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Sample records for hybrid kinetic model

  1. Controllability in hybrid kinetic equations modeling nonequilibrium multicellular systems.

    Science.gov (United States)

    Bianca, Carlo

    2013-01-01

    This paper is concerned with the derivation of hybrid kinetic partial integrodifferential equations that can be proposed for the mathematical modeling of multicellular systems subjected to external force fields and characterized by nonconservative interactions. In order to prevent an uncontrolled time evolution of the moments of the solution, a control operator is introduced which is based on the Gaussian thermostat. Specifically, the analysis shows that the moments are solution of a Riccati-type differential equation.

  2. Hybrid fluid/kinetic model for parallel heat conduction

    Energy Technology Data Exchange (ETDEWEB)

    Callen, J.D.; Hegna, C.C.; Held, E.D. [Univ. of Wisconsin, Madison, WI (United States)

    1998-12-31

    It is argued that in order to use fluid-like equations to model low frequency ({omega} < {nu}) phenomena such as neoclassical tearing modes in low collisionality ({nu} < {omega}{sub b}) tokamak plasmas, a Chapman-Enskog-like approach is most appropriate for developing an equation for the kinetic distortion (F) of the distribution function whose velocity-space moments lead to the needed fluid moment closure relations. Further, parallel heat conduction in a long collision mean free path regime can be described through a combination of a reduced phase space Chapman-Enskog-like approach for the kinetics and a multiple-time-scale analysis for the fluid and kinetic equations.

  3. 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.

  4. Application of a hybrid kinetic-continuum solver to the near wall modelling

    Science.gov (United States)

    Rovenskaya, O.; Croce, G.

    2014-11-01

    A hybrid method dynamically coupling the direct numerical solution of the S-model kinetic equation and Navier-Stokes equations is applied to a numerical simulation of the flow through the channel of a finite length due to arbitrarily pressure ratios and for a wide range of Knudsen number. The decomposition of the physical domain into kinetic and hydrodynamic sub-domains is updated at each time step. The solution is advanced in time simultaneously in both kinetic and hydrodynamic domains: the coupling is achieved by matching half fluxes at the interface of the kinetic and Navier-Stokes domains, thus taking care of the conservation of momentum, energy and mass through the interface. Solver efficiency is increased via MPI (Message Passing Interface) parallelization. Accuracy and reliability of the method, for different decomposition criteria, are assessed via comparison with a pure kinetic solution.

  5. Effect of nonlinearity in hybrid kinetic Monte Carlo-continuum models.

    Science.gov (United States)

    Balter, Ariel; Lin, Guang; Tartakovsky, Alexandre M

    2012-01-01

    Recently there has been interest in developing efficient ways to model heterogeneous surface reactions with hybrid computational models that couple a kinetic Monte Carlo (KMC) model for a surface to a finite-difference model for bulk diffusion in a continuous domain. We consider two representative problems that validate a hybrid method and show that this method captures the combined effects of nonlinearity and stochasticity. We first validate a simple deposition-dissolution model with a linear rate showing that the KMC-continuum hybrid agrees with both a fully deterministic model and its analytical solution. We then study a deposition-dissolution model including competitive adsorption, which leads to a nonlinear rate, and show that in this case the KMC-continuum hybrid and fully deterministic simulations do not agree. However, we are able to identify the difference as a natural result of the stochasticity coming from the KMC surface process. Because KMC captures inherent fluctuations, we consider it to be more realistic than a purely deterministic model. Therefore, we consider the KMC-continuum hybrid to be more representative of a real system.

  6. A linear dispersion relation for the hybrid kinetic-ion/fluid-electron model of plasma physics

    CERN Document Server

    Told, Daniel; Astfalk, Patrick; Jenko, Frank

    2016-01-01

    A dispersion relation for a commonly used hybrid model of plasma physics is developed, which combines fully kinetic ions and a massless-electron fluid description. Although this model and variations of it have been used to describe plasma phenomena for about 40 years, to date there exists no general dispersion relation to describe the linear wave physics contained in the model. Previous efforts along these lines are extended here to retain arbitrary wave propagation angles, temperature anisotropy effects, as well as additional terms in the generalized Ohm's law which determines the electric field. A numerical solver for the dispersion relation is developed, and linear wave physics is benchmarked against solutions of a full Vlasov-Maxwell dispersion relation solver. This work opens the door to a more accurate interpretation of existing and future wave and turbulence simulations using this type of hybrid model.

  7. Hybrid dynamic modeling of Escherichia coli central metabolic network combining Michaelis–Menten and approximate kinetic equations

    DEFF Research Database (Denmark)

    Costa, Rafael S.; Machado, Daniel; Rocha, Isabel

    2010-01-01

    , represent nowadays the limiting factor in the construction of such models. In this study, we compare four alternative modeling approaches based on Michaelis–Menten kinetics for the bi-molecular reactions and different types of simplified rate equations for the remaining reactions (generalized mass action...... using the hybrid model composed of Michaelis–Menten and the approximate lin-log kinetics indicate that this is a possible suitable approach to model complex large-scale networks where the exact rate laws are unknown....

  8. 3D-macroporous hybrid scaffolds for tissue engineering: Network design and mathematical modeling of the degradation kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Mansur, Herman S., E-mail: hmansur@demet.ufmg.br [Department of Metallurgical and Materials Engineering, Laboratory of Biomaterials and Tissue Engineering, Federal University of Minas Gerais (Brazil); Costa, Hermes S. [Department of Materials Engineering, CEFET-MG (Brazil); Mansur, Alexandra A.P.; Pereira, Marivalda [Department of Metallurgical and Materials Engineering, Laboratory of Biomaterials and Tissue Engineering, Federal University of Minas Gerais (Brazil)

    2012-04-01

    In the present study it is reported the synthesis, characterization and subsequent degradation performance of organic-inorganic hybrid systems chemically modified by bi-functional crosslinker (glutaraldehyde, GA). The hybrids were prepared by combining 70% poly (vinyl alcohol) and 30% bioactive glass (58SiO{sub 2}-33CaO-9P{sub 2}O{sub 5}, BaG) via sol-gel route using foaming-casting method producing different macroporous tri-dimensional scaffolds depending on the degree of network crosslinking. The in vitro degradation kinetics was evaluated by measuring the mass loss upon soaking into de-ionized water at 37 Degree-Sign C for up to 21 days and different mathematical models were tested. The PVA/BaG hybrids scaffolds properties 'as-synthesized' and after the degradation process were extensively characterized by Fourier Transform Infrared Spectroscopy (FTIR), Scanning Electron Microscopy (SEM), mechanical compressing tests and X-ray Micro-computed Tomography analysis ({mu}CT). The results have clearly shown the effectiveness of tailoring the PVA/BaG hybrids properties and degradation kinetics mechanisms by chemically engineering the structure at nano-order level using different concentrations of the crosslinker. Moreover, these hybrid crosslinked nanostructures have shown 3D hierarchical pore size with interconnected architecture within the range of 10-450 {mu}m for potential use in the field of bone regenerative medicine. Highlights: Black-Right-Pointing-Pointer Hybrid scaffolds 70% polyvinyl alcohol-30%/bioactive glass (58SiO{sub 2}-33CaO-9P{sub 2}O{sub 5}). Black-Right-Pointing-Pointer 3D-Macropore nanostructure engineered by covalent chemical crosslinker. Black-Right-Pointing-Pointer Pore size distribution and mechanical properties comparable to cancellous bone. Black-Right-Pointing-Pointer Analysis of degradation kinetics and mechanism using five mathematical models. Black-Right-Pointing-Pointer hybrid potentially appropriate for bone tissue

  9. Hybrid dynamic modeling of Escherichia coli central metabolic network combining Michaelis-Menten and approximate kinetic equations.

    Science.gov (United States)

    Costa, Rafael S; Machado, Daniel; Rocha, Isabel; Ferreira, Eugénio C

    2010-05-01

    The construction of dynamic metabolic models at reaction network level requires the use of mechanistic enzymatic rate equations that comprise a large number of parameters. The lack of knowledge on these equations and the difficulty in the experimental identification of their associated parameters, represent nowadays the limiting factor in the construction of such models. In this study, we compare four alternative modeling approaches based on Michaelis-Menten kinetics for the bi-molecular reactions and different types of simplified rate equations for the remaining reactions (generalized mass action, convenience kinetics, lin-log and power-law). Using the mechanistic model for Escherichia coli central carbon metabolism as a benchmark, we investigate the alternative modeling approaches through comparative simulations analyses. The good dynamic behavior and the powerful predictive capabilities obtained using the hybrid model composed of Michaelis-Menten and the approximate lin-log kinetics indicate that this is a possible suitable approach to model complex large-scale networks where the exact rate laws are unknown. 2010 Elsevier Ireland Ltd. All rights reserved.

  10. Study of the ion kinetic effects in ICF run-away burn using a quasi-1D hybrid model

    Science.gov (United States)

    Huang, C.-K.; Molvig, K.; Albright, B. J.; Dodd, E. S.; Vold, E. L.; Kagan, G.; Hoffman, N. M.

    2017-02-01

    The loss of fuel ions in the Gamow peak and other kinetic effects related to the α particles during ignition, run-away burn, and disassembly stages of an inertial confinement fusion D-T capsule are investigated with a quasi-1D hybrid volume ignition model that includes kinetic ions, fluid electrons, Planckian radiation photons, and a metallic pusher. The fuel ion loss due to the Knudsen effect at the fuel-pusher interface is accounted for by a local-loss model by Molvig et al. [Phys. Rev. Lett. 109, 095001 (2012)] with an albedo model for ions returning from the pusher wall. The tail refilling and relaxation of the fuel ion distribution are captured with a nonlinear Fokker-Planck solver. Alpha heating of the fuel ions is modeled kinetically while simple models for finite alpha range and electron heating are used. This dynamical model is benchmarked with a 3 T hydrodynamic burn model employing similar assumptions. For an energetic pusher (˜40 kJ) that compresses the fuel to an areal density of ˜1.07 g/cm 2 at ignition, the simulation shows that the Knudsen effect can substantially limit ion temperature rise in runaway burn. While the final yield decreases modestly from kinetic effects of the α particles, large reduction of the fuel reactivity during ignition and runaway burn may require a higher Knudsen loss rate compared to the rise time of the temperatures above ˜25 keV when the broad D-T Gamow peak merges into the bulk Maxwellian distribution.

  11. Global effects of transmitted shock wave propagation through the Earth's inner magnetosphere: First results from 3-D hybrid kinetic modeling

    Science.gov (United States)

    Lipatov, A. S.; Sibeck, D. G.

    2016-09-01

    We use a new hybrid kinetic model to simulate the response of ring current, outer radiation belt, and plasmaspheric particle populations to impulsive interplanetary shocks. Since particle distributions attending the interplanetary shock waves and in the ring current and radiation belts are non-Maxwellian, wave-particle interactions play a crucial role in energy transport within the inner magnetosphere. Finite gyroradius effects become important in mass loading the shock waves with the background plasma in the presence of higher energy ring current and radiation belt ions and electrons. Initial results show that shocks cause strong deformations in the global structure of the ring current, radiation belt, and plasmasphere. The ion velocity distribution functions at the shock front, in the ring current, and in the radiation belt help us determine energy transport through the Earth's inner magnetosphere.

  12. Kinetics and dynamics of DNA hybridization.

    Science.gov (United States)

    Yin, Yandong; Zhao, Xin Sheng

    2011-11-15

    DNA hybridization, wherein strands of DNA form duplex or larger hybrids through noncovalent, sequence-specific interactions, is one of the most fundamental processes in biology. Developing a better understanding of the kinetic and dynamic properties of DNA hybridization will thus help in the elucidation of molecular mechanisms involved in numerous biochemical processes. Moreover, because DNA hybridization has been widely adapted in biotechnology, its study is invaluable to the development of a range of commercially important processes. In this Account, we examine recent studies of the kinetics and dynamics of DNA hybridization, including (i) intramolecular collision of random coil, single-stranded DNA (ssDNA), (ii) nucleic acid hairpin folding, and (iii) considerations of DNA hybridization from both a global view and a detailed base-by-base view. We also examine the spontaneous single-base-pair flipping in duplex DNA because of its importance to both DNA hybridization and repair. Intramolecular collision of random coil ssDNA, with chemical relaxation times ranging from hundreds of nanoseconds to a few microseconds, is investigated both theoretically and experimentally. The first passage time theory of Szabo, Schulten, and Schulten, which determines the average reaction time of the intrachain collision, was tested. Although it was found to provide an acceptable approximation, a more sophisticated theoretical treatment is desirable. Nucleic acid hairpin folding has been extensively investigated as an important model system of DNA hybridization. The relaxation time of hairpin folding and unfolding strongly depends on the stem length, and it may range from hundreds of microseconds to hundreds of milliseconds. The traditional two-state model has been revised to a multistate model as a result of new experimental observations and theoretical study, and partially folded intermediate states have been introduced to the folding energy landscape. On the other hand, new

  13. Modeling the reaction kinetics of a hydrogen generator onboard a fuel cell -- Electric hybrid motorcycle

    Science.gov (United States)

    Ganesh, Karthik

    Owing to the perceived decline of the fossil fuel reserves in the world and environmental issues like pollution, conventional fuels may be replaced by cleaner alternative fuels. The potential of hydrogen as a fuel in vehicular applications is being explored. Hydrogen as an energy carrier potentially finds applications in internal combustion engines and fuel cells because it is considered a clean fuel and has high specific energy. However, at 6 to 8 per kilogram, not only is hydrogen produced from conventional methods like steam reforming expensive, but also there are storage and handling issues, safety concerns and lack of hydrogen refilling stations across the country. The purpose of this research is to suggest a cheap and viable system that generates hydrogen on demand through a chemical reaction between an aluminum-water slurry and an aqueous sodium hydroxide solution to power a 2 kW fuel cell on a fuel cell hybrid motorcycle. This reaction is essentially an aluminum-water reaction where sodium hydroxide acts as a reaction promoter or catalyst. The Horizon 2000 fuel cell used for this purpose has a maximum hydrogen intake rate of 28 lpm. The study focuses on studying the exothermic reaction between the reactants and proposes a rate law that best describes the rate of generation of hydrogen in connection to the surface area of aluminum available for the certain reaction and the concentration of the sodium hydroxide solution. Further, the proposed rate law is used in the simulation model of the chemical reactor onboard the hybrid motorcycle to determine the hydrogen flow rate to the fuel cell with time. Based on the simulated rate of production of hydrogen from the chemical system, its feasibility of use on different drive cycles is analyzed. The rate of production of hydrogen with a higher concentration of sodium hydroxide and smaller aluminum powder size was found to enable the installation of the chemical reactor on urban cycles with frequent stops and starts

  14. Iminothiazoline-Sulfonamide Hybrids as Jack Bean Urease Inhibitors; Synthesis, Kinetic Mechanism and Computational Molecular Modeling.

    Science.gov (United States)

    Saeed, Aamer; Mahmood, Shams-Ul; Rafiq, Muhammad; Ashraf, Zaman; Jabeen, Farukh; Seo, Sung-Yum

    2016-03-01

    The present work reports the synthesis of several 2-iminothiazoline derivatives of sulfanilamide (3a-j) as inhibitors of jack bean ureases. The title compounds were synthesized by the heterocyclization of sulfanilamide thioureas with propragyl bromide in dry ethanol in the presence of 1,8-Diazabicyclo[5.4.0]undec-7-ene as a base. All of the compounds showed higher urease inhibitory activity than the standard thiourea. The compounds (3h) and (3i) exhibited excellent enzyme inhibitory activity with IC50 0.064 and 0.058 μm, respectively, while IC50 of thiourea is 20.9 μm. The kinetic mechanism analyzed by Dixon plot showed that compound (3h) is a mixed-type inhibitor while (3i) is a competitive one. Docking studies suggested that Asp633, Ala636, His492, Ala440, Lue523, Asp494 and Arg439 are the major interacting residues in the binding site of the protein and may have an instrumental role in the inhibition of enzyme's function. 2-iminothiazoline analogues (3a-j) showed good docking score (-10.6466 to -8.7215 Kcal/mol) and binding energy (London dG ranging from -14.4825 to -10.4087 Kcal/mol) which is far better than the standard thiourea (binding score in S field -4.5790 Kcal/mol London dG -4.7726 Kcal/mol). Our results inferred compound (3i) may serve as a structural model for the design of most potent urease inhibitors.

  15. Hybrid Approach for Modeling Chemical Kinetics and Turbulence Effects on Combustion-Instability Project

    Data.gov (United States)

    National Aeronautics and Space Administration — Combustion instabilities pose a significant technical risk in the development of liquid and solid rocket motors. Much of the effort in modeling combustion...

  16. Investigation of kinetics and thermodynamics of DNA hybridization by means of 2-D fluorescence spectroscopy and soft/hard modeling techniques

    Energy Technology Data Exchange (ETDEWEB)

    Ebrahimi, Sara; Kompany-Zareh, Mohsen, E-mail: kmpz@dr.com

    2016-02-04

    Reversible hybridization reaction plays a key role in fundamental biological processes, in many laboratory techniques, and also in DNA based sensing devices. Comprehensive investigation of this process is, therefore, essential for the development of more sophisticated applications. Kinetics and thermodynamics of the hybridization reaction, as a second order process, are systematically investigated with the aid of the soft and hard chemometric methods. Labeling two complementary 21 mer DNA single strands with FAM and Texas red fluorophores, enabled recording of the florescence excitation−emission matrices during the experiments which led to three-way data sets. The presence of fluorescence resonance energy transfer in excitation and emission modes and the closure in concentration mode, made the three-way data arrays rank deficient. To acquire primary chemical information, restricted Tucker3 as a soft method was employed. Herein a model-based method, hard restricted trilinear decomposition, is introduced for in depth analysis of rank deficient three-way data sets. By employing proposed hard method, the nonlinear model parameters as well as the correct profiles could be estimated. In addition, a simple constraint is presented to extract chemically reasonable output profiles regarding the core elements of restricted Tucker3 model. - Highlights: • Hard restricted trilinear decomposition (HrTD) was introduced for model-based analysis of three-way rank deficient data. • DNA hybridization was investigated by two-dimensional fluorescence spectroscopy and soft/hard multi-way techniques. • Restricted Tucker3 analysis enabled accurate estimation of pure FRET profiles in the hybridized form. • HrTD was successfully employed to estimate kinetic and equilibrium parameters of DNA hybridization system. • The performance of the proposed methods in response to different physical stimuli was successfully evaluated.

  17. Kinetic Space Weather: Toward a Global Hybrid Model of the Polar Ionosphere-Lower Magnetosphere Plasma Transport

    Science.gov (United States)

    Horwitz, James L.

    1996-01-01

    During the indicated period of performance, we had a number of publications concerned with kinetic polar ionosphere-lower magnetosphere plasma transport. For the IUGG 1991-4 Quadrennial Report, we reviewed aspects of U.S. accomplishments concerned with polar plasma transport, among other issues. In another review, we examined the computer simulations of multiple-scale processes in space plasmas, including polar plasma outflow and transport. We also examined specifically multiscale processes in ionospheric outflows. We developed a Generalized Semi-Kinetic(GSK) model for the topside-lower magnetosphere which explored the synergistic action of wave heating and electric potentials in the formation of auroral Ion conics, in particular the "pressure cooker" mechanism. We extended the GSK model all the way down to 120 km and applied this code to illustrate the response of the ionosphere- magnetosphere to soft-electron precipitation and convection-driven frictional ion heating, respectively. Later, the convection-driven heating work was extended to a paper for the Journal of Geophysical Research. In addition to the above full published papers, we also presented the first developments of the coupled fluid-semikinetic model for polar plasma transport during this period. The results from a steady-state treatment were presented, with the second presentation being concerned with the effects of photo-electrons on the polar wind, and the first garnering an outstanding student paper award from the American Geophysical Union. We presented the first results from a time-dependent version of this coupled fluid-semikinetic model.

