coprecipitation experimental data. • We explored how our model reacts to solution depletion effects. - Abstract: Thermodynamics alone is usually not sufficient to predict growth-rate dependencies of trace element partitioning into host mineral solid solutions. In this contribution, two uptake kinetic models were analyzed that are promising in terms of mechanistic understanding and potential for implementation in geochemical modelling codes. The growth Surface Entrapment Model (Watson, 2004) and the Surface Reaction Kinetic Model (DePaolo, 2011) were shown to be complementary, and under certain assumptions merged into a single analytical expression. This Unified Uptake Kinetics Model was implemented in GEMS3K and GEM-Selektor codes ( (http://gems.web.psi.ch)), a Gibbs energy minimization package for geochemical modelling. This implementation extends the applicability of the unified uptake kinetics model to accounting for non-trivial factors influencing the trace element partitioning into solid solutions, such as the changes in aqueous solution composition and speciation, or the depletion effects in closed geochemical systems

Material Balance And Reaction Kinetics Modeling For Penex Isomerization Process In Daura Refinery

Directory of Open Access Journals (Sweden)

Hamadi Adel Sharif

2017-01-01

Full Text Available Penex Deisohexanizer isomerization of light straight run naphtha is a significant process for petroleum refining and proved to be effective technology to produce gasoline components with a high octane number. Modeling of the chemical kinetic reactions is an important tool because it is a better tool for optimization of the experimental data into parameters used for industrial reactors. The present study deals on the isomerization process in Daura refinery. Material balance calculations were done mathematically on the unit for the kinetics prediction purpose. A kinetic mathematical model was derived for the prediction rate constants K1 and K2 and activation energy Ea at operating temperatures range 120-180°C. According to the model, the results show that with increasing of temperature leads to increased K1 directly, where the K2 values proportional inversely. The activation energy results show that Ea1(nC6

Estimation of the time since death--reconsidering the re-establishment of rigor mortis.