  18. Investigation of kinetics and thermodynamics of DNA hybridization by means of 2-D fluorescence spectroscopy and soft/hard modeling techniques.

    Science.gov (United States)

    Ebrahimi, Sara; Kompany-Zareh, Mohsen

    2016-02-01

    Reversible hybridization reaction plays a key role in fundamental biological processes, in many laboratory techniques, and also in DNA based sensing devices. Comprehensive investigation of this process is, therefore, essential for the development of more sophisticated applications. Kinetics and thermodynamics of the hybridization reaction, as a second order process, are systematically investigated with the aid of the soft and hard chemometric methods. Labeling two complementary 21 mer DNA single strands with FAM and Texas red fluorophores, enabled recording of the florescence excitation-emission matrices during the experiments which led to three-way data sets. The presence of fluorescence resonance energy transfer in excitation and emission modes and the closure in concentration mode, made the three-way data arrays rank deficient. To acquire primary chemical information, restricted Tucker3 as a soft method was employed. Herein a model-based method, hard restricted trilinear decomposition, is introduced for in depth analysis of rank deficient three-way data sets. By employing proposed hard method, the nonlinear model parameters as well as the correct profiles could be estimated. In addition, a simple constraint is presented to extract chemically reasonable output profiles regarding the core elements of restricted Tucker3 model.

  19. Kinetic models for the release of the anticancer drug doxorubicin from biodegradable polylactide/metal oxide-based hybrids.

    Science.gov (United States)

    Mhlanga, Nikiwe; Ray, Suprakas Sinha

    2015-01-01

    For decades, studies on drug-release kinetics have been an important topic in the field of drug delivery because they provide important insights into the mechanism of drug release from carriers. In this work, polylactide (PLA), doxorubicin (DOX), and metal oxide (MO) (titanium dioxide, magnetic iron oxide, and zinc oxide) spheres were synthesised using the solvent-evaporation technique and were tested for sustained drug release. The efficacy of a dosage system is determined by its ability to deliver the drug at a sustained rate, afford an increased plasma half-life, a minimum exposure of toxic drugs to healthy cells and a high drug pay load. Mathematical models were used to elucidate the release mechanism of the drug from the spheres. The release fitted a zero-order model with a correlation coefficient in the range of 0.9878-0.9891 and the release mechanism followed an anomalous release, meaning drug release was afforded through both diffusion and the dissolution of PLA. Therefore, PLA/DOX/MO released the same amount of drug per unit time. Consequently, the potential for PLA use as a carrier was ascertained. Copyright © 2014 Elsevier B.V. All rights reserved.

  20. Oxidative desulfurization: kinetic modelling.

    Science.gov (United States)

    Dhir, S; Uppaluri, R; Purkait, M K

    2009-01-30

    Increasing environmental legislations coupled with enhanced production of petroleum products demand, the deployment of novel technologies to remove organic sulfur efficiently. This work represents the kinetic modeling of ODS using H(2)O(2) over tungsten-containing layered double hydroxide (LDH) using the experimental data provided by Hulea et al. [V. Hulea, A.L. Maciuca, F. Fajula, E. Dumitriu, Catalytic oxidation of thiophenes and thioethers with hydrogen peroxide in the presence of W-containing layered double hydroxides, Appl. Catal. A: Gen. 313 (2) (2006) 200-207]. The kinetic modeling approach in this work initially targets the scope of the generation of a superstructure of micro-kinetic reaction schemes and models assuming Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms. Subsequently, the screening and selection of above models is initially based on profile-based elimination of incompetent schemes followed by non-linear regression search performed using the Levenberg-Marquardt algorithm (LMA) for the chosen models. The above analysis inferred that Eley-Rideal mechanism describes the kinetic behavior of ODS process using tungsten-containing LDH, with adsorption of reactant and intermediate product only taking place on the catalyst surface. Finally, an economic index is presented that scopes the economic aspects of the novel catalytic technology with the parameters obtained during regression analysis to conclude that the cost factor for the catalyst is 0.0062-0.04759 US $ per barrel.

  1. Kinetic models for the release of the anticancer drug doxorubicin from biodegradable polylactide/metal oxide-based hybrids

    CSIR Research Space (South Africa)

    Mhlanga, N

    2015-01-01

    Full Text Available For decades, studies on drug-release kinetics have been an important topic in the field of drug delivery because they provide important insights into the mechanism of drug release from carriers. In this work, polylactide (PLA), doxorubicin (DOX...

  2. Kinetics of the thermal degradation of Erica arborea by DSC: Hybrid kinetic method

    CERN Document Server

    Cancellieri, Dominique; Rossi, Jean Louis; 10.1016/j.tca.2005.07.013

    2008-01-01

    The scope of this work was the determination of kinetic parameters of the thermal oxidative degradation of a Mediterranean scrub using a hybrid method developed at the laboratory. DSC and TGA were used in this study under air sweeping to record oxidative reactions. Two dominating and overlapped exothermic peaks were recorded in DSC and individualized using an experimental and numerical separation. This first stage allowed obtaining the enthalpy variation of each exothermic phenomenon. In a second time, a model free method was applied on each isolated curve to determine the apparent activation energies. A reactional kinetic scheme was proposed for the global exotherm composed of two independent and consecutive reactions. In fine mean values of enthalpy variation and apparent activation energy previously determined were injected in a model fitting method to obtain the reaction order and the preexponential factor of each oxidative reaction. We plan to use these data in a sub-model to be integrated in a wildland ...

  3. Hybrid Unifying Variable Supernetwork Model

    Institute of Scientific and Technical Information of China (English)

    LIU; Qiang; FANG; Jin-qing; LI; Yong

    2015-01-01

    In order to compare new phenomenon of topology change,evolution,hybrid ratio and network characteristics of unified hybrid network theoretical model with unified hybrid supernetwork model,this paper constructed unified hybrid variable supernetwork model(HUVSM).The first layer introduces a hybrid ratio dr,the

  4. Hybrid modelling of anaerobic wastewater treatment processes.

    Science.gov (United States)

    Karama, A; Bernard, O; Genovesi, A; Dochain, D; Benhammou, A; Steyer, J P

    2001-01-01

    This paper presents a hybrid approach for the modelling of an anaerobic digestion process. The hybrid model combines a feed-forward network, describing the bacterial kinetics, and the a priori knowledge based on the mass balances of the process components. We have considered an architecture which incorporates the neural network as a static model of unmeasured process parameters (kinetic growth rate) and an integrator for the dynamic representation of the process using a set of dynamic differential equations. The paper contains a description of the neural network component training procedure. The performance of this approach is illustrated with experimental data.

  5. Chemical kinetics modeling

    Energy Technology Data Exchange (ETDEWEB)

    Westbrook, C.K.; Pitz, W.J. [Lawrence Livermore National Laboratory, CA (United States)

    1993-12-01

    This project emphasizes numerical modeling of chemical kinetics of combustion, including applications in both practical combustion systems and in controlled laboratory experiments. Elementary reaction rate parameters are combined into mechanisms which then describe the overall reaction of the fuels being studied. Detailed sensitivity analyses are used to identify those reaction rates and product species distributions to which the results are most sensitive and therefore warrant the greatest attention from other experimental and theoretical research programs. Experimental data from a variety of environments are combined together to validate the reaction mechanisms, including results from laminar flames, shock tubes, flow systems, detonations, and even internal combustion engines.

  6. Large Unifying Hybrid Supernetwork Model

    Institute of Scientific and Technical Information of China (English)

    LIU; Qiang; FANG; Jin-qing; LI; Yong

    2015-01-01

    For depicting multi-hybrid process,large unifying hybrid network model(so called LUHNM)has two sub-hybrid ratios except dr.They are deterministic hybrid ratio(so called fd)and random hybrid ratio(so called gr),respectively.

  7. A Mathematical Model for Suppression Subtractive Hybridization

    OpenAIRE

    2002-01-01

    Suppression subtractive hybridization (SSH) is frequently used to unearth differentially expressed genes on a whole-genome scale. Its versatility is based on combining cDNA library subtraction and normalization, which allows the isolation of sequences of varying degrees of abundance and differential expression. SSH is a complex process with many adjustable parameters that affect the outcome of gene isolation.We present a mathematical model of SSH based on DNA hybridization kinetics for assess...

  8. UV-cured methacrylic-silica hybrids: Effect of oxygen inhibition on photo-curing kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Corcione, C. Esposito; Striani, R.; Frigione, M., E-mail: mariaenrica.frigione@unisalento.it

    2014-01-20

    Highlights: • The kinetic behavior of novel photopolymerizable organic–inorganic hybrid system was studied as a function of the composition and of the atmosphere for reactions. • The UV-curing reaction of the hybrid mixture was found fast and complete. • The combined presence of thiol monomer and nanostructured silica allows to reduce the effect of inhibition of oxygen towards the radical photopolymerization. - Abstract: The kinetic behavior of innovative photopolymerizable UV-cured methacrylic–silica hybrid formulations, previously developed, was studied and compared to that of a reference control system. The organic–inorganic (O–I) hybrids proposed in this study are obtained from organic precursors with a high siloxane content mixed with tetraethoxysilane (TEOS) in such a way to produce co-continuous silica nano-domains dispersed within a cross-linked organic phase, as a result of the hydrolysis and condensation reactions. The kinetics of the radical photopolymerization mechanism induced by UV-radiations, in presence of a suitable photoinitiator, was studied by calorimetric, FTIR and Raman spectroscopic analyses, by varying the composition of the mixtures and the atmosphere for reactions. The well known effect of oxygen on the kinetic mechanism of the free radical photopolymerization of the methacrylic–siloxane based monomers was found to be strongly reduced in the hybrid system, especially when a proper thiol was used. The experimental calorimetric data were fitted using a simple kinetic model for radical photopolymerization reactions, obtaining a good agreement between the experimental data and the theoretical model. From the comparison of the kinetic constants calculated for control and hybrid systems, it was possible to assess the effect of the composition, as well as of the atmosphere used during the photo-polymerization process, on the kinetic of photopolymerization reaction.

  9. Modelling heart rate kinetics.

    Science.gov (United States)

    Zakynthinaki, Maria S

    2015-01-01

    The objective of the present study was to formulate a simple and at the same time effective mathematical model of heart rate kinetics in response to movement (exercise). Based on an existing model, a system of two coupled differential equations which give the rate of change of heart rate and the rate of change of exercise intensity is used. The modifications introduced to the existing model are justified and discussed in detail, while models of blood lactate accumulation in respect to time and exercise intensity are also presented. The main modification is that the proposed model has now only one parameter which reflects the overall cardiovascular condition of the individual. The time elapsed after the beginning of the exercise, the intensity of the exercise, as well as blood lactate are also taken into account. Application of the model provides information regarding the individual's cardiovascular condition and is able to detect possible changes in it, across the data recording periods. To demonstrate examples of successful numerical fit of the model, constant intensity experimental heart rate data sets of two individuals have been selected and numerical optimization was implemented. In addition, numerical simulations provided predictions for various exercise intensities and various cardiovascular condition levels. The proposed model can serve as a powerful tool for a complete means of heart rate analysis, not only in exercise physiology (for efficiently designing training sessions for healthy subjects) but also in the areas of cardiovascular health and rehabilitation (including application in population groups for which direct heart rate recordings at intense exercises are not possible or not allowed, such as elderly or pregnant women).

  10. Modelling heart rate kinetics.

    Directory of Open Access Journals (Sweden)

    Maria S Zakynthinaki

    Full Text Available The objective of the present study was to formulate a simple and at the same time effective mathematical model of heart rate kinetics in response to movement (exercise. Based on an existing model, a system of two coupled differential equations which give the rate of change of heart rate and the rate of change of exercise intensity is used. The modifications introduced to the existing model are justified and discussed in detail, while models of blood lactate accumulation in respect to time and exercise intensity are also presented. The main modification is that the proposed model has now only one parameter which reflects the overall cardiovascular condition of the individual. The time elapsed after the beginning of the exercise, the intensity of the exercise, as well as blood lactate are also taken into account. Application of the model provides information regarding the individual's cardiovascular condition and is able to detect possible changes in it, across the data recording periods. To demonstrate examples of successful numerical fit of the model, constant intensity experimental heart rate data sets of two individuals have been selected and numerical optimization was implemented. In addition, numerical simulations provided predictions for various exercise intensities and various cardiovascular condition levels. The proposed model can serve as a powerful tool for a complete means of heart rate analysis, not only in exercise physiology (for efficiently designing training sessions for healthy subjects but also in the areas of cardiovascular health and rehabilitation (including application in population groups for which direct heart rate recordings at intense exercises are not possible or not allowed, such as elderly or pregnant women.

  11. Modelling Heart Rate Kinetics

    Science.gov (United States)

    Zakynthinaki, Maria S.

    2015-01-01

    The objective of the present study was to formulate a simple and at the same time effective mathematical model of heart rate kinetics in response to movement (exercise). Based on an existing model, a system of two coupled differential equations which give the rate of change of heart rate and the rate of change of exercise intensity is used. The modifications introduced to the existing model are justified and discussed in detail, while models of blood lactate accumulation in respect to time and exercise intensity are also presented. The main modification is that the proposed model has now only one parameter which reflects the overall cardiovascular condition of the individual. The time elapsed after the beginning of the exercise, the intensity of the exercise, as well as blood lactate are also taken into account. Application of the model provides information regarding the individual’s cardiovascular condition and is able to detect possible changes in it, across the data recording periods. To demonstrate examples of successful numerical fit of the model, constant intensity experimental heart rate data sets of two individuals have been selected and numerical optimization was implemented. In addition, numerical simulations provided predictions for various exercise intensities and various cardiovascular condition levels. The proposed model can serve as a powerful tool for a complete means of heart rate analysis, not only in exercise physiology (for efficiently designing training sessions for healthy subjects) but also in the areas of cardiovascular health and rehabilitation (including application in population groups for which direct heart rate recordings at intense exercises are not possible or not allowed, such as elderly or pregnant women). PMID:25876164

  12. Nonlinear coupling of lower hybrid waves to the kinetic low-frequency plasma response in the auroral ionosphere

    Science.gov (United States)

    Sanbonmatsu, K. Y.; Goldman, M. V.; Newman, D. L.

    A hybrid kinetic-fluid model is developed which is relevant to lower hybrid spikelets observed in the topside auroral ionosphere [Vago et al., 1992; Eriksson et al., 1994]. In contrast to previous fluid models [Shapiro et al., 1995; Tam and Chang, 1995; Seyler, 1994; Shapiro et al., 1993] our linear low frequency plasma response is magnetized and kinetic. Fluid theory is used to incorporate the nonlinear wave coupling. Performing a linear stability analysis, we calculate the growth rate for the modulational instability, driven by a lower hybrid wave pump. We find that both the magnetic and kinetic effects inhibit the modulational instability.

  13. Local hybrid functionals: an assessment for thermochemical kinetics.

    Science.gov (United States)

    Kaupp, Martin; Bahmann, Hilke; Arbuznikov, Alexei V

    2007-11-21

    Local hybrid functionals with position-dependent exact-exchange admixture are a new class of exchange-correlation functionals in density functional theory that promise to advance the available accuracy in many areas of application. Local hybrids with different local mixing functions (LMFs) governing the position dependence are validated for the heats of formation of the extended G3/99 set, and for two sets of barriers of hydrogen-transfer and heavy-atom transfer reactions (HTBH38 and NHTBH38 databases). A simple local hybrid Lh-SVWN with only Slater and exact exchange plus local correlation and a one-parameter LMF, g(r)=b(tau(W)(r)tau(r)), performs best and provides overall mean absolute errors for thermochemistry and kinetics that are a significant improvement over standard state-of-the-art global hybrid functionals. In particular, this local hybrid functional does not suffer from the systematic deterioration that standard functionals exhibit for larger molecules. In contrast, local hybrids based on generalized gradient approximation exchange tend to give rise to nonintuitive LMFs, and no improved functionals have been obtained along this route. The LMF is a real-space function and thus can be analyzed in detail. We use, in particular, graphical analyses to rationalize the performance of different local hybrids for thermochemistry and reaction barriers.

  14. Onsager reciprocity principle for kinetic models and kinetic schemes

    CERN Document Server

    Mahendra, Ajit Kumar

    2013-01-01

    Boltzmann equation requires some alternative simpler kinetic model like BGK to replace the collision term. Such a kinetic model which replaces the Boltzmann collision integral should preserve the basic properties and characteristics of the Boltzmann equation and comply with the requirements of non equilibrium thermodynamics. Most of the research in development of kinetic theory based methods have focused more on entropy conditions, stability and ignored the crucial aspect of non equilibrium thermodynamics. The paper presents a new kinetic model formulated based on the principles of non equilibrium thermodynamics. The new kinetic model yields correct transport coefficients and satisfies Onsager's reciprocity relationship. The present work also describes a novel kinetic particle method and gas kinetic scheme based on this linkage of non-equilibrium thermodynamics and kinetic theory. The work also presents derivation of kinetic theory based wall boundary condition which complies with the principles of non-equili...

  15. Kinetic energy recovery and power management for hybrid electric vehicles

    OpenAIRE

    P. Suntharalingam

    2011-01-01

    The major contribution of the work presented in this thesis is a thorough investigation of the constraints on regenerative braking and kinetic energy recovery enhancement for electric/hybrid electric vehicles during braking. Regenerative braking systems provide an opportunity to recycle the braking energy, which is otherwise dissipated as heat in the brake pads. However, braking energy harnessing is a relatively new concept in the automotive sector which still requires further research and de...

  16. Kinetics Modeling of Cancer Immunology.

    Science.gov (United States)

    1986-05-09

    CANCER IMMUNOLOGY -1 DTICS ELECTED SEP 9 8 UNITED STATES NAVAL ACADEMY ANNAPOLIS, MARYLAND V ,1986 %,e docment ha le approved for public A." I and sale...1986 4. TITLE (and Subtitle) S. TYPE OF REPORT & PERIOD COVERED KINETICS MODELING OF CANCER IMMUNOLOGY Final: 1985/1986 6. PERFORMING ORG. REPORT...137 (1986) "Kinetics Modeling of Cancer Immunology " A Trident Scholar Project Report by Midn I/C Scott Helmers, Class of 1986 United States Naval

  17. Hybrid framework for the simulation of stochastic chemical kinetics

    Science.gov (United States)

    Duncan, Andrew; Erban, Radek; Zygalakis, Konstantinos

    2016-12-01

    Stochasticity plays a fundamental role in various biochemical processes, such as cell regulatory networks and enzyme cascades. Isothermal, well-mixed systems can be modelled as Markov processes, typically simulated using the Gillespie Stochastic Simulation Algorithm (SSA) [25]. While easy to implement and exact, the computational cost of using the Gillespie SSA to simulate such systems can become prohibitive as the frequency of reaction events increases. This has motivated numerous coarse-grained schemes, where the "fast" reactions are approximated either using Langevin dynamics or deterministically. While such approaches provide a good approximation when all reactants are abundant, the approximation breaks down when one or more species exist only in small concentrations and the fluctuations arising from the discrete nature of the reactions become significant. This is particularly problematic when using such methods to compute statistics of extinction times for chemical species, as well as simulating non-equilibrium systems such as cell-cycle models in which a single species can cycle between abundance and scarcity. In this paper, a hybrid jump-diffusion model for simulating well-mixed stochastic kinetics is derived. It acts as a bridge between the Gillespie SSA and the chemical Langevin equation. For low reactant reactions the underlying behaviour is purely discrete, while purely diffusive when the concentrations of all species are large, with the two different behaviours coexisting in the intermediate region. A bound on the weak error in the classical large volume scaling limit is obtained, and three different numerical discretisations of the jump-diffusion model are described. The benefits of such a formalism are illustrated using computational examples.

  18. Magnetoresistive sensors for measurements of DNA hybridization kinetics - effect of TINA modifications

    DEFF Research Database (Denmark)

    Rizzi, Giovanni; Dufva, Martin; Hansen, Mikkel Fougt

    2017-01-01

    Acid (TINA) was studied. Such modifications have been demonstrated to increase the melting temperature of DNA hybrids in solution and are also relevant for surface-based DNA sensing. Kinetic data for DNA probes with no TINA modification or with TINA modifications at the 5' end (1 × TINA) or at both......We present the use of magnetoresistive sensors integrated in a microfluidic system for real-time studies of the hybridization kinetics of DNA labeled with magnetic nanoparticles to an array of surface-tethered probes. The nanoparticles were magnetized by the magnetic field from the sensor current....... A local negative reference ensured that only the specific binding signal was measured. Analysis of the real-time hybridization using a two-compartment model yielded both the association and dissociation constants kon, and koff. The effect of probe modifications with ortho-Twisted Intercalating Nucleic...

  19. Crystallization Kinetics within a Generic Modelling Framework

    DEFF Research Database (Denmark)

    Meisler, Kresten Troelstrup; von Solms, Nicolas; Gernaey, Krist

    2013-01-01

    An existing generic modelling framework has been expanded with tools for kinetic model analysis. The analysis of kinetics is carried out within the framework where kinetic constitutive models are collected, analysed and utilized for the simulation of crystallization operations. A modelling...... procedure is proposed to gain the information of crystallization operation kinetic model analysis and utilize this for faster evaluation of crystallization operations....

  20. 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.

  1. Hamiltonian approach to hybrid plasma models

    CERN Document Server

    Tronci, Cesare

    2010-01-01

    The Hamiltonian structures of several hybrid kinetic-fluid models are identified explicitly, upon considering collisionless Vlasov dynamics for the hot particles interacting with a bulk fluid. After presenting different pressure-coupling schemes for an ordinary fluid interacting with a hot gas, the paper extends the treatment to account for a fluid plasma interacting with an energetic ion species. Both current-coupling and pressure-coupling MHD schemes are treated extensively. In particular, pressure-coupling schemes are shown to require a transport-like term in the Vlasov kinetic equation, in order for the Hamiltonian structure to be preserved. The last part of the paper is devoted to studying the more general case of an energetic ion species interacting with a neutralizing electron background (hybrid Hall-MHD). Circulation laws and Casimir functionals are presented explicitly in each case.

  2. Kinetic Modeling of Biological Systems

    Energy Technology Data Exchange (ETDEWEB)

    Resat, Haluk; Petzold, Linda; Pettigrew, Michel F.

    2009-04-21

    The dynamics of how its constituent components interact define the spatio-temporal response of a natural system to stimuli. Modeling the kinetics of the processes that represent a biophysical system has long been pursued with the aim of improving our understanding of the studied system. Due to the unique properties of biological systems, in addition to the usual difficulties faced in modeling the dynamics of physical or chemical systems, biological simulations encounter difficulties that result from intrinsic multiscale and stochastic nature of the biological processes. This chapter discusses the implications for simulation of models involving interacting species with very low copy numbers, which often occur in biological systems and give rise to significant relative fluctuations. The conditions necessitating the use of stochastic kinetic simulation methods and the mathematical foundations of the stochastic simulation algorithms are presented. How the well-organized structural hierarchies often seen in biological systems can lead to multiscale problems, and possible ways to address the encountered computational difficulties are discussed. We present the details of the existing kinetic simulation methods, and discuss their strengths and shortcomings. A list of the publicly available kinetic simulation tools and our reflections for future prospects are also provided.

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

    Energy Technology Data Exchange (ETDEWEB)

    Oboh, I., E-mail: innocentoboh@uniuyo.edu.ng [Department of Chemical and Petroleum Engineering, University of Uyo, Uyo (Nigeria); Aluyor, E.; Audu, T. [Department of Chemical Engineering, University of Uyo, BeninCity, BeninCity (Nigeria)

    2015-03-30

    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{sup 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.

  4. Bifurcation of resistive wall mode dynamics predicted by magnetohydrodynamic-kinetic hybrid theory

    Energy Technology Data Exchange (ETDEWEB)

    Yang, S. X.; Wang, Z. X., E-mail: zxwang@dlut.edu.cn [Key Laboratory of Materials Modification by Beams of the Ministry of Education, School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024 (China); Wang, S.; Hao, G. Z., E-mail: haogz@swip.ac.cn; Song, X. M.; Wang, A. K. [Southwestern Institute of Physics, P.O.Box 432, Chengdu 610041 (China); Liu, Y. Q. [Culham Centre for Fusion Energy, Culham Science Centre, Abingdon OX14 3DB (United Kingdom); Southwestern Institute of Physics, P.O.Box 432, Chengdu 610041 (China)

    2015-09-15

    The magnetohydrodynamic-kinetic hybrid theory has been extensively and successfully applied for interpreting experimental observations of macroscopic, low frequency instabilities, such as the resistive wall mode, in fusion plasmas. In this work, it is discovered that an analytic version of the hybrid formulation predicts a bifurcation of the mode dynamics while varying certain physical parameters of the plasma, such as the thermal particle collisionality or the ratio of the thermal ion to electron temperatures. This bifurcation can robustly occur under reasonably large parameter spaces as well as with different assumptions, for instance, on the particle collision model. Qualitatively similar bifurcation features are also observed in full toroidal computations presented in this work, based on a non-perturbative hybrid formulation.

  5. Effect of secondary structure on the thermodynamics and kinetics of PNA hybridization to DNA hairpins

    DEFF Research Database (Denmark)

    Kushon, S A; Jordan, J P; Seifert, J L

    2001-01-01

    structures in both target and probe molecules are shown to depress the melting temperatures and free energies of the probe-target duplexes. Kinetic analysis of hybridization yields reaction rates that are up to 160-fold slower than hybridization between two unstructured strands. The thermodynamic and kinetic...

  6. Thermodynamic and kinetic modeling of transcriptional pausing.

    Science.gov (United States)

    Tadigotla, Vasisht R; O Maoiléidigh, Dáibhid; Sengupta, Anirvan M; Epshtein, Vitaly; Ebright, Richard H; Nudler, Evgeny; Ruckenstein, Andrei E

    2006-03-21

    We present a statistical mechanics approach for the prediction of backtracked pauses in bacterial transcription elongation derived from structural models of the transcription elongation complex (EC). Our algorithm is based on the thermodynamic stability of the EC along the DNA template calculated from the sequence-dependent free energy of DNA-DNA, DNA-RNA, and RNA-RNA base pairing associated with (i) the translocational and size fluctuations of the transcription bubble; (ii) changes in the associated DNA-RNA hybrid; and (iii) changes in the cotranscriptional RNA secondary structure upstream of the RNA exit channel. The calculations involve no adjustable parameters except for a cutoff used to discriminate paused from nonpaused complexes. When applied to 100 experimental pauses in transcription elongation by Escherichia coli RNA polymerase on 10 DNA templates, the approach produces statistically significant results. We also present a kinetic model for the rate of recovery of backtracked paused complexes. A crucial ingredient of our model is the incorporation of kinetic barriers to backtracking resulting from steric clashes of EC with the cotranscriptionally generated RNA secondary structure, an aspect not included explicitly in previous attempts at modeling the transcription elongation process.

  7. Unified Hybrid Network Theoretical Model Trilogy

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    The first of the unified hybrid network theoretical model trilogy (UHNTF) is the harmonious unification hybrid preferential model (HUHPM), seen in the inner loop of Fig. 1, the unified hybrid ratio is defined.

  8. Magnetoresistive sensors for measurements of DNA hybridization kinetics – effect of TINA modifications

    Science.gov (United States)

    Rizzi, G.; Dufva, M.; Hansen, M. F.

    2017-01-01

    We present the use of magnetoresistive sensors integrated in a microfluidic system for real-time studies of the hybridization kinetics of DNA labeled with magnetic nanoparticles to an array of surface-tethered probes. The nanoparticles were magnetized by the magnetic field from the sensor current. A local negative reference ensured that only the specific binding signal was measured. Analysis of the real-time hybridization using a two-compartment model yielded both the association and dissociation constants kon, and koff. The effect of probe modifications with ortho-Twisted Intercalating Nucleic Acid (TINA) was studied. Such modifications have been demonstrated to increase the melting temperature of DNA hybrids in solution and are also relevant for surface-based DNA sensing. Kinetic data for DNA probes with no TINA modification or with TINA modifications at the 5′ end (1 × TINA) or at both the 5′ and 3′ ends (2 × TINA) were compared. TINA modifications were found to provide a relative decrease of koff by a factor of 6-20 at temperatures from 57.5 °C to 60 °C. The values of kon were generally in the range between 0.5-2 × 105 M−1s−1 and showed lower values for the unmodified probe than for the TINA modified probes. The observations correlated well with measured melting temperatures of the DNA hybrids. PMID:28167835

  9. Kinetic modelling of enzymatic starch hydrolysis

    NARCIS (Netherlands)

    Bednarska, K.A.

    2015-01-01

    Kinetic modelling of enzymatic starch hydrolysis – a summary K.A. Bednarska The dissertation entitled ‘Kinetic modelling of enzymatic starch hydrolysis’ describes the enzymatic hydrolysis and kinetic modelling of liquefaction and saccharification of wheat starch. A

  10. Two-compartment model for competitive hybridization on molecular biochips

    Science.gov (United States)

    Chechetkin, V. R.

    2007-01-01

    During competitive hybridization the specific and non-specific fractions of tested biomolecules in solution bind jointly with the specific probes immobilized in a separate cell of a microchip. The application of two-compartment model to the two-component hybridization allows analytically investigating the underlying kinetics. It is shown that the behaviour with the non-monotonous growth of complexes formed by the non-specific fraction on a probe cell is a typical feature of competitive hybridization for both diffusion-limited and reaction-limited kinetics. The physical reason behind such an evolution consists in the fact that the characteristic hybridization time for the perfect complexes turns out longer with respect to that for the mismatch complexes. This behaviour should be taken into account for the choice of optimum hybridization and washing conditions for the analysis of specific fraction.

  11. Two-compartment model for competitive hybridization on molecular biochips

    Energy Technology Data Exchange (ETDEWEB)

    Chechetkin, V.R. [Theoretical Department of Division for Perspective Investigations, Troitsk Institute of Innovation and Thermonuclear Investigations (TRINITI), Troitsk, 142190 Moscow Region (Russian Federation)]. E-mail: chechet@biochip.ru

    2007-01-08

    During competitive hybridization the specific and non-specific fractions of tested biomolecules in solution bind jointly with the specific probes immobilized in a separate cell of a microchip. The application of two-compartment model to the two-component hybridization allows analytically investigating the underlying kinetics. It is shown that the behaviour with the non-monotonous growth of complexes formed by the non-specific fraction on a probe cell is a typical feature of competitive hybridization for both diffusion-limited and reaction-limited kinetics. The physical reason behind such an evolution consists in the fact that the characteristic hybridization time for the perfect complexes turns out longer with respect to that for the mismatch complexes. This behaviour should be taken into account for the choice of optimum hybridization and washing conditions for the analysis of specific fraction.

  12. A kinetic model of plasma turbulence

    Science.gov (United States)

    Servidio, S.; Valentini, F.; Perrone, D.; Greco, A.; Califano, F.; Matthaeus, W. H.; Veltri, P.

    2015-01-01

    A Hybrid Vlasov-Maxwell (HVM) model is presented and recent results about the link between kinetic effects and turbulence are reviewed. Using five-dimensional (2D in space and 3D in the velocity space) simulations of plasma turbulence, it is found that kinetic effects (or non-fluid effects) manifest through the deformation of the proton velocity distribution function (DF), with patterns of non-Maxwellian features being concentrated near regions of strong magnetic gradients. The direction of the proper temperature anisotropy, calculated in the main reference frame of the distribution itself, has a finite probability of being along or across the ambient magnetic field, in general agreement with the classical definition of anisotropy T ⊥/T ∥ (where subscripts refer to the magnetic field direction). Adopting the latter conventional definition, by varying the global plasma beta (β) and fluctuation level, simulations explore distinct regions of the space given by T ⊥/T ∥ and β∥, recovering solar wind observations. Moreover, as in the solar wind, HVM simulations suggest that proton anisotropy is not only associated with magnetic intermittent events, but also with gradient-type structures in the flow and in the density. The role of alpha particles is reviewed using multi-ion kinetic simulations, revealing a similarity between proton and helium non-Maxwellian effects. The techniques presented here are applied to 1D spacecraft-like analysis, establishing a link between non-fluid phenomena and solar wind magnetic discontinuities. Finally, the dimensionality of turbulence is investigated, for the first time, via 6D HVM simulations (3D in both spaces). These preliminary results provide support for several previously reported studies based on 2.5D simulations, confirming several basic conclusions. This connection between kinetic features and turbulence open a new path on the study of processes such as heating, particle acceleration, and temperature

  13. Hybrid modeling of xanthan gum bioproduction in batch bioreactor.

    Science.gov (United States)

    Zabot, Giovani L; Mecca, Jaqueline; Mesomo, Michele; Silva, Marceli F; Prá, Valéria Dal; de Oliveira, Débora; Oliveira, J Vladimir; Castilhos, Fernanda; Treichel, Helen; Mazutti, Marcio A

    2011-10-01

    This work is focused on hybrid modeling of xanthan gum bioproduction process by Xanthomonas campestris pv. mangiferaeindicae. Experiments were carried out to evaluate the effects of stirred speed and superficial gas velocity on the kinetics of cell growth, lactose consumption and xanthan gum production in a batch bioreactor using cheese whey as substrate. A hybrid model was employed to simulate the bio-process making use of an artificial neural network (ANN) as a kinetic parameter estimator for the phenomenological model. The hybrid modeling of the process provided a satisfactory fitting quality of the experimental data, since this approach makes possible the incorporation of the effects of operational variables on model parameters. The applicability of the validated model was investigated, using the model as a process simulator to evaluate the effects of initial cell and lactose concentration in the xanthan gum production.

  14. Model Reduction of Hybrid Systems

    DEFF Research Database (Denmark)

    Shaker, Hamid Reza

    systems are derived in this thesis. The results are used for output feedback control of switched nonlinear systems. Model reduction of piecewise affine systems is also studied in this thesis. The proposed method is based on the reduction of linear subsystems inside the polytopes. The methods which......High-Technological solutions of today are characterized by complex dynamical models. A lot of these models have inherent hybrid/switching structure. Hybrid/switched systems are powerful models for distributed embedded systems design where discrete controls are applied to continuous processes...... of hybrid systems, designing controllers and implementations is very high so that the use of these models is limited in applications where the size of the state space is large. To cope with complexity, model reduction is a powerful technique. This thesis presents methods for model reduction and stability...

  15. A Discrete Velocity Traffic Kinetic Model Including Desired Speed

    Directory of Open Access Journals (Sweden)

    Shoufeng Lu

    2013-05-01

    Full Text Available We introduce the desired speed variable into the table of games and formulate a new table of games and the corresponding discrete traffic kinetic model. We use the hybrid programming technique of VB and MATLAB to develop the program. Lastly, we compared the proposed model result and the detector data. The results show that the proposed model can describe the traffic flow evolution.

  16. Kinetic models of conjugated metabolic cycles

    Science.gov (United States)

    Ershov, Yu. A.

    2016-01-01

    A general method is developed for the quantitative kinetic analysis of conjugated metabolic cycles in the human organism. This method is used as a basis for constructing a kinetic graph and model of the conjugated citric acid and ureapoiesis cycles. The results from a kinetic analysis of the model for these cycles are given.

  17. Hybrid Model of Content Extraction

    DEFF Research Database (Denmark)

    Qureshi, Pir Abdul Rasool; Memon, Nasrullah

    2012-01-01

    We present a hybrid model for content extraction from HTML documents. The model operates on Document Object Model (DOM) tree of the corresponding HTML document. It evaluates each tree node and associated statistical features like link density and text distribution across the node to predict signi...

  18. Hybrid models for complex fluids

    CERN Document Server

    Tronci, Cesare

    2010-01-01

    This paper formulates a new approach to complex fluid dynamics, which accounts for microscopic statistical effects in the micromotion. While the ordinary fluid variables (mass density and momentum) undergo usual dynamics, the order parameter field is replaced by a statistical distribution on the order parameter space. This distribution depends also on the point in physical space and its dynamics retains the usual fluid transport features while containing the statistical information on the order parameter space. This approach is based on a hybrid moment closure for Yang-Mills Vlasov plasmas, which replaces the usual cold-plasma assumption. After presenting the basic properties of the hybrid closure, such as momentum map features, singular solutions and Casimir invariants, the effect of Yang-Mills fields is considered and a direct application to ferromagnetic fluids is presented. Hybrid models are also formulated for complex fluids with symmetry breaking. For the special case of liquid crystals, a hybrid formul...

  19. Hybrid electrodynamics and kinetics simulation for electromagnetic wave propagation in weakly ionized hydrogen plasmas.

    Science.gov (United States)

    Chen, Qiang; Chen, Bin

    2012-10-01

    In this paper, a hybrid electrodynamics and kinetics numerical model based on the finite-difference time-domain method and lattice Boltzmann method is presented for electromagnetic wave propagation in weakly ionized hydrogen plasmas. In this framework, the multicomponent Bhatnagar-Gross-Krook collision model considering both elastic and Coulomb collisions and the multicomponent force model based on the Guo model are introduced, which supply a hyperfine description on the interaction between electromagnetic wave and weakly ionized plasma. Cubic spline interpolation and mean filtering technique are separately introduced to solve the multiscalar problem and enhance the physical quantities, which are polluted by numerical noise. Several simulations have been implemented to validate our model. The numerical results are consistent with a simplified analytical model, which demonstrates that this model can obtain satisfying numerical solutions successfully.

  20. Curing Kinetics of Hybrid Networks Composed of Benzoxazine and Multifunctional Novolac Epoxy

    Directory of Open Access Journals (Sweden)

    Wu Ke

    2015-01-01

    Full Text Available A novel hybrid network composed of benzoxazines (BZ and novolac epoxy resin (F-51 was prepared successfully. Thermal properties, curing kinetics, and decomposition process were studied using isothermal differential scanning calorimetry (DSC and thermogravimetric analysis (TGA in this paper. The reactive mechanism of F-51/BZ mixture system is different from the BZ homopolymers at low temperatures; two resin systems follow the autocatalytic model mainly at high temperatures. Thermogravimetric analysis indicates that F-51 can have no significant effect on thermal degradation temperatures and on increasing char yield.

  1. A model of reactor kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, A.S.; Thompson, B.R.

    1988-09-01

    The analytical model of nuclear reactor transients, incorporating both mechanical and nuclear effects, simulates reactor kinetics. Linear analysis shows the stability borderline for small power perturbations. In a stable system, initial power disturbances die out with time. With an unstable combination of nuclear and mechanical characteristics, initial disturbances persist and may increase with time. With large instability, oscillations of great magnitude occur. Stability requirements set limits on the power density at which particular reactors can operate. The limiting power density depends largely on the product of two terms: the fraction of delayed neutrons and the frictional damping of vibratory motion in reactor core components. As the fraction of delayed neutrons is essentially fixed, mechanical damping largely determines the maximum power density. A computer program, based on the analytical model, calculates and plots reactor power as a nonlinear function of time in response to assigned values of mechanical and nuclear characteristics.

  2. 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)

  3. Crystallization Kinetics within a Generic Modeling Framework

    DEFF Research Database (Denmark)

    Meisler, Kresten Troelstrup; von Solms, Nicolas; Gernaey, Krist V.

    2014-01-01

    to the modeling of various kinetic phenomena like nucleation, growth, agglomeration, and breakage are discussed in terms of model forms, model parameters, their availability and/or estimation, and their selection and application for specific crystallization operational scenarios under study. The advantages......A new and extended version of a generic modeling framework for analysis and design of crystallization operations is presented. The new features of this framework are described, with focus on development, implementation, identification, and analysis of crystallization kinetic models. Issues related...... of employing a well-structured model library for storage, use/reuse, and analysis of the kinetic models are highlighted. Examples illustrating the application of the modeling framework for kinetic model discrimination related to simulation of specific crystallization scenarios and for kinetic model parameter...

  4. Remote toehold: a mechanism for flexible control of DNA hybridization kinetics.

    Science.gov (United States)

    Genot, Anthony J; Zhang, David Yu; Bath, Jonathan; Turberfield, Andrew J

    2011-02-23

    Hybridization of DNA strands can be used to build molecular devices, and control of the kinetics of DNA hybridization is a crucial element in the design and construction of functional and autonomous devices. Toehold-mediated strand displacement has proved to be a powerful mechanism that allows programmable control of DNA hybridization. So far, attempts to control hybridization kinetics have mainly focused on the length and binding strength of toehold sequences. Here we show that insertion of a spacer between the toehold and displacement domains provides additional control: modulation of the nature and length of the spacer can be used to control strand-displacement rates over at least 3 orders of magnitude. We apply this mechanism to operate displacement reactions in potentially useful kinetic regimes: the kinetic proofreading and concentration-robust regimes.

  5. Drying kinetics of apricot halves in a microwave-hot air hybrid oven

    Science.gov (United States)

    Horuz, Erhan; Bozkurt, Hüseyin; Karataş, Haluk; Maskan, Medeni

    2017-01-01

    Drying behavior and kinetics of apricot halves were investigated in a microwave-hot air domestic hybrid oven at 120, 150 and 180 W microwave power and 50, 60 and 70 °C air temperature. Drying operation was finished when the moisture content reached to 25% (wet basis) from 77% (w.b). Increase in microwave power and air temperature increased drying rates and reduced drying time. Only falling rate period was observed in drying of apricot halves in hybrid oven. Eleven mathematical models were used for describing the drying kinetics of apricots. Modified logistic model gave the best fitting to the experimental data. The model has never been used to explain drying behavior of any kind of food materials up to now. Fick's second law was used for determination of both effective moisture diffusivity and thermal diffusivity values. Activation energy values of dried apricots were calculated from Arrhenius equation. Those that obtained from effective moisture diffusivity, thermal diffusivity and drying rate constant values ranged from 31.10 to 39.4 kJ/mol, 29.56 to 35.19 kJ/mol, and 26.02 to 32.36 kJ/mol, respectively.

  6. Drying kinetics of apricot halves in a microwave-hot air hybrid oven

    Science.gov (United States)

    Horuz, Erhan; Bozkurt, Hüseyin; Karataş, Haluk; Maskan, Medeni

    2017-06-01

    Drying behavior and kinetics of apricot halves were investigated in a microwave-hot air domestic hybrid oven at 120, 150 and 180 W microwave power and 50, 60 and 70 °C air temperature. Drying operation was finished when the moisture content reached to 25% (wet basis) from 77% (w.b). Increase in microwave power and air temperature increased drying rates and reduced drying time. Only falling rate period was observed in drying of apricot halves in hybrid oven. Eleven mathematical models were used for describing the drying kinetics of apricots. Modified logistic model gave the best fitting to the experimental data. The model has never been used to explain drying behavior of any kind of food materials up to now. Fick's second law was used for determination of both effective moisture diffusivity and thermal diffusivity values. Activation energy values of dried apricots were calculated from Arrhenius equation. Those that obtained from effective moisture diffusivity, thermal diffusivity and drying rate constant values ranged from 31.10 to 39.4 kJ/mol, 29.56 to 35.19 kJ/mol, and 26.02 to 32.36 kJ/mol, respectively.

  7. Hybrid Model of Content Extraction

    DEFF Research Database (Denmark)

    Qureshi, Pir Abdul Rasool; Memon, Nasrullah

    2012-01-01

    We present a hybrid model for content extraction from HTML documents. The model operates on Document Object Model (DOM) tree of the corresponding HTML document. It evaluates each tree node and associated statistical features like link density and text distribution across the node to predict...... model outperformed other existing content extraction models. We present a browser based implementation of the proposed model as proof of concept and compare the implementation strategy with various state of art implementations. We also discuss various applications of the proposed model with special...

  8. Comparison of linear modes in kinetic plasma models

    CERN Document Server

    Camporeale, Enrico

    2016-01-01

    We compare, in an extensive and systematic way, linear theory results obtained with the hybrid (ion-kinetic and electron-fluid), the gyrokinetic and the fully-kinetic plasma models. We present a test case with parameters that are relevant for solar wind turbulence at small scales, which is a topic now recognized to need a kinetic treatment, to a certain extent. We comment on the comparison of low-frequency single modes (Alfv\\'{e}n/ion-cyclotron, ion-acoustic, and fast modes) for a wide range of propagation angles, and on the overall spectral properties of the linear operators, for quasi-perpendicular propagation. The methodology and the results presented in this paper will be valuable when choosing which model should be used in regimes where the assumptions of each model are not trivially satisfied.

  9. Hybrid2 - The hybrid power system simulation model

    Energy Technology Data Exchange (ETDEWEB)

    Baring-Gould, E.I.; Green, H.J.; Dijk, V.A.P. van [National Renewable Energy Lab., Golden, CO (United States); Manwell, J.F. [Univ. of Massachusetts, Amherst, MA (United States)

    1996-12-31

    There is a large-scale need and desire for energy in remote communities, especially in the developing world; however the lack of a user friendly, flexible performance prediction model for hybrid power systems incorporating renewables hindered the analysis of hybrids as options to conventional solutions. A user friendly model was needed with the versatility to simulate the many system locations, widely varying hardware configurations, and differing control options for potential hybrid power systems. To meet these ends, researchers from the National Renewable Energy Laboratory (NREL) and the University of Massachusetts (UMass) developed the Hybrid2 software. This paper provides an overview of the capabilities, features, and functionality of the Hybrid2 code, discusses its validation and future plans. Model availability and technical support provided to Hybrid2 users are also discussed. 12 refs., 3 figs., 4 tabs.

  10. Modeling and analysis using hybrid Petri nets

    CERN Document Server

    Ghomri, Latéfa

    2007-01-01

    This paper is devoted to the use of hybrid Petri nets (PNs) for modeling and control of hybrid dynamic systems (HDS). Modeling, analysis and control of HDS attract ever more of researchers' attention and several works have been devoted to these topics. We consider in this paper the extensions of the PN formalism (initially conceived for modeling and analysis of discrete event systems) in the direction of hybrid modeling. We present, first, the continuous PN models. These models are obtained from discrete PNs by the fluidification of the markings. They constitute the first steps in the extension of PNs toward hybrid modeling. Then, we present two hybrid PN models, which differ in the class of HDS they can deal with. The first one is used for deterministic HDS modeling, whereas the second one can deal with HDS with nondeterministic behavior. Keywords: Hybrid dynamic systems; D-elementary hybrid Petri nets; Hybrid automata; Controller synthesis

  11. Hybrid Modeling and Optimization of Yogurt Starter Culture Continuous Fermentation

    Directory of Open Access Journals (Sweden)

    Silviya Popova

    2009-10-01

    Full Text Available The present paper presents a hybrid model of yogurt starter mixed culture fermentation. The main nonlinearities within a classical structure of continuous process model are replaced by neural networks. The new hybrid model accounts for the dependence of the two microorganisms' kinetics from the on-line measured characteristics of the culture medium - pH. Then the model was used further for calculation of the optimal time profile of pH. The obtained results are with agreement with the experimental once.

  12. A gas kinetic scheme for hybrid simulation of partially rarefied flows

    Science.gov (United States)

    Colonia, S.; Steijl, R.; Barakos, G.

    2017-06-01

    Approaches to predict flow fields that display rarefaction effects incur a cost in computational time and memory considerably higher than methods commonly employed for continuum flows. For this reason, to simulate flow fields where continuum and rarefied regimes coexist, hybrid techniques have been introduced. In the present work, analytically defined gas-kinetic schemes based on the Shakhov and Rykov models for monoatomic and diatomic gas flows, respectively, are proposed and evaluated with the aim to be used in the context of hybrid simulations. This should reduce the region where more expensive methods are needed by extending the validity of the continuum formulation. Moreover, since for high-speed rare¦ed gas flows it is necessary to take into account the nonequilibrium among the internal degrees of freedom, the extension of the approach to employ diatomic gas models including rotational relaxation process is a mandatory first step towards realistic simulations. Compared to previous works of Xu and coworkers, the presented scheme is de¦ned directly on the basis of kinetic models which involve a Prandtl number correction. Moreover, the methods are defined fully analytically instead of making use of Taylor expansion for the evaluation of the required derivatives. The scheme has been tested for various test cases and Mach numbers proving to produce reliable predictions in agreement with other approaches for near-continuum flows. Finally, the performance of the scheme, in terms of memory and computational time, compared to discrete velocity methods makes it a compelling alternative in place of more complex methods for hybrid simulations of weakly rarefied flows.

  13. Hybrid Atlas Models

    CERN Document Server

    Ichiba, Tomoyuki; Banner, Adrian; Karatzas, Ioannis; Fernholz, Robert

    2009-01-01

    We study Atlas-type models of equity markets with local characteristics that depend on both name and rank, and in ways that induce a stability of the capital distribution. Ergodic properties and rankings of processes are examined with reference to the theory of reflected Brownian motions in polyhedral domains. In the context of such models, we discuss properties of various investment strategies, including the so-called growth-optimal and universal portfolios.

  14. From the Kinetic Energy Recovery System to the Thermo-Hydraulic Hybrid Motor Vehicle

    Science.gov (United States)

    Cristescu, Corneliu; Drumea, Petrin; Guta, Dragos; Dumitrescu, Catalin

    2011-12-01

    The paper presents some theoretical and experimental results obtained by the Hydraulics and Pneumatics Research Institute INOE 2000-IHP with its partners, regarding the creating of one hydraulic system able to recovering the kinetic energy of the motor vehicles, in the braking phases, and use this recovered energy in the starting and accelerating phases. Also, in the article is presented a testing stand, which was especially designed for testing the hydraulic system for recovery the kinetic energy. Through mounting of the kinetic energy recovering hydraulic system, on one motor vehicle, this vehicle became a thermo-hydraulic hybrid vehicle. Therefore, the dynamic behavior was analyzed for the whole hybrid motor vehicle, which includes the energy recovery system. The theoretical and experimental results demonstrate the possible performances of the hybrid vehicle and that the kinetic energy recovery hydraulic systems are good means to increase energy efficiency of the road motor vehicles and to decrease of the fuel consumption.

  15. 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.

  16. A Hybrid Model. DEMETER

    Energy Technology Data Exchange (ETDEWEB)

    Gerlagh, Reyer [University of Manchester, Manchester (United Kingdom); Van der Zwaan, Bob [ECN Policy Studies, Petten (Netherlands)

    2009-11-15

    This insightful book explores the issue of sustainable development in its more operative and applied sense. Although a great deal of research has addressed potential interpretations and definitions of sustainable development, much of this work is too abstract to offer policy-makers and researchers the feasible and effective guidelines they require. This book redresses the balance. The authors highlight how various indicators and aggregate measures can be included in models that are used for decision-making support and sustainability assessment. They also demonstrate the importance of identifying practical means to assess whether policy proposals, specific decisions or targeted scenarios are sustainable. With discussions of basic concepts relevant to understanding applied sustainability analysis, such as definitions of costs and revenue recycling, this book provides policy-makers, researchers and graduate students with feasible and effective principles for measuring sustainable development.

  17. Jovian Plasma Torus Interaction with Europa: 3D Hybrid Kinetic Simulation. First results

    Science.gov (United States)

    Lipatov, A. S.; Cooper, J. F.; Paterson, W. R.; Sittler, E. C.; Hartle, R. E.; Simpson, D. G.

    2010-01-01

    The hybrid kinetic model supports comprehensive simulation of the interaction between different spatial and energetic elements of the Europa-moon-magnetosphere system with respect to variable upstream magnetic field and flux or density distributions of plasma and energetic ions, electrons, and neutral atoms. This capability is critical for improving the interpretation of the existing Europa flyby measurements from the Galileo orbiter mission, and for planning flyby and orbital measurements, (including the surface and atmospheric compositions) for future missions. The simulations are based on recent models of the atmosphere of Europa (Cassidy etal.,2007;Shematovichetal.,2005). In contrast to previous approaches with MHD simulations, the hybrid model allows us to fully take into account the finite gyro radius effect and electron pressure, and to correctly estimate the ion velocity distribution and the fluxes along the magnetic field (assuming an initial Maxwellian velocity distribution for upstream background ions).Non-thermal distributions of upstream plasma will be addressed in future work. Photoionization,electron-impact ionization, charge exchange and collisions between the ions and neutrals are also included in our model. We consider two models for background plasma:(a) with O(++) ions; (b) with O(++) and S(++) ions. The majority of O2 atmosphere is thermal with an extended cold population (Cassidyetal.,2007). A few first simulations already include an induced magnetic dipole; however, several important effects of induced magnetic fields arising from oceanic shell conductivity will be addressed in later work.

  18. Modeling of Reactor Kinetics and Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Matthew Johnson; Scott Lucas; Pavel Tsvetkov

    2010-09-01

    In order to model a full fuel cycle in a nuclear reactor, it is necessary to simulate the short time-scale kinetic behavior of the reactor as well as the long time-scale dynamics that occur with fuel burnup. The former is modeled using the point kinetics equations, while the latter is modeled by coupling fuel burnup equations with the kinetics equations. When the equations are solved simultaneously with a nonlinear equation solver, the end result is a code with the unique capability of modeling transients at any time during a fuel cycle.

  19. The kinetics of force-dependent hybridization and strand-peeling of short DNA fragments

    Science.gov (United States)

    Yang, ZhouJie; Yuan, GuoHua; Zhai, WeiLi; Yan, Jie; Chen, Hu

    2016-08-01

    Deoxyribonucleic acid (DNA) carries the genetic information in all living organisms. It consists of two interwound single-stranded (ss) strands, forming a double-stranded (ds) DNA with a right-handed double-helical conformation. The two strands are held together by highly specific basepairing interactions and are further stabilized by stacking between adjacent basepairs. A transition from a dsDNA to two separated ssDNA is called melting and the reverse transition is called hybridization. Applying a tensile force to a dsDNA can result in a particular type of DNA melting, during which one ssDNA strand is peeled away from the other. In this work, we studied the kinetics of strand-peeling and hybridization of short DNA under tensile forces. Our results show that the force-dependent strand-peeling and hybridization can be described with a simple two-state model. Importantly, detailed analysis of the force-dependent transition rates revealed that the transition state consists of several basepairs dsDNA.

  20. Subproton-scale Cascades in Solar Wind Turbulence: Driven Hybrid-kinetic Simulations

    Science.gov (United States)

    Cerri, S. S.; Califano, F.; Jenko, F.; Told, D.; Rincon, F.

    2016-05-01

    A long-lasting debate in space plasma physics concerns the nature of subproton-scale fluctuations in solar wind (SW) turbulence. Over the past decade, a series of theoretical and observational studies were presented in favor of either kinetic Alfvén wave (KAW) or whistler turbulence. Here, we investigate numerically the nature of the subproton-scale turbulent cascade for typical SW parameters by means of unprecedented high-resolution simulations of forced hybrid-kinetic turbulence in two real-space and three velocity-space dimensions. Our analysis suggests that small-scale turbulence in this model is dominated by KAWs at β ≳ 1 and by magnetosonic/whistler fluctuations at lower β. The spectral properties of the turbulence appear to be in good agreement with theoretical predictions. A tentative interpretation of this result in terms of relative changes in the damping rates of the different waves is also presented. Overall, the results raise interesting new questions about the properties and variability of subproton-scale turbulence in the SW, including its possible dependence on the plasma β, and call for detailed and extensive parametric explorations of driven kinetic turbulence in three dimensions.

  1. Kinetics of toluene alkylation with methanol catalyzed by pure and hybridized HZSM-5 catalysts

    KAUST Repository

    Alabi, Wahab

    2012-07-01

    A kinetic study of toluene alkylation with methanol was performed over pure HZSM-5, mordenite/ZSM-5 (hybrid of mordenite and HZSM-5), and ZM13 (composite mixture of HZSM-5 and MCM-41 at pH 13). Experimental runs were conducted using a batch fluidized bed reactor at temperatures of 300, 350 and 400 °C and reaction times of 3, 5, 7, 10, 13, 15 and 20. s. The rate of toluene methylation and toluene disproportionation were studied on the three catalysts (toluene alkylation is usually accompanied by toluene disproportionation on acid catalyst). Based on the results obtained, a simplified power law kinetic model consisting of three reactions was developed to estimate the activation energies of toluene methylation and disproportionation simultaneously. Coke formation on catalysts was accounted for using both reaction time and reactant conversion decay functions. All parameters were estimated based on quasi-steady state approximation. Estimated kinetic parameters were in good agreement with experimental results. The order of alkylation ability of the catalysts was found to be ZM13 > HZSM-5 > mordenite/ZSM-5, while the reverse is for toluene disproportionation (mordenite/ZSM-5 > HZSM-5 > ZM13). Thus, alkylation of toluene is most favorable on ZM13 due to combined effect of mesoporosity induced through its synthetic route and acid content. Toluene/MeOH molar ratio of 1:1 was most suitable for toluene alkylation reaction. © 2012 Elsevier B.V.

  2. An equilibrium and kinetic modeling

    African Journals Online (AJOL)

    SERVER

    2007-06-18

    Jun 18, 2007 ... Potato dextrose agar medium was prepared by taking 200 g of peeled and sliced potato with .... of glucose as carbon source and ammonium chloride as nitrogen source each. .... Pore and solid diffusion kinetics in fixed bed ...

  3. Kinetic Modeling of Sunflower Grain Filling and Fatty Acid Biosynthesis

    Science.gov (United States)

    Durruty, Ignacio; Aguirrezábal, Luis A. N.; Echarte, María M.

    2016-01-01

    Grain growth and oil biosynthesis are complex processes that involve various enzymes placed in different sub-cellular compartments of the grain. In order to understand the mechanisms controlling grain weight and composition, we need mathematical models capable of simulating the dynamic behavior of the main components of the grain during the grain filling stage. In this paper, we present a non-structured mechanistic kinetic model developed for sunflower grains. The model was first calibrated for sunflower hybrid ACA855. The calibrated model was able to predict the theoretical amount of carbohydrate equivalents allocated to the grain, grain growth and the dynamics of the oil and non-oil fraction, while considering maintenance requirements and leaf senescence. Incorporating into the model the serial-parallel nature of fatty acid biosynthesis permitted a good representation of the kinetics of palmitic, stearic, oleic, and linoleic acids production. A sensitivity analysis showed that the relative influence of input parameters changed along grain development. Grain growth was mostly affected by the specific growth parameter (μ′) while fatty acid composition strongly depended on their own maximum specific rate parameters. The model was successfully applied to two additional hybrids (MG2 and DK3820). The proposed model can be the first building block toward the development of a more sophisticated model, capable of predicting the effects of environmental conditions on grain weight and composition, in a comprehensive and quantitative way. PMID:27242809

  4. Kinetic exchange models for social opinion formation

    CERN Document Server

    Lallouache, Mehdi; Chakrabarti, Bikas K

    2010-01-01

    We propose a minimal model for the collective dynamics of opinion formation in the society, by modifying kinetic exchange dynamics studied in the context of income, money or wealth distributions in a society.

  5. Kinetic Modeling of Paraffin Aromatization over Zeolites: A Design Perspective

    Science.gov (United States)

    Bhan, Aditya; Katare, Santhoji; Caruthers, James; Lauterbach, Jochen; Venkatasubramanian, Venkat; Delgass, Nicholas

    2002-03-01

    A generic framework for catalyst design involving the solution of a forward predictive problem using hybrid models and the inverse problem using evolutionary algorithms has been proposed. In that context, we investigate the aromatization of light paraffins over HZSM-5 to obtain the catalyst descriptors and associated kinetic parameters that predict performance. A detailed kinetic model that can fundamentally quantify the catalytic properties of acid sites in terms of intrinsic parameters such as rate constants and activation energies of elementary steps is developed on the basis of the following types of reactions: adsorption/desorption, oligomerization/ beta-scission, hydride transfer, protolysis and aromatization. The reaction network so generated has been grouped under various reaction families taking into account the different stabilities and reactivities of the adsorbed carbenium/carbonium ions. The detailed parameterization of each reaction type, optimizing fits to data, linking catalyst descriptors to performance, and means of improving the robustness of the model will be presented.

  6. Chemical Kinetic Modeling of Advanced Transportation Fuels

    Energy Technology Data Exchange (ETDEWEB)

    PItz, W J; Westbrook, C K; Herbinet, O

    2009-01-20

    Development of detailed chemical kinetic models for advanced petroleum-based and nonpetroleum based fuels is a difficult challenge because of the hundreds to thousands of different components in these fuels and because some of these fuels contain components that have not been considered in the past. It is important to develop detailed chemical kinetic models for these fuels since the models can be put into engine simulation codes used for optimizing engine design for maximum efficiency and minimal pollutant emissions. For example, these chemistry-enabled engine codes can be used to optimize combustion chamber shape and fuel injection timing. They also allow insight into how the composition of advanced petroleum-based and non-petroleum based fuels affect engine performance characteristics. Additionally, chemical kinetic models can be used separately to interpret important in-cylinder experimental data and gain insight into advanced engine combustion processes such as HCCI and lean burn engines. The objectives are: (1) Develop detailed chemical kinetic reaction models for components of advanced petroleum-based and non-petroleum based fuels. These fuels models include components from vegetable-oil-derived biodiesel, oil-sand derived fuel, alcohol fuels and other advanced bio-based and alternative fuels. (2) Develop detailed chemical kinetic reaction models for mixtures of non-petroleum and petroleum-based components to represent real fuels and lead to efficient reduced combustion models needed for engine modeling codes. (3) Characterize the role of fuel composition on efficiency and pollutant emissions from practical automotive engines.

  7. Kinetics of hybridization on surface oligonucleotide microchips: theory, experiment, and comparison with hybridization on gel-based microchips.

    Science.gov (United States)

    Sorokin, N V; Chechetkin, V R; Pan'kov, S V; Somova, O G; Livshits, M A; Donnikov, M Y; Turygin, A Y; Barsky, V E; Zasedatelev, A S

    2006-08-01

    The optimal design of oligonucleotide microchips and efficient discrimination between perfect and mismatch duplexes strongly depend on the external transport of target DNA to the cells with immobilized probes as well as on respective association and dissociation rates at the duplex formation. In this paper we present the relevant theory for hybridization of DNA fragments with oligonucleotide probes immobilized in the cells on flat substrate. With minor modifications, our theory also is applicable to reaction-diffusion hybridization kinetics for the probes immobilized on the surface of microbeads immersed in hybridization solution. The main theoretical predictions are verified with control experiments. Besides that, we compared the characteristics of the surface and gel-based oligonucleotide microchips. The comparison was performed for the chips printed with the same pin robot, for the signals measured with the same devices and processed by the same technique, and for the same hybridization conditions. The sets of probe oligonucleotides and the concentrations of probes in respective solutions used for immobilization on each platform were identical as well. We found that, despite the slower hybridization kinetics, the fluorescence signals and mutation discrimination efficiency appeared to be higher for the gel-based microchips with respect to their surface counterparts even for the relatively short hybridization time about 0.5-1 hour. Both the divergence between signals for perfects and the difference in mutation discrimination efficiency for the counterpart platforms rapidly grow with incubation time. In particular, for hybridization during 3 h the signals for gel-based microchips surpassed their surface counterparts in 5-20 times, while the ratios of signals for perfect-mismatch pairs for gel microchips exceeded the corresponding ratios for surface microchips in 2-4 times. These effects may be attributed to the better immobilization efficiency and to the higher

  8. A hybrid Fermi-Ulam-bouncer model

    Energy Technology Data Exchange (ETDEWEB)

    Leonel, Edson D; McClintock, P V E [Department of Physics, Lancaster University, Lancaster LA1 4YB (United Kingdom)

    2005-01-28

    Some dynamical and chaotic properties are studied for a classical particle bouncing between two rigid walls, one of which is fixed and the other moves in time, in the presence of an external field. The system is a hybrid, behaving not as a purely Fermi-Ulam model, nor as a bouncer, but as a combination of the two. We consider two different kinds of motion of the moving wall: (i) periodic and (ii) random. The dynamics of the model is studied via a two-dimensional nonlinear area-preserving map. We confirm that, for periodic oscillations, our model recovers the well-known results of the Fermi-Ulam model in the limit of zero external field. For intense external fields, we establish the range of control parameters values within which invariant spanning curves are observed below the chaotic sea in the low energy domain. We characterize this chaotic low energy region in terms of Lyapunov exponents. We also show that the velocity of the particle, and hence also its kinetic energy, grow according to a power law when the wall moves randomly, yielding clear evidence of Fermi acceleration.

  9. Kinetic cascade beyond MHD of solar wind turbulence in two-dimensional hybrid simulations

    CERN Document Server

    Verscharen, Daniel; Motschmann, Uwe; Müller, Joachim

    2012-01-01

    The nature of solar wind turbulence in the dissipation range at scales much smaller than the large MHD scales remains under debate. Here a two-dimensional model based on the hybrid code abbreviated as A.I.K.E.F. is presented, which treats massive ions as particles obeying the kinetic Vlasov equation and massless electrons as a neutralizing fluid. Up to a certain wavenumber in the MHD regime, the numerical system is initialized by assuming a superposition of isotropic Alfv\\'en waves with amplitudes that follow the empirically confirmed spectral law of Kolmogorov. Then turbulence develops and energy cascades into the dispersive spectral range, where also dissipative effects occur. Under typical solar wind conditions, weak turbulence develops as a superposition of normal modes in the kinetic regime. Spectral analysis in the direction parallel to the background magnetic field reveals a cascade of left-handed Alfv\\'en/ion-cyclotron waves up to wave vectors where their resonant absorption sets in, as well as a cont...

  10. Subproton-scale cascades in solar wind turbulence: driven hybrid-kinetic simulations

    CERN Document Server

    Cerri, S S; Jenko, F; Told, D; Rincon, F

    2016-01-01

    A long-lasting debate in space plasma physics concerns the nature of subproton-scale fluctuations in solar wind (SW) turbulence. Over the past decade, a series of theoretical and observational studies were presented in favor of either kinetic Alfv\\'en wave (KAW) or whistler turbulence. Here, we investigate numerically the nature of the subproton-scale turbulent cascade for typical SW parameters by means of unprecedented high-resolution simulations of forced hybrid-kinetic turbulence in two real-space and three velocity-space dimensions. Our analysis suggests that small-scale turbulence in this model is dominated by KAWs at $\\beta\\gtrsim1$ and by magnetosonic/whistler fluctuations at lower $\\beta$. The spectral properties of the turbulence appear to be in good agreement with theoretical predictions. A tentative interpretation of this result in terms of relative changes in the damping rates of the different waves is also presented. Overall, the results raise interesting new questions about the properties and va...

  11. A kinetic model for predicting biodegradation.

    Science.gov (United States)

    Dimitrov, S; Pavlov, T; Nedelcheva, D; Reuschenbach, P; Silvani, M; Bias, R; Comber, M; Low, L; Lee, C; Parkerton, T; Mekenyan, O

    2007-01-01

    Biodegradation plays a key role in the environmental risk assessment of organic chemicals. The need to assess biodegradability of a chemical for regulatory purposes supports the development of a model for predicting the extent of biodegradation at different time frames, in particular the extent of ultimate biodegradation within a '10 day window' criterion as well as estimating biodegradation half-lives. Conceptually this implies expressing the rate of catabolic transformations as a function of time. An attempt to correlate the kinetics of biodegradation with molecular structure of chemicals is presented. A simplified biodegradation kinetic model was formulated by combining the probabilistic approach of the original formulation of the CATABOL model with the assumption of first order kinetics of catabolic transformations. Nonlinear regression analysis was used to fit the model parameters to OECD 301F biodegradation kinetic data for a set of 208 chemicals. The new model allows the prediction of biodegradation multi-pathways, primary and ultimate half-lives and simulation of related kinetic biodegradation parameters such as biological oxygen demand (BOD), carbon dioxide production, and the nature and amount of metabolites as a function of time. The model may also be used for evaluating the OECD ready biodegradability potential of a chemical within the '10-day window' criterion.

  12. Adsorption studies of molasse's wastewaters on activated carbon: modelling with a new fractal kinetic equation and evaluation of kinetic models.

    Science.gov (United States)

    Figaro, S; Avril, J P; Brouers, F; Ouensanga, A; Gaspard, S

    2009-01-30

    Adsorption kinetic of molasses wastewaters after anaerobic digestion (MSWD) and melanoidin respectively on activated carbon was studied at different pH. The kinetic parameters could be determined using classical kinetic equations and a recently published fractal kinetic equation. A linear form of this equation can also be used to fit adsorption data. Even with lower correlation coefficients the fractal kinetic equation gives lower normalized standard deviation values than the pseudo-second order model generally used to fit adsorption kinetic data, indicating that the fractal kinetic model is much more accurate for describing the kinetic adsorption data than the pseudo-second order kinetic model.

  13. Kinetic models for the VASIMR thruster helicon plasma source

    Science.gov (United States)

    Batishchev, Oleg; Molvig, Kim

    2001-10-01

    Helicon gas discharge [1] is widely used by industry because of its remarkable efficiency [2]. High energy and fuel efficiencies make it very attractive for space electrical propulsion applications. For example, helicon plasma source is used in the high specific impulse VASIMR [3] plasma thruster, including experimental prototypes VX-3 and upgraded VX-10 [4] configurations, which operate with hydrogen (deuterium) and helium plasmas. We have developed a set of models for the VASIMR helicon discharge. Firstly, we use zero-dimensional energy and mass balance equations to characterize partially ionized gas condition/composition. Next, we couple it to one-dimensional hybrid model [6] for gas flow in the quartz tube of the helicon. We compare hybrid model results to a purely kinetic simulation of propellant flow in gas feed + helicon source subsystem. Some of the experimental data [3-4] are explained. Lastly, we discuss full-scale kinetic modeling of coupled gas and plasmas [5-6] in the helicon discharge. [1] M.A.Lieberman, A.J.Lihtenberg, 'Principles of ..', Wiley, 1994; [2] F.F.Chen, Plas. Phys. Contr. Fus. 33, 339, 1991; [3] F.Chang-Diaz et al, Bull. APS 45 (7) 129, 2000; [4] J.Squire et al., Bull. APS 45 (7) 130, 2000; [5] O.Batishchev et al, J. Plasma Phys. 61, part II, 347, 1999; [6] O.Batishchev, K.Molvig, AIAA technical paper 2000-3754, -14p, 2001.

  14. Jovian plasma torus interaction with Europa. Plasma wake structure and effect of inductive magnetic field: 3D Hybrid kinetic simulation

    CERN Document Server

    Lipatov, A S; Paterson, W R; Sittler, E C; Hartle, R E; Simpson, D G

    2012-01-01

    The hybrid kinetic model supports comprehensive simulation of the interaction between different spatial and energetic elements of the Europa moon-magnetosphere system with respect a to variable upstream magnetic field and flux or density distributions of plasma and energetic ions, electrons, and neutral atoms. This capability is critical for improving the interpretation of the existing Europa flyby measurements from the Galileo Orbiter mission, and for planning flyby and orbital measurements (including the surface and atmospheric compositions) for future missions. The simulations are based on recent models of the atmosphere of Europa (Cassidy et al., 2007; Shematovich et al., 2005). In contrast to previous approaches with MHD simulations, the hybrid model allows us to fully take into account the finite gyroradius effect and electron pressure, and to correctly estimate the ion velocity distribution and the fluxes along the magnetic field (assuming an initial Maxwellian velocity distribution for upstream backgr...

  15. Travelling waves in hybrid chemotaxis models

    CERN Document Server

    Franz, Benjamin; Painter, Kevin J; Erban, Radek

    2013-01-01

    Hybrid models of chemotaxis combine agent-based models of cells with partial differential equation models of extracellular chemical signals. In this paper, travelling wave properties of hybrid models of bacterial chemotaxis are investigated. Bacteria are modelled using an agent-based (individual-based) approach with internal dynamics describing signal transduction. In addition to the chemotactic behaviour of the bacteria, the individual-based model also includes cell proliferation and death. Cells consume the extracellular nutrient field (chemoattractant) which is modelled using a partial differential equation. Mesoscopic and macroscopic equations representing the behaviour of the hybrid model are derived and the existence of travelling wave solutions for these models is established. It is shown that cell proliferation is necessary for the existence of non-transient (stationary) travelling waves in hybrid models. Additionally, a numerical comparison between the wave speeds of the continuum models and the hybr...

  16. Hadron rapidity spectra within a hybrid model

    CERN Document Server

    Khvorostukhin, A S

    2016-01-01

    A 2-stage hybrid model is proposed that joins the fast initial state of interaction, described by the hadron string dynamics (HSD) model, to subsequent evolution of the expanding system at the second stage, treated within ideal hydrodynamics. The developed hybrid model is assigned to describe heavy-ion collisions in the energy range of the NICA collider under construction in Dubna. Generally, the model is in reasonable agreement with the available data on proton rapidity spectra. However, reproducing proton rapidity spectra, our hybrid model cannot describe the rapidity distributions of pions. The model should be improved by taking into consideration viscosity effects at the hydrodynamical stage of system evolution.

  17. Statistical Model Checking for Stochastic Hybrid Systems

    DEFF Research Database (Denmark)

    David, Alexandre; Du, Dehui; Larsen, Kim Guldstrand

    2012-01-01

    This paper presents novel extensions and applications of the UPPAAL-SMC model checker. The extensions allow for statistical model checking of stochastic hybrid systems. We show how our race-based stochastic semantics extends to networks of hybrid systems, and indicate the integration technique ap...

  18. 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.

  19. Kinetic models with randomly perturbed binary collisions

    CERN Document Server

    Bassetti, Federico; Toscani, Giuseppe

    2010-01-01

    We introduce a class of Kac-like kinetic equations on the real line, with general random collisional rules, which include as particular cases models for wealth redistribution in an agent-based market or models for granular gases with a background heat bath. Conditions on these collisional rules which guarantee both the existence and uniqueness of equilibrium profiles and their main properties are found. We show that the characterization of these stationary solutions is of independent interest, since the same profiles are shown to be solutions of different evolution problems, both in the econophysics context and in the kinetic theory of rarefied gases.

  20. Kinetics and thermodynamics of DNA, RNA, and hybrid duplex formation.

    Science.gov (United States)

    Rauzan, Brittany; McMichael, Elizabeth; Cave, Rachel; Sevcik, Lesley R; Ostrosky, Kara; Whitman, Elisabeth; Stegemann, Rachel; Sinclair, Audra L; Serra, Martin J; Deckert, Alice A

    2013-02-05

    The rates of duplex formation for two octamers of DNA (5' d-CACGGCTC/5' d-GAGCCGTG and 5' d-CACAGCAC/5' d-GTGCTGTG), the homologous RNA, and both sets of hybrids in 1 M NaCl buffer have been measured using stopped-flow spectroscopy. In addition, the thermodynamic parameters, ΔH° and ΔS°, have been determined for the same sequences under the same buffer conditions using optical melting techniques. These data reveal a linear free energy relationship between the free energy of activation for denaturation and the change in free energy for formation of the duplexes. This relationship indicates that these duplex formation reactions occur through a common unstructured transition state that is more similar to the single strands in solution than to the ensuing duplex. In addition, these data confirm that the greater stability of RNA duplexes relative to that of homologous DNA and hybrid duplexes is controlled by the denaturation rate and not the duplex formation rate.

  1. 3D electrostatic gyrokinetic electron and fully kinetic ion simulation of lower-hybrid drift instability of Harris current sheet

    Science.gov (United States)

    Wang, Zhenyu; Lin, Yu; Wang, Xueyi; Tummel, Kurt; Chen, Liu

    2016-07-01

    The eigenmode stability properties of three-dimensional lower-hybrid-drift-instabilities (LHDI) in a Harris current sheet with a small but finite guide magnetic field have been systematically studied by employing the gyrokinetic electron and fully kinetic ion (GeFi) particle-in-cell (PIC) simulation model with a realistic ion-to-electron mass ratio mi/me . In contrast to the fully kinetic PIC simulation scheme, the fast electron cyclotron motion and plasma oscillations are systematically removed in the GeFi model, and hence one can employ the realistic mi/me . The GeFi simulations are benchmarked against and show excellent agreement with both the fully kinetic PIC simulation and the analytical eigenmode theory. Our studies indicate that, for small wavenumbers, ky, along the current direction, the most unstable eigenmodes are peaked at the location where k →.B → =0 , consistent with previous analytical and simulation studies. Here, B → is the equilibrium magnetic field and k → is the wavevector perpendicular to the nonuniformity direction. As ky increases, however, the most unstable eigenmodes are found to be peaked at k →.B → ≠0 . In addition, the simulation results indicate that varying mi/me , the current sheet width, and the guide magnetic field can affect the stability of LHDI. Simulations with the varying mass ratio confirm the lower hybrid frequency and wave number scalings.

  2. Kinetic and hydrodynamic models of chemotactic aggregation

    CERN Document Server

    Chavanis, Pierre-Henri

    2007-01-01

    We derive general kinetic and hydrodynamic models of chemotactic aggregation that describe certain features of the morphogenesis of biological colonies (like bacteria, amoebae, endothelial cells or social insects). Starting from a stochastic model defined in terms of N coupled Langevin equations, we derive a nonlinear mean field Fokker-Planck equation governing the evolution of the distribution function of the system in phase space. By taking the successive moments of this kinetic equation and using a local thermodynamic equilibrium condition, we derive a set of hydrodynamic equations involving a damping term. In the limit of small frictions, we obtain a hyperbolic model describing the formation of network patterns (filaments) and in the limit of strong frictions we obtain a parabolic model which is a generalization of the standard Keller-Segel model describing the formation of clusters (clumps). Our approach connects and generalizes several models introduced in the chemotactic literature. We discuss the anal...

  3. Hybrid neural network models of transducers

    Science.gov (United States)

    Xie, Shilin; Zhang, Xinong; Chen, Shenglai; Zhu, Changchun

    2011-10-01

    A hybrid neural network (NN) approach is proposed and applied to modeling of transducers in the paper. The modeling procedures are also presented in detail. First, the simulated studies on the modeling of single input-single output and multi input-multi output transducers are conducted respectively by use of the developed hybrid NN scheme. Secondly, the hybrid NN modeling approach is utilized to characterize a six-axis force sensor prototype based on the measured data. The results show that the hybrid NN approach can significantly improve modeling precision in comparison with the conventional modeling method. In addition, the method is superior to NN black-box modeling because the former possesses smaller network scale, higher convergence speed, higher model precision and better generalization performance.

  4. Utilization of rotor kinetic energy storage for hybrid vehicles

    Science.gov (United States)

    Hsu, John S.

    2011-05-03

    A power system for a motor vehicle having an internal combustion engine, the power system comprises an electric machine (12) further comprising a first excitation source (47), a permanent magnet rotor (28) and a magnetic coupling rotor (26) spaced from the permanent magnet rotor and at least one second excitation source (43), the magnetic coupling rotor (26) also including a flywheel having an inertial mass to store kinetic energy during an initial acceleration to an operating speed; and wherein the first excitation source is electrically connected to the second excitation source for power cycling such that the flywheel rotor (26) exerts torque on the permanent magnet rotor (28) to assist braking and acceleration of the permanent magnet rotor (28) and consequently, the vehicle. An axial gap machine and a radial gap machine are disclosed and methods of the invention are also disclosed.

  5. A kinetic model of zircon thermoluminescence

    NARCIS (Netherlands)

    Turkin, A.A.; Es, H.J. van; Vainshtein, D.I.; Hartog, H.W. den

    A kinetic model of zircon thermoluminescence (TL) has been constructed to simulate the processes and stages relevant to thermoluminescent dating such as: filling of electron and hole traps during the excitation stage both for natural and laboratory irradiation; the time dependence of fading after

  6. 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 effec

  7. Gaussian kinetic model for granular gases.

    Science.gov (United States)

    Dufty, James W; Baskaran, Aparna; Zogaib, Lorena

    2004-05-01

    A kinetic model for the Boltzmann equation is proposed and explored as a practical means to investigate the properties of a dilute granular gas. It is shown that all spatially homogeneous initial distributions approach a universal "homogeneous cooling solution" after a few collisions. The homogeneous cooling solution (HCS) is studied in some detail and the exact solution is compared with known results for the hard sphere Boltzmann equation. It is shown that all qualitative features of the HCS, including the nature of overpopulation at large velocities, are reproduced by the kinetic model. It is also shown that all the transport coefficients are in excellent agreement with those from the Boltzmann equation. Also, the model is specialized to one having a velocity independent collision frequency and the resulting HCS and transport coefficients are compared to known results for the Maxwell model. The potential of the model for the study of more complex spatially inhomogeneous states is discussed.

  8. Evaluating the Pedagogical Potential of Hybrid Models

    Science.gov (United States)

    Levin, Tzur; Levin, Ilya

    2013-01-01

    The paper examines how the use of hybrid models--that consist of the interacting continuous and discrete processes--may assist in teaching system thinking. We report an experiment in which undergraduate students were asked to choose between a hybrid and a continuous solution for a number of control problems. A correlation has been found between…

  9. Harmonious Unifying Hybrid Preferential Supernetwork Model

    Institute of Scientific and Technical Information of China (English)

    LIU; Qiang; FANG; Jin-qing; LI; Yong

    2015-01-01

    The basic concepts and methods for harmonious unifying hybrid preferential model(HUHPM)are based on random preferential attachment(RPA)mixed with deterministic preferential attachment(DPA),so there is only one unified hybrid ratio dr,which is defined as:

  10. 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.

  11. Real-time reliable determination of binding kinetics of DNA hybridization using a multi-channel graphene biosensor

    Science.gov (United States)

    Xu, Shicai; Zhan, Jian; Man, Baoyuan; Jiang, Shouzhen; Yue, Weiwei; Gao, Shoubao; Guo, Chengang; Liu, Hanping; Li, Zhenhua; Wang, Jihua; Zhou, Yaoqi

    2017-03-01

    Reliable determination of binding kinetics and affinity of DNA hybridization and single-base mismatches plays an essential role in systems biology, personalized and precision medicine. The standard tools are optical-based sensors that are difficult to operate in low cost and to miniaturize for high-throughput measurement. Biosensors based on nanowire field-effect transistors have been developed, but reliable and cost-effective fabrication remains a challenge. Here, we demonstrate that a graphene single-crystal domain patterned into multiple channels can measure time- and concentration-dependent DNA hybridization kinetics and affinity reliably and sensitively, with a detection limit of 10 pM for DNA. It can distinguish single-base mutations quantitatively in real time. An analytical model is developed to estimate probe density, efficiency of hybridization and the maximum sensor response. The results suggest a promising future for cost-effective, high-throughput screening of drug candidates, genetic variations and disease biomarkers by using an integrated, miniaturized, all-electrical multiplexed, graphene-based DNA array.

  12. Real-time reliable determination of binding kinetics of DNA hybridization using a multi-channel graphene biosensor

    Science.gov (United States)

    Xu, Shicai; Zhan, Jian; Man, Baoyuan; Jiang, Shouzhen; Yue, Weiwei; Gao, Shoubao; Guo, Chengang; Liu, Hanping; Li, Zhenhua; Wang, Jihua; Zhou, Yaoqi

    2017-01-01

    Reliable determination of binding kinetics and affinity of DNA hybridization and single-base mismatches plays an essential role in systems biology, personalized and precision medicine. The standard tools are optical-based sensors that are difficult to operate in low cost and to miniaturize for high-throughput measurement. Biosensors based on nanowire field-effect transistors have been developed, but reliable and cost-effective fabrication remains a challenge. Here, we demonstrate that a graphene single-crystal domain patterned into multiple channels can measure time- and concentration-dependent DNA hybridization kinetics and affinity reliably and sensitively, with a detection limit of 10 pM for DNA. It can distinguish single-base mutations quantitatively in real time. An analytical model is developed to estimate probe density, efficiency of hybridization and the maximum sensor response. The results suggest a promising future for cost-effective, high-throughput screening of drug candidates, genetic variations and disease biomarkers by using an integrated, miniaturized, all-electrical multiplexed, graphene-based DNA array. PMID:28322227

  13. Computational model for Halorhodopsin photocurrent kinetics

    Science.gov (United States)

    Bravo, Jaime; Stefanescu, Roxana; Talathi, Sachin

    2013-03-01

    Optogenetics is a rapidly developing novel optical stimulation technique that employs light activated ion channels to excite (using channelrhodopsin (ChR)) or suppress (using halorhodopsin (HR)) impulse activity in neurons with high temporal and spatial resolution. This technique holds enormous potential to externally control activity states in neuronal networks. The channel kinetics of ChR and HR are well understood and amenable for mathematical modeling. Significant progress has been made in recent years to develop models for ChR channel kinetics. To date however, there is no model to mimic photocurrents produced by HR. Here, we report the first model developed for HR photocurrents based on a four-state model of the HR photocurrent kinetics. The model provides an excellent fit (root-mean-square error of 3.1862x10-4, to an empirical profile of experimentally measured HR photocurrents. In combination, mathematical models for ChR and HR photocurrents can provide effective means to design test light based control systems to regulate neural activity, which in turn may have implications for the development of novel light based stimulation paradigms for brain disease control. I would like to thank the University of Florida and the Physics Research Experience for Undergraduates (REU) program, funded through NSF DMR-1156737. This research was also supported through start-up funds provided to Dr. Sachin Talathi

  14. Modeling inhomogeneous DNA replication kinetics.

    Directory of Open Access Journals (Sweden)

    Michel G Gauthier

    Full Text Available In eukaryotic organisms, DNA replication is initiated at a series of chromosomal locations called origins, where replication forks are assembled proceeding bidirectionally to replicate the genome. The distribution and firing rate of these origins, in conjunction with the velocity at which forks progress, dictate the program of the replication process. Previous attempts at modeling DNA replication in eukaryotes have focused on cases where the firing rate and the velocity of replication forks are homogeneous, or uniform, across the genome. However, it is now known that there are large variations in origin activity along the genome and variations in fork velocities can also take place. Here, we generalize previous approaches to modeling replication, to allow for arbitrary spatial variation of initiation rates and fork velocities. We derive rate equations for left- and right-moving forks and for replication probability over time that can be solved numerically to obtain the mean-field replication program. This method accurately reproduces the results of DNA replication simulation. We also successfully adapted our approach to the inverse problem of fitting measurements of DNA replication performed on single DNA molecules. Since such measurements are performed on specified portion of the genome, the examined DNA molecules may be replicated by forks that originate either within the studied molecule or outside of it. This problem was solved by using an effective flux of incoming replication forks at the model boundaries to represent the origin activity outside the studied region. Using this approach, we show that reliable inferences can be made about the replication of specific portions of the genome even if the amount of data that can be obtained from single-molecule experiments is generally limited.

  15. Reduced Chemical Kinetic Model for Titan Entries

    Directory of Open Access Journals (Sweden)

    Romain Savajano

    2011-01-01

    Full Text Available A reduced chemical kinetic model for Titan's atmosphere has been developed. This new model with 18 species and 28 reactions includes the mainfeatures of a more complete scheme, respecting the radiative fluxes. It has been verified against three key elements: a sensitivity analysis, the equilibrium chemical composition using shock tube simulations in CHEMKIN, and the results of computational fluid dynamics (CFDs simulations.

  16. Towards Modelling of Hybrid Systems

    DEFF Research Database (Denmark)

    Wisniewski, Rafal

    2006-01-01

    The article is an attempt to use methods of category theory and topology for analysis of hybrid systems. We use the notion of a directed topological space; it is a topological space together with a set of privileged paths. Dynamical systems are examples of directed topological spaces. A hybrid...... system consists of a number of dynamical systems that are glued together according to information encoded in the discrete part of the system. We develop a definition of a hybrid system as a functor from the category generated by a transition system to the category of directed topological spaces. Its...... directed homotopy colimit (geometric realization) is a single directed topological space. The behavior of hybrid systems can be then understood in terms of the behavior of dynamical systems through the directed homotopy colimit....

  17. Compartmental modeling and tracer kinetics

    CERN Document Server

    Anderson, David H

    1983-01-01

    This monograph is concerned with mathematical aspects of compartmental an­ alysis. In particular, linear models are closely analyzed since they are fully justifiable as an investigative tool in tracer experiments. The objective of the monograph is to bring the reader up to date on some of the current mathematical prob­ lems of interest in compartmental analysis. This is accomplished by reviewing mathematical developments in the literature, especially over the last 10-15 years, and by presenting some new thoughts and directions for future mathematical research. These notes started as a series of lectures that I gave while visiting with the Division of Applied ~1athematics, Brown University, 1979, and have developed in­ to this collection of articles aimed at the reader with a beginning graduate level background in mathematics. The text can be used as a self-paced reading course. With this in mind, exercises have been appropriately placed throughout the notes. As an aid in reading the material, the e~d of a ...

  18. Modeling hybrid perovskites by molecular dynamics.

    Science.gov (United States)

    Mattoni, Alessandro; Filippetti, Alessio; Caddeo, Claudia

    2017-02-01

    The topical review describes the recent progress in the modeling of hybrid perovskites by molecular dynamics simulations. Hybrid perovskites and in particular methylammonium lead halide (MAPI) have a tremendous technological relevance representing the fastest-advancing solar material to date. They also represent the paradigm of an organic-inorganic crystalline material with some conceptual peculiarities: an inorganic semiconductor for what concerns the electronic and absorption properties with a hybrid and solution processable organic-inorganic body. After briefly explaining the basic concepts of ab initio and classical molecular dynamics, the model potential recently developed for hybrid perovskites is described together with its physical motivation as a simple ionic model able to reproduce the main dynamical properties of the material. Advantages and limits of the two strategies (either ab initio or classical) are discussed in comparison with the time and length scales (from pico to microsecond scale) necessary to comprehensively study the relevant properties of hybrid perovskites from molecular reorientations to electrocaloric effects. The state-of-the-art of the molecular dynamics modeling of hybrid perovskites is reviewed by focusing on a selection of showcase applications of methylammonium lead halide: molecular cations disorder; temperature evolution of vibrations; thermally activated defects diffusion; thermal transport. We finally discuss the perspectives in the modeling of hybrid perovskites by molecular dynamics.

  19. Modeling hybrid perovskites by molecular dynamics

    Science.gov (United States)

    Mattoni, Alessandro; Filippetti, Alessio; Caddeo, Claudia

    2017-02-01

    The topical review describes the recent progress in the modeling of hybrid perovskites by molecular dynamics simulations. Hybrid perovskites and in particular methylammonium lead halide (MAPI) have a tremendous technological relevance representing the fastest-advancing solar material to date. They also represent the paradigm of an organic-inorganic crystalline material with some conceptual peculiarities: an inorganic semiconductor for what concerns the electronic and absorption properties with a hybrid and solution processable organic-inorganic body. After briefly explaining the basic concepts of ab initio and classical molecular dynamics, the model potential recently developed for hybrid perovskites is described together with its physical motivation as a simple ionic model able to reproduce the main dynamical properties of the material. Advantages and limits of the two strategies (either ab initio or classical) are discussed in comparison with the time and length scales (from pico to microsecond scale) necessary to comprehensively study the relevant properties of hybrid perovskites from molecular reorientations to electrocaloric effects. The state-of-the-art of the molecular dynamics modeling of hybrid perovskites is reviewed by focusing on a selection of showcase applications of methylammonium lead halide: molecular cations disorder; temperature evolution of vibrations; thermally activated defects diffusion; thermal transport. We finally discuss the perspectives in the modeling of hybrid perovskites by molecular dynamics.

  20. Thermodynamic and kinetic modelling: creep resistant materials

    DEFF Research Database (Denmark)

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

    2008-01-01

    particles and coarsening of MX, M23C6 and Laves phase particles. The modelling provided new insight into the long term stability of new steels. Modelling of the detrimental precipitation of Z phase Cr(V,Nb)N is described, which points to new approaches in alloy development for higher temperatures......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...

  1. Characterization and Curing Kinetics of Epoxy/Silica Nano-Hybrids

    Directory of Open Access Journals (Sweden)

    Cheng-Fu Yang

    2015-10-01

    Full Text Available The sol-gel technique was used to prepare epoxy/silica nano-hybrids. The thermal characteristics, curing kinetics and structure of epoxy/silica nano-hybrids were studied using differential scanning calorimetry (DSC, 29Si nuclear magnetic resonance (NMR and transmission electron microscopy (TEM. To improve the compatibility between the organic and inorganic phases, a coupling agent was used to modify the diglycidyl ether of bisphenol A (DGEBA epoxy. The sol-gel technique enables the silica to be successfully incorporated into the network of the hybrids, increasing the thermal stability and improving the mechanical properties of the prepared epoxy/silica nano-hybrids. An autocatalytic mechanism of the epoxy/SiO2 nanocomposites was observed. The low reaction rate of epoxy in the nanocomposites is caused by the steric hindrance in the network of hybrids that arises from the consuming of epoxide group in the network of hybrids by the silica. In the nanocomposites, the nano-scale silica particles had an average size of approximately 35 nm, and the particles were well dispersed in the epoxy matrix, according to the TEM images.

  2. Characterization and Curing Kinetics of Epoxy/Silica Nano-Hybrids

    Science.gov (United States)

    Yang, Cheng-Fu; Wang, Li-Fen; Wu, Song-Mao; Su, Chean-Cheng

    2015-01-01

    The sol-gel technique was used to prepare epoxy/silica nano-hybrids. The thermal characteristics, curing kinetics and structure of epoxy/silica nano-hybrids were studied using differential scanning calorimetry (DSC), 29Si nuclear magnetic resonance (NMR) and transmission electron microscopy (TEM). To improve the compatibility between the organic and inorganic phases, a coupling agent was used to modify the diglycidyl ether of bisphenol A (DGEBA) epoxy. The sol-gel technique enables the silica to be successfully incorporated into the network of the hybrids, increasing the thermal stability and improving the mechanical properties of the prepared epoxy/silica nano-hybrids. An autocatalytic mechanism of the epoxy/SiO2 nanocomposites was observed. The low reaction rate of epoxy in the nanocomposites is caused by the steric hindrance in the network of hybrids that arises from the consuming of epoxide group in the network of hybrids by the silica. In the nanocomposites, the nano-scale silica particles had an average size of approximately 35 nm, and the particles were well dispersed in the epoxy matrix, according to the TEM images. PMID:28793616

  3. Travelling Waves in Hybrid Chemotaxis Models

    KAUST Repository

    Franz, Benjamin

    2013-12-18

    Hybrid models of chemotaxis combine agent-based models of cells with partial differential equation models of extracellular chemical signals. In this paper, travelling wave properties of hybrid models of bacterial chemotaxis are investigated. Bacteria are modelled using an agent-based (individual-based) approach with internal dynamics describing signal transduction. In addition to the chemotactic behaviour of the bacteria, the individual-based model also includes cell proliferation and death. Cells consume the extracellular nutrient field (chemoattractant), which is modelled using a partial differential equation. Mesoscopic and macroscopic equations representing the behaviour of the hybrid model are derived and the existence of travelling wave solutions for these models is established. It is shown that cell proliferation is necessary for the existence of non-transient (stationary) travelling waves in hybrid models. Additionally, a numerical comparison between the wave speeds of the continuum models and the hybrid models shows good agreement in the case of weak chemotaxis and qualitative agreement for the strong chemotaxis case. In the case of slow cell adaptation, we detect oscillating behaviour of the wave, which cannot be explained by mean-field approximations. © 2013 Society for Mathematical Biology.

  4. HYbrid Coordinate Ocean Model (HYCOM): Global

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Global HYbrid Coordinate Ocean Model (HYCOM) and U.S. Navy Coupled Ocean Data Assimilation (NCODA) 3-day, daily forecast at approximately 9-km (1/12-degree)...

  5. Isothermal hybridization kinetics of DNA assembly of two-dimensional DNA origami.

    Science.gov (United States)

    Song, Jie; Zhang, Zhao; Zhang, Shuai; Liu, Lei; Li, Qiang; Xie, Erqing; Gothelf, Kurt Vesterager; Besenbacher, Flemming; Dong, Mingdong

    2013-09-09

    The Watson-Crick base-pairing with specificity and predictability makes DNA molecules suitable for building versatile nanoscale structures and devices, and the DNA origami method enables researchers to incorporate more complexities into DNA-based devices. Thermally controlled atomic force microscopy in combination with nanomechanical spectroscopy with forces controlled in the pico Newton (pN) range as a novel technique is introduced to directly investigate the kinetics of multistrand DNA hybridization events on DNA origami nanopores under defined isothermal conditions. For the synthesis of DNA nanostructures under isothermal conditions at 60 °C, a higher hybridization rate, fewer defects, and a higher stability are achieved compared to room-temperature studies. By quantifying the assembly times for filling pores in origami structures at several constant temperatures, the fill factors show a consistent exponential increase over time. Furthermore, the local hybridization rate can be accelerated by adding a higher concentration of the staples. The new insight gained on the kinetics of staple-scaffold hybridization on the synthesis of two dimensional DNA origami structures may open up new routes and ideas for designing DNA assembly systems with increased potential for their application.

  6. 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.

  7. Boltzmann Transport in Hybrid PIC HET Modeling

    Science.gov (United States)

    2015-07-01

    Paper 3. DATES COVERED (From - To) July 2015-July 2015 4. TITLE AND SUBTITLE Boltzmann transport in hybrid PIC HET modeling 5a. CONTRACT NUMBER In...produced a variety of self-consistent electron swarm codes, such as the Magboltz code, focused on directly solving the steady Boltzmann trans-port...Std. 239.18 Boltzmann transport in hybrid PIC HET modeling IEPC-2015- /ISTS-2015-b- Presented at Joint Conference of 30th International

  8. Statistical Model Checking for Stochastic Hybrid Systems

    DEFF Research Database (Denmark)

    David, Alexandre; Du, Dehui; Larsen, Kim Guldstrand

    2012-01-01

    This paper presents novel extensions and applications of the UPPAAL-SMC model checker. The extensions allow for statistical model checking of stochastic hybrid systems. We show how our race-based stochastic semantics extends to networks of hybrid systems, and indicate the integration technique...... applied for implementing this semantics in the UPPAAL-SMC simulation engine. We report on two applications of the resulting tool-set coming from systems biology and energy aware buildings....

  9. Prediction of melting temperatures in fluorescence in situ hybridization (FISH) procedures using thermodynamic models

    DEFF Research Database (Denmark)

    Fontenete, Sílvia; Guimarães, Nuno; Wengel, Jesper

    2016-01-01

    Abstract The thermodynamics and kinetics of DNA hybridization, i.e. the process of self-assembly of one, two or more complementary nucleic acid strands, has been studied for many years. The appearance of the nearest-neighbor model led to several theoretical and experimental papers on DNA thermody......Abstract The thermodynamics and kinetics of DNA hybridization, i.e. the process of self-assembly of one, two or more complementary nucleic acid strands, has been studied for many years. The appearance of the nearest-neighbor model led to several theoretical and experimental papers on DNA...... thermodynamics that provide reasonably accurate thermodynamic information on nucleic acid duplexes and allow estimation of the melting temperature. Because there are no thermodynamic models specifically developed to predict the hybridization temperature of a probe used in a fluorescence in situ hybridization...

  10. 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.

  11. Kinetic effects in edge plasma: kinetic modeling for edge plasma and detached divertor

    Science.gov (United States)

    Takizuka, T.

    2017-03-01

    Detached divertor is considered a solution for the heat control in magnetic-confinement fusion reactors. Numerical simulations using the comprehensive divertor codes based on the plasma fluid modeling are indispensable for the design of the detached divertor in future reactors. Since the agreement in the results between detached-divertor experiments and simulations has been rather fair but not satisfactory, further improvement of the modeling is required. The kinetic effect is one of key issues for improving the modeling. Complete kinetic behaviors are able to be simulated by the kinetic modeling. In this paper at first, major kinetic effects in edge plasma and detached divertor are listed. One of the most powerful kinetic models, particle-in-cell (PIC) model, is described in detail. Several results of PIC simulations of edge-plasma kinetic natures are presented. Future works on PIC modeling and simulation for the deeper understanding of edge plasma and detached divertor are discussed.

  12. A hybrid model of mammalian cell cycle regulation.

    Directory of Open Access Journals (Sweden)

    Rajat Singhania

    Full Text Available The timing of DNA synthesis, mitosis and cell division is regulated by a complex network of biochemical reactions that control the activities of a family of cyclin-dependent kinases. The temporal dynamics of this reaction network is typically modeled by nonlinear differential equations describing the rates of the component reactions. This approach provides exquisite details about molecular regulatory processes but is hampered by the need to estimate realistic values for the many kinetic constants that determine the reaction rates. It is difficult to estimate these kinetic constants from available experimental data. To avoid this problem, modelers often resort to 'qualitative' modeling strategies, such as Boolean switching networks, but these models describe only the coarsest features of cell cycle regulation. In this paper we describe a hybrid approach that combines the best features of continuous differential equations and discrete Boolean networks. Cyclin abundances are tracked by piecewise linear differential equations for cyclin synthesis and degradation. Cyclin synthesis is regulated by transcription factors whose activities are represented by discrete variables (0 or 1 and likewise for the activities of the ubiquitin-ligating enzyme complexes that govern cyclin degradation. The discrete variables change according to a predetermined sequence, with the times between transitions determined in part by cyclin accumulation and degradation and as well by exponentially distributed random variables. The model is evaluated in terms of flow cytometry measurements of cyclin proteins in asynchronous populations of human cell lines. The few kinetic constants in the model are easily estimated from the experimental data. Using this hybrid approach, modelers can quickly create quantitatively accurate, computational models of protein regulatory networks in cells.

  13. A hybrid wind farm parameterization for mesoscale and climate models

    Science.gov (United States)

    Pan, Y.; Archer, C. L.

    2016-12-01

    To better understand the potential impacts of wind farms on weather and climate at the local to regional scale, a new hybrid wind farm parameterization is proposed here for mesoscale models, such as the Weather Research and Forecasting Model (WRF), or climate models, such as the Community Atmosphere Model (CAM). All previous wind farm parameterizations treat all the wind turbines in the same grid cell as identical (i.e., they all share the same upstream wind velocity) and ignore the effect of wind direction. By contrast, the new hybrid model considers each individual wind turbine, based on its position in the layout and on wind direction. The new parameterization is developed starting from large eddy simulations (LES) of existing wind farms, in which the local flow around each wind turbine is directly simulated at high spatial ( 3.5 m) and temporal ( 0.1 s) resolutions and the effects of subgrid-scale processes are modeled. Based on analytic and statistical relationships between the LES results and several geometric properties of the wind farm layout (such as blockage ratio and blocking distance), the new hybrid parameterization predicts the local upstream wind speed of each individual wind turbine in the same grid cell, and thus successfully account for the effects of layout and wind direction with little computational cost. With the newly predicted upstream velocity, the turbine-induced forces and added turbulence kinetic energy (TKE) in the atmosphere are derived analytically. The wind speed, wind speed deficit, and TKE profiles and power production obtained with the hybrid parameterization for the test case (the 48-turbine Lillgrund wind farm in Sweden) are in better agreement with the LES results than previous parameterizations. Future work includes the insertion of the hybrid parameterization into the WRF code to assess impacts on near-surface properties, such as temperature and heat and momentum fluxes, in the region surrounding the wind farm.

  14. 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

  15. Nonlinear lower hybrid modeling in tokamak plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Napoli, F.; Schettini, G. [Università Roma Tre, Dipartimento di Ingegneria, Roma (Italy); Castaldo, C.; Cesario, R. [Associazione EURATOM/ENEA sulla Fusione, Centro Ricerche Frascati (Italy)

    2014-02-12

    We present here new results concerning the nonlinear mechanism underlying the observed spectral broadening produced by parametric instabilities occurring at the edge of tokamak plasmas in present day LHCD (lower hybrid current drive) experiments. Low frequency (LF) ion-sound evanescent modes (quasi-modes) are the main parametric decay channel which drives a nonlinear mode coupling of lower hybrid (LH) waves. The spectrum of the LF fluctuations is calculated here considering the beating of the launched LH wave at the radiofrequency (RF) operating line frequency (pump wave) with the noisy background of the RF power generator. This spectrum is calculated in the frame of the kinetic theory, following a perturbative approach. Numerical solutions of the nonlinear LH wave equation show the evolution of the nonlinear mode coupling in condition of a finite depletion of the pump power. The role of the presence of heavy ions in a Deuterium plasma in mitigating the nonlinear effects is analyzed.

  16. MATHEMATICAL MODEL OF HYBRID ELECTRIC VEHICLE HIGH-VOLTAGE BATTERY IDENTIFICATION

    Directory of Open Access Journals (Sweden)

    S. Serikov

    2010-01-01

    Full Text Available The mathematical model of hybrid electric vehicle NiMH high-voltage battery is obtained. This model allows to explore the interaction of vehicle tractive electric drive and high-voltage battery at the electric motive power motion and in the process of recuperation of braking kinetic energy.

  17. Kinetic Cascade in Solar-wind Turbulence: 3D3V Hybrid-kinetic Simulations with Electron Inertia

    Science.gov (United States)

    Cerri, Silvio Sergio; Servidio, Sergio; Califano, Francesco

    2017-09-01

    Understanding the nature of the turbulent fluctuations below the ion gyroradius in solar-wind (SW) turbulence is a great challenge. Recent studies have been mostly in favor of kinetic Alfvén wave (KAW)-type fluctuations, but other kinds of fluctuations with characteristics typical of magnetosonic, whistler, and ion-Bernstein modes could also play a role depending on the plasma parameters. Here, we investigate the properties of the subproton-scale cascade with high-resolution hybrid-kinetic simulations of freely decaying turbulence in 3D3V phase space, including electron inertia effects. Two proton plasma beta are explored: the “intermediate” β p = 1 and “low” β p = 0.2 regimes, both typically observed in the SW and corona. The magnetic energy spectum exhibits {k}\\perp -8/3 and {k}\\parallel -7/2 power laws at β p = 1, while they are slightly steeper at β p = 0.2. Nevertheless, both regimes develop a spectral anisotropy consistent with {k}\\parallel ∼ {k}\\perp 2/3 at {k}\\perp {ρ }p> 1 and pronounced small-scale intermittency. In this context, we find that the kinetic-scale cascade is dominated by KAW-like fluctuations at β p = 1, whereas the low-β case presents a more complex scenario suggesting the simultaneous presence of different types of fluctuations. In both regimes, however, a possible role of the ion-Bernstein-type fluctuations at the smallest scales cannot be excluded.

  18. Hybrid Modeling of Plasma Discharges

    Science.gov (United States)

    2010-04-01

    kinetics. The same cellular structure resulting from a highly exothermic detonation wave can be observed in an endothermic system. In a detonation system...length is 2 cm (dashed line in bottom figure). Note that a better agreement could be obtained with a better definition of the induction length...node position. The weighting function evaluated at the node position itself is of course 1; after using the definition of the centroid, (8-13

  19. A Hybrid 3D Indoor Space Model

    Science.gov (United States)

    Jamali, Ali; Rahman, Alias Abdul; Boguslawski, Pawel

    2016-10-01

    GIS integrates spatial information and spatial analysis. An important example of such integration is for emergency response which requires route planning inside and outside of a building. Route planning requires detailed information related to indoor and outdoor environment. Indoor navigation network models including Geometric Network Model (GNM), Navigable Space Model, sub-division model and regular-grid model lack indoor data sources and abstraction methods. In this paper, a hybrid indoor space model is proposed. In the proposed method, 3D modeling of indoor navigation network is based on surveying control points and it is less dependent on the 3D geometrical building model. This research proposes a method of indoor space modeling for the buildings which do not have proper 2D/3D geometrical models or they lack semantic or topological information. The proposed hybrid model consists of topological, geometrical and semantical space.

  20. A Hybrid 3D Indoor Space Model

    Directory of Open Access Journals (Sweden)

    A. Jamali

    2016-10-01

    Full Text Available GIS integrates spatial information and spatial analysis. An important example of such integration is for emergency response which requires route planning inside and outside of a building. Route planning requires detailed information related to indoor and outdoor environment. Indoor navigation network models including Geometric Network Model (GNM, Navigable Space Model, sub-division model and regular-grid model lack indoor data sources and abstraction methods. In this paper, a hybrid indoor space model is proposed. In the proposed method, 3D modeling of indoor navigation network is based on surveying control points and it is less dependent on the 3D geometrical building model. This research proposes a method of indoor space modeling for the buildings which do not have proper 2D/3D geometrical models or they lack semantic or topological information. The proposed hybrid model consists of topological, geometrical and semantical space.

  1. 3-D Hybrid Kinetic Modeling of the Interaction Between the Solar Wind and Lunar-like Exospheric Pickup Ions in Case of Oblique/ Quasi-Parallel/Parallel Upstream Magnetic Field

    Science.gov (United States)

    Lipatov, A. S.; Farrell, W. M.; Cooper, J. F.; Sittler, E. C., Jr.; Hartle, R. E.

    2015-01-01

    The interactions between the solar wind and Moon-sized objects are determined by a set of the solar wind parameters and plasma environment of the space objects. The orientation of upstream magnetic field is one of the key factors which determines the formation and structure of bow shock wave/Mach cone or Alfven wing near the obstacle. The study of effects of the direction of the upstream magnetic field on lunar-like plasma environment is the main subject of our investigation in this paper. Photoionization, electron-impact ionization and charge exchange are included in our hybrid model. The computational model includes the self-consistent dynamics of the light (hydrogen (+), helium (+)) and heavy (sodium (+)) pickup ions. The lunar interior is considered as a weakly conducting body. Our previous 2013 lunar work, as reported in this journal, found formation of a triple structure of the Mach cone near the Moon in the case of perpendicular upstream magnetic field. Further advances in modeling now reveal the presence of strong wave activity in the upstream solar wind and plasma wake in the cases of quasiparallel and parallel upstream magnetic fields. However, little wave activity is found for the opposite case with a perpendicular upstream magnetic field. The modeling does not show a formation of the Mach cone in the case of theta(Sub B,U) approximately equal to 0 degrees.

  2. Electromagnetic self-consistent field initialization and fluid advance techniques for hybrid-kinetic PWFA code Architect

    Science.gov (United States)

    Massimo, F.; Marocchino, A.; Rossi, A. R.

    2016-09-01

    The realization of Plasma Wakefield Acceleration experiments with high quality of the accelerated bunches requires an increasing number of numerical simulations to perform first-order assessments for the experimental design and online-analysis of the experimental results. Particle in Cell codes are the state-of-the-art tools to study the beam-plasma interaction mechanism, but due to their requirements in terms of number of cores and computational time makes them unsuitable for quick parametric scans. Considerable interest has been shown thus in methods which reduce the computational time needed for the simulation of plasma acceleration. Such methods include the use of hybrid kinetic-fluid models, which treat the relativistic bunches as in a PIC code and the background plasma electrons as a fluid. A technique to properly initialize the bunch electromagnetic fields in the time explicit hybrid kinetic-fluid code Architect is presented, as well the implementation of the Flux Corrected Transport scheme for the fluid equations integrated in the code.

  3. Modelling dimercaptosuccinic acid (DMSA) plasma kinetics in humans

    NARCIS (Netherlands)

    van Eijkeren, Jan C H; Olie, J Daniël N; Bradberry, Sally M; Vale, J Allister; de Vries, Irma; Meulenbelt, Jan; Hunault, Claudine C

    2016-01-01

    CONTEXT: No kinetic models presently exist which simulate the effect of chelation therapy on lead blood concentrations in lead poisoning. OBJECTIVE: Our aim was to develop a kinetic model that describes the kinetics of dimercaptosuccinic acid (DMSA; succimer), a commonly used chelating agent, that c

  4. Mathematical Modelling of Thermal Degradation Kinetics of Ascorbic ...

    African Journals Online (AJOL)

    However, adequate study has not been conducted to exploit the potential of this ... of ascorbic acid in yeabesha gomen fitted first-order reaction kinetic model ... Activation energy for ascorbic degeneration kinetics of yeabesha gomen was ...

  5. Hybrid simulation models of production networks

    CERN Document Server

    Kouikoglou, Vassilis S

    2001-01-01

    This book is concerned with a most important area of industrial production, that of analysis and optimization of production lines and networks using discrete-event models and simulation. The book introduces a novel approach that combines analytic models and discrete-event simulation. Unlike conventional piece-by-piece simulation, this method observes a reduced number of events between which the evolution of the system is tracked analytically. Using this hybrid approach, several models are developed for the analysis of production lines and networks. The hybrid approach combines speed and accuracy for exceptional analysis of most practical situations. A number of optimization problems, involving buffer design, workforce planning, and production control, are solved through the use of hybrid models.

  6. Hybrid Models in Loop Quantum Cosmology

    CERN Document Server

    Navascués, B Elizaga; Marugán, G A Mena

    2016-01-01

    In the framework of Loop Quantum Cosmology, inhomogeneous models are usually quantized by means of a hybrid approach that combines loop quantization techniques with standard quantum field theory methods. This approach is based on a splitting of the phase space in a homogeneous sector, formed by global, zero-modes, and an inhomogeneous sector, formed by the remaining, infinite number of modes, that describe the local degrees of freedom. Then, the hybrid quantization is attained by adopting a loop representation for the homogeneous gravitational sector, while a Fock representation is used for the inhomogeneities. The zero-mode of the Hamiltonian constraint operator couples the homogeneous and inhomogeneous sectors. The hybrid approach, therefore, is expected to provide a suitable quantum theory in regimes where the main quantum effects of the geometry are those affecting the zero-modes, while the inhomogeneities, still being quantum, can be treated in a more conventional way. This hybrid strategy was first prop...

  7. Global Effects of the Interplanetary Shock Propagation through the Earth's Inner Magnetosphere: 3D Hybrid Kinetic ModelingA.S. Lipatov {1}, D.G. Sibeck {2}{1} GPHI UMBC/NASA GSFC, Greenbelt, MD 20771, USA {2} NASA GSFC, Greenbelt, MD 20771, USA

    Science.gov (United States)

    Lipatov, A. S.; Sibeck, D. G.

    2015-12-01

    We use a new hybrid kinetic model to simulate the response of ring current, outer radiation belt, and plasmasphere particle populations to impulsive interplanetary shocks. Since particle distributions attending the interplanetary shock waves and in the ring current and radiation belts are non-Maxwellian, wave-particle interactions play a crucial role in energy transport within the inner magnetosphere. Finite gyroradius effects become important in mass loading the shock waves with the background plasma in the presence of higher energy ring current and radiation belt ions and electrons. Initial results show that the shock causes strong deformations in the global structure of the ring current, radiation belt, and plasmasphere. The ion velocity distribution functions at the shock front, in the ring current, and in the radiation belt help us to determine energy transport through the Earth's inner magnetosphere. We compare our predictions with THEMIS and Van Allen Probes spacecraft observations.

  8. 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

  9. 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...

  10. Recent progress in battery models for hybrid wind power systems

    Energy Technology Data Exchange (ETDEWEB)

    Manwell, J.F.; McGowan, J.G.; Baring-Gould, I.; Stein, W. [Univ. of Massachusetts, Amherst, MA (United States)

    1995-12-31

    This paper summarizes the latest University of Massachusetts work on the analytical modeling and experimental testing of battery component models for hybrid power systems. An extension of the Kinetic Battery Model (KiBaM), developed at the University of Massachusetts is presented. The original model was based on a combination of phenomenological and physical considerations. As described in this paper, the modified KiBaM can now model the sharp increase in voltage near the end of charging, and the sharp drop in voltage when the battery is nearly empty. This model may readily be coupled with a DC load or charging source (such as a DC wind turbine or photovoltaic panels) to determine the corresponding DC bus voltage. For example, it is now an integral part of the DC bus section of the University of Massachusetts HYBRID simulation models. The paper describes the development of the extensions to the KiBaM model and the method of determining the constants from test data. On the experimental/applications side, it includes an illustration of how the constants are obtained from representative data (using a specially developed testing apparatus), and an example of how the model can be used.

  11. On Kinetics Modeling of Vibrational Energy Transfer

    Science.gov (United States)

    Gilmore, John O.; Sharma, Surendra P.; Cavolowsky, John A. (Technical Monitor)

    1996-01-01

    Two models of vibrational energy exchange are compared at equilibrium to the elementary vibrational exchange reaction for a binary mixture. The first model, non-linear in the species vibrational energies, was derived by Schwartz, Slawsky, and Herzfeld (SSH) by considering the detailed kinetics of vibrational energy levels. This model recovers the result demanded at equilibrium by the elementary reaction. The second model is more recent, and is gaining use in certain areas of computational fluid dynamics. This model, linear in the species vibrational energies, is shown not to recover the required equilibrium result. Further, this more recent model is inconsistent with its suggested rate constants in that those rate constants were inferred from measurements by using the SSH model to reduce the data. The non-linear versus linear nature of these two models can lead to significant differences in vibrational energy coupling. Use of the contemporary model may lead to significant misconceptions, especially when integrated in computer codes considering multiple energy coupling mechanisms.

  12. Weather forecasting based on hybrid neural model

    Science.gov (United States)

    Saba, Tanzila; Rehman, Amjad; AlGhamdi, Jarallah S.

    2017-02-01

    Making deductions and expectations about climate has been a challenge all through mankind's history. Challenges with exact meteorological directions assist to foresee and handle problems well in time. Different strategies have been investigated using various machine learning techniques in reported forecasting systems. Current research investigates climate as a major challenge for machine information mining and deduction. Accordingly, this paper presents a hybrid neural model (MLP and RBF) to enhance the accuracy of weather forecasting. Proposed hybrid model ensure precise forecasting due to the specialty of climate anticipating frameworks. The study concentrates on the data representing Saudi Arabia weather forecasting. The main input features employed to train individual and hybrid neural networks that include average dew point, minimum temperature, maximum temperature, mean temperature, average relative moistness, precipitation, normal wind speed, high wind speed and average cloudiness. The output layer composed of two neurons to represent rainy and dry weathers. Moreover, trial and error approach is adopted to select an appropriate number of inputs to the hybrid neural network. Correlation coefficient, RMSE and scatter index are the standard yard sticks adopted for forecast accuracy measurement. On individual standing MLP forecasting results are better than RBF, however, the proposed simplified hybrid neural model comes out with better forecasting accuracy as compared to both individual networks. Additionally, results are better than reported in the state of art, using a simple neural structure that reduces training time and complexity.

  13. MODA - A hybrid atmospheric pollutant dispersion model

    Energy Technology Data Exchange (ETDEWEB)

    Favaron, M.; Oliveti Selmi, O. [Servizi Territorio srl, Milan (Italy); Sozzi, R. [Agenzia Regionale Protezione Ambiente (ARPA) Lazio, Rieti (Italy)

    2004-07-01

    MODA is a Gaussian-hybrid atmospheric dispersion model, intended for regulatory applications, and designed to meet the following requirements: ability to operate in complex terrain, standard use of a refined description of turbulence, operational efficiency (in terms of both speed and ease to change simulation parameters), ease of integration in modelling interfaces, output compatibility with the widely-used ISC3. MODA can operate in two modes: a standard mode, in which the pollutant dispersion is treated as Gaussian, and an advanced mode, in which the hybrid relations are used to compute the pollutant concentrations. (orig.)

  14. 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.

  15. SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters

    OpenAIRE

    Hui, Kerwin; Chai, Jeng-Da

    2015-01-01

    By incorporating the nonempirical SCAN semilocal density functional [Sun, Ruzsinszky, and Perdew, Phys. Rev. Lett. 115, 036402 (2015)] in the underlying expression of four existing hybrid and double-hybrid models, we propose one hybrid (SCAN0) and three double-hybrid (SCAN0-DH, SCAN-QIDH, and SCAN0-2) density functionals, which are free from any fitted parameters. The SCAN-based double-hybrid functionals consistently outperform their parent SCAN semilocal functional for self-interaction probl...

  16. Kinetic depletion model for pellet ablation

    Energy Technology Data Exchange (ETDEWEB)

    Kuteev, Boris V. [State Technical Univ., St. Petersburg (Russian Federation)

    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)

  17. 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)

  18. Hybrid models in loop quantum cosmology

    Science.gov (United States)

    Elizaga Navascués, Beatriz; Martín-Benito, Mercedes; Mena Marugán, Guillermo A.

    2016-06-01

    In the framework of Loop Quantum Cosmology (LQC), inhomogeneous models are usually quantized by means of a hybrid approach that combines loop quantization techniques with standard quantum field theory methods. This approach is based on a splitting of the phase space in a homogeneous sector, formed by global, zero-modes and an inhomogeneous sector, formed by the remaining, infinite number of modes, that describe the local degrees of freedom. Then, the hybrid quantization is attained by adopting a loop representation for the homogeneous gravitational sector, while a Fock representation is used for the inhomogeneities. The zero-mode of the Hamiltonian constraint operator couples the homogeneous and inhomogeneous sectors. The hybrid approach, therefore, is expected to provide a suitable quantum theory in regimes where the main quantum effects of the geometry are those affecting the zero-modes, while the inhomogeneities, still being quantum, can be treated in a more conventional way. This hybrid strategy was first proposed for the simplest cosmological midisuperspaces: the Gowdy models, and it has been later applied to the case of cosmological perturbations. This paper reviews the construction and main applications of hybrid LQC.

  19. Extended kinetic model of real-time polymerase chain reaction process

    Science.gov (United States)

    Fedorov, A. A.; Sochivko, D. G.; Varlamov, D. A.; Kurochkin, V. E.

    2016-11-01

    Real-time polymerase chain reaction (real-time PCR) is the main molecular genetic method used for qualitative and quantitative analysis of specific nucleic acid sequences in many areas of biomedical research. Theoretical study of pCr models allows to estimate the influence of various reaction components and parameters, and to determine the unknown parameter values by approximating the experimental real-time PCR curves. An extended kinetic model of real-time PCR is presented. The model takes into account the enzyme activity based on Michaelis-Menten kinetics, the hybridization of complementary DNA fragments, the presence of a fluorescent probe used for detection of the reaction products, and the temperature dependence of primers and probe hybridization.

  20. Start-up of membrane bioreactor and hybrid moving bed biofilm reactor-membrane bioreactor: kinetic study.

    Science.gov (United States)

    Leyva-Díaz, J C; Poyatos, J M

    2015-01-01

    A hybrid moving bed biofilm reactor-membrane bioreactor (hybrid MBBR-MBR) system was studied as an alternative solution to conventional activated sludge processes and membrane bioreactors. This paper shows the results obtained from three laboratory-scale wastewater treatment plants working in parallel in the start-up and steady states. The first wastewater treatment plant was a MBR, the second one was a hybrid MBBR-MBR system containing carriers both in anoxic and aerobic zones of the bioreactor (hybrid MBBR-MBRa), and the last one was a hybrid MBBR-MBR system which contained carriers only in the aerobic zone (hybrid MBBR-MBRb). The reactors operated with a hydraulic retention time of 30.40 h. A kinetic study for characterizing heterotrophic biomass was carried out and organic matter and nutrients removals were evaluated. The heterotrophic biomass of the hybrid MBBR-MBRb showed the best kinetic performance in the steady state, with yield coefficient for heterotrophic biomass=0.30246 mg volatile suspended solids per mg chemical oxygen demand, maximum specific growth rate for heterotrophic biomass=0.00308 h(-1) and half-saturation coefficient for organic matter=3.54908 mg O2 L(-1). The removal of organic matter was supported by the kinetic study of heterotrophic biomass.

  1. Population balance modeling of antibodies aggregation kinetics.

    Science.gov (United States)

    Arosio, Paolo; Rima, Simonetta; Lattuada, Marco; Morbidelli, Massimo

    2012-06-21

    The aggregates morphology and the aggregation kinetics of a model monoclonal antibody under acidic conditions have been investigated. Growth occurs via irreversible cluster-cluster coagulation forming compact, fractal aggregates with fractal dimension of 2.6. We measured the time evolution of the average radius of gyration, , and the average hydrodynamic radius, , by in situ light scattering, and simulated the aggregation kinetics by a modified Smoluchowski's population balance equations. The analysis indicates that aggregation does not occur under diffusive control, and allows quantification of effective intermolecular interactions, expressed in terms of the Fuchs stability ratio (W). In particular, by introducing a dimensionless time weighed on W, the time evolutions of measured under various operating conditions (temperature, pH, type and concentration of salt) collapse on a single master curve. The analysis applies also to data reported in the literature when growth by cluster-cluster coagulation dominates, showing a certain level of generality in the antibodies aggregation behavior. The quantification of the stability ratio gives important physical insights into the process, including the Arrhenius dependence of the aggregation rate constant and the relationship between monomer-monomer and cluster-cluster interactions. Particularly, it is found that the reactivity of non-native monomers is larger than that of non-native aggregates, likely due to the reduction of the number of available hydrophobic patches during aggregation.

  2. Kinetic modelling of coupled transport across biological membranes.

    Science.gov (United States)

    Korla, Kalyani; Mitra, Chanchal K

    2014-04-01

    In this report, we have modelled a secondary active co-transporter (symport and antiport), based on the classical kinetics model. Michaelis-Menten model of enzyme kinetics for a single substrate, single intermediate enzyme catalyzed reaction was proposed more than a hundred years ago. However, no single model for the kinetics of co-transport of molecules across a membrane is available in the literature We have made several simplifying assumptions and have followed the basic Michaelis-Menten approach. The results have been simulated using GNU Octave. The results will be useful in general kinetic simulations and modelling.

  3. Hybrid quantum teleportation: A theoretical model

    Energy Technology Data Exchange (ETDEWEB)

    Takeda, Shuntaro; Mizuta, Takahiro; Fuwa, Maria; Yoshikawa, Jun-ichi; Yonezawa, Hidehiro; Furusawa, Akira [Department of Applied Physics, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656 (Japan)

    2014-12-04

    Hybrid quantum teleportation – continuous-variable teleportation of qubits – is a promising approach for deterministically teleporting photonic qubits. We propose how to implement it with current technology. Our theoretical model shows that faithful qubit transfer can be achieved for this teleportation by choosing an optimal gain for the teleporter’s classical channel.

  4. Novel Hybrid Model: Integrating Scrum and XP

    Directory of Open Access Journals (Sweden)

    Zaigham Mushtaq

    2012-06-01

    Full Text Available Scrum does not provide any direction about how to engineer a software product. The project team has to adopt suitable agile process model for the engineering of software. XP process model is mainly focused on engineering practices rather than management practices. The design of XP process makes it suitable for simple and small size projects and not appropriate for medium and large projects. A fine integration of management and engineering practices is desperately required to build quality product to make it valuable for customers. In this research a novel framework hybrid model is proposed to achieve this integration. The proposed hybrid model is actually an express version of Scrum model. It possesses features of engineering practices that are necessary to develop quality software as per customer requirements and company objectives. A case study is conducted to validate the proposal of hybrid model. The results of the case study reveal that proposed model is an improved version of XP and Scrum model.

  5. Electrothermal Model of Kinetic Inductance Detectors

    CERN Document Server

    Thomas, Christopher N; Goldie, David J

    2014-01-01

    An electrothermal model of Kinetic Inductance Detectors (KIDs) is described. The non-equilibrium state of the resonator's quasiparticle system is characterized by an effective temperature, which because of readout-power heating is higher than that of the bath. By balancing the flow of energy into the quasiparticle system, it is possible to calculate the steady-state large-signal, small-signal and noise behaviour. Resonance-curve distortion and hysteretic switching appear naturally within the framework. It is shown that an electrothermal feedback process exists, which affects all aspects of behaviour. It is also shown that generation-recombination noise can be interpreted in terms of the thermal fluctuation noise in the effective thermal conductance that links the quasiparticle and phonon systems of the resonator. Because the scheme is based on electrothermal considerations, multiple elements can be added to simulate the behaviour of complex devices, such as resonators on membranes, again taking into account r...

  6. Hybrid Neural Network Model of an Industrial Ethanol Fermentation Process Considering the Effect of Temperature

    Science.gov (United States)

    Mantovanelli, Ivana C. C.; Rivera, Elmer Ccopa; da Costa, Aline C.; Filho, Rubens Maciel

    In this work a procedure for the development of a robust mathematical model for an industrial alcoholic fermentation process was evaluated. The proposed model is a hybrid neural model, which combines mass and energy balance equations with functional link networks to describe the kinetics. These networks have been shown to have a good nonlinear approximation capability, although the estimation of its weights is linear. The proposed model considers the effect of temperature on the kinetics and has the neural network weights reestimated always so that a change in operational conditions occurs. This allow to follow the system behavior when changes in operating conditions occur.

  7. CORSICA modelling of ITER hybrid operation scenarios

    Science.gov (United States)

    Kim, S. H.; Bulmer, R. H.; Campbell, D. J.; Casper, T. A.; LoDestro, L. L.; Meyer, W. H.; Pearlstein, L. D.; Snipes, J. A.

    2016-12-01

    The hybrid operating mode observed in several tokamaks is characterized by further enhancement over the high plasma confinement (H-mode) associated with reduced magneto-hydro-dynamic (MHD) instabilities linked to a stationary flat safety factor (q ) profile in the core region. The proposed ITER hybrid operation is currently aiming at operating for a long burn duration (>1000 s) with a moderate fusion power multiplication factor, Q , of at least 5. This paper presents candidate ITER hybrid operation scenarios developed using a free-boundary transport modelling code, CORSICA, taking all relevant physics and engineering constraints into account. The ITER hybrid operation scenarios have been developed by tailoring the 15 MA baseline ITER inductive H-mode scenario. Accessible operation conditions for ITER hybrid operation and achievable range of plasma parameters have been investigated considering uncertainties on the plasma confinement and transport. ITER operation capability for avoiding the poloidal field coil current, field and force limits has been examined by applying different current ramp rates, flat-top plasma currents and densities, and pre-magnetization of the poloidal field coils. Various combinations of heating and current drive (H&CD) schemes have been applied to study several physics issues, such as the plasma current density profile tailoring, enhancement of the plasma energy confinement and fusion power generation. A parameterized edge pedestal model based on EPED1 added to the CORSICA code has been applied to hybrid operation scenarios. Finally, fully self-consistent free-boundary transport simulations have been performed to provide information on the poloidal field coil voltage demands and to study the controllability with the ITER controllers. Extended from Proc. 24th Int. Conf. on Fusion Energy (San Diego, 2012) IT/P1-13.

  8. Comparisons of time explicit hybrid kinetic-fluid code Architect for Plasma Wakefield Acceleration with a full PIC code

    Science.gov (United States)

    Massimo, F.; Atzeni, S.; Marocchino, A.

    2016-12-01

    Architect, a time explicit hybrid code designed to perform quick simulations for electron driven plasma wakefield acceleration, is described. In order to obtain beam quality acceptable for applications, control of the beam-plasma-dynamics is necessary. Particle in Cell (PIC) codes represent the state-of-the-art technique to investigate the underlying physics and possible experimental scenarios; however PIC codes demand the necessity of heavy computational resources. Architect code substantially reduces the need for computational resources by using a hybrid approach: relativistic electron bunches are treated kinetically as in a PIC code and the background plasma as a fluid. Cylindrical symmetry is assumed for the solution of the electromagnetic fields and fluid equations. In this paper both the underlying algorithms as well as a comparison with a fully three dimensional particle in cell code are reported. The comparison highlights the good agreement between the two models up to the weakly non-linear regimes. In highly non-linear regimes the two models only disagree in a localized region, where the plasma electrons expelled by the bunch close up at the end of the first plasma oscillation.

  9. Jovian Plasmas Torus Interaction with Europa. Plasma Wake Structure and Effect of Inductive Magnetic Field: 3D Hybrid Kinetic Simulation

    Science.gov (United States)

    Lipatov, A. S.; Cooper, J F.; Paterson, W. R.; Sittler, E. C., Jr.; Hartle, R. E.; Simpson, David G.

    2013-01-01

    The hybrid kinetic model supports comprehensive simulation of the interaction between different spatial and energetic elements of the Europa moon-magnetosphere system with respect to a variable upstream magnetic field and flux or density distributions of plasma and energetic ions, electrons, and neutral atoms. This capability is critical for improving the interpretation of the existing Europa flyby measurements from the Galileo Orbiter mission, and for planning flyby and orbital measurements (including the surface and atmospheric compositions) for future missions. The simulations are based on recent models of the atmosphere of Europa (Cassidy et al., 2007; Shematovich et al., 2005). In contrast to previous approaches with MHD simulations, the hybrid model allows us to fully take into account the finite gyroradius effect and electron pressure, and to correctly estimate the ion velocity distribution and the fluxes along the magnetic field (assuming an initial Maxwellian velocity distribution for upstream background ions). Photoionization, electron-impact ionization, charge exchange and collisions between the ions and neutrals are also included in our model. We consider the models with Oþ þ and Sþ þ background plasma, and various betas for background ions and electrons, and pickup electrons. The majority of O2 atmosphere is thermal with an extended non-thermal population (Cassidy et al., 2007). In this paper, we discuss two tasks: (1) the plasma wake structure dependence on the parameters of the upstream plasma and Europa's atmosphere (model I, cases (a) and (b) with a homogeneous Jovian magnetosphere field, an inductive magnetic dipole and high oceanic shell conductivity); and (2) estimation of the possible effect of an induced magnetic field arising from oceanic shell conductivity. This effect was estimated based on the difference between the observed and modeled magnetic fields (model II, case (c) with an inhomogeneous Jovian magnetosphere field, an inductive

  10. Modeling lithium/hybrid-cathode batteries

    Energy Technology Data Exchange (ETDEWEB)

    Gomadam, Parthasarathy M.; Merritt, Don R.; Scott, Erik R.; Schmidt, Craig L.; Skarstad, Paul M. [Medtronic Energy and Component Center, 6700 Shingle Creek Pkwy, Brooklyn Center, MN 55430 (United States); Weidner, John W. [Center for Electrochemical Engineering, Department of Chemical Engineering, University of South Carolina, Columbia, SC 29208 (United States)

    2007-12-06

    This document describes a first-principles-based mathematical model developed to predict the voltage-capacity behavior of batteries having hybrid cathodes comprising a mixture of carbon monofluoride (CF{sub x}) and silver vanadium oxide (SVO). These batteries typically operate at moderate rates of discharge, lasting several years. The model presented here is an accurate tool for design optimization and performance prediction of batteries under current drains that encompass both the application rate and accelerated testing. (author)

  11. Influence of Deterministic Attachments for Large Unifying Hybrid Network Model

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    Large unifying hybrid network model (LUHPM) introduced the deterministic mixing ratio fd on the basis of the harmonious unification hybrid preferential model, to describe the influence of deterministic attachment to the network topology characteristics,

  12. A review on solar wind modeling: kinetic and fluid aspects

    CERN Document Server

    Echim, Marius; Lie-Svendsen, Oystein

    2013-01-01

    We review the main advantages and limitations of the kinetic exospheric and fluid models of the solar wind (SW). We discuss the hydrostatic model imagined by Chapman, the first supersonic hydrodynamic models published by Parker and the first generation subsonic kinetic model proposed by Chamberlain. It is shown that a correct estimation of the electric field as in the second generation kinetic exospheric models developed by Lemaire and Scherer, provides a supersonic expansion of the corona, reconciling the hydrodynamic and the kinetic approach. The third generation kinetic exospheric models considers kappa velocity distribution function (VDF) instead of a Maxwellian at the exobase and in addition they treat a non-monotonic variation of the electric potential with the radial distance; the fourth generation exospheric models include Coulomb collisions based on the Fokker--Planck collision term. Multi-fluid models of the solar wind provide a coarse grained description and reproduce with success the spatio-tempor...

  13. Hybrid model for QCD deconfining phase boundary

    Science.gov (United States)

    Srivastava, P. K.; Singh, C. P.

    2012-06-01

    Intensive search for a proper and realistic equations of state (EOS) is still continued for studying the phase diagram existing between quark gluon plasma (QGP) and hadron gas (HG) phases. Lattice calculations provide such EOS for the strongly interacting matter at finite temperature (T) and vanishing baryon chemical potential (μB). These calculations are of limited use at finite μB due to the appearance of notorious sign problem. In the recent past, we had constructed a hybrid model description for the QGP as well as HG phases where we make use of a new excluded-volume model for HG and a thermodynamically-consistent quasiparticle model for the QGP phase and used them further to get QCD phase boundary and a critical point. Since then many lattice calculations have appeared showing various thermal and transport properties of QCD matter at finite T and μB=0. We test our hybrid model by reproducing the entire data for strongly interacting matter and predict our results at finite μB so that they can be tested in future. Finally we demonstrate the utility of the model in fixing the precise location, the order of the phase transition and the nature of CP existing on the QCD phase diagram. We thus emphasize the suitability of the hybrid model as formulated here in providing a realistic EOS for the strongly interacting matter.

  14. Hybrid modeling and prediction of dynamical systems

    Science.gov (United States)

    Lloyd, Alun L.; Flores, Kevin B.

    2017-01-01

    Scientific analysis often relies on the ability to make accurate predictions of a system’s dynamics. Mechanistic models, parameterized by a number of unknown parameters, are often used for this purpose. Accurate estimation of the model state and parameters prior to prediction is necessary, but may be complicated by issues such as noisy data and uncertainty in parameters and initial conditions. At the other end of the spectrum exist nonparametric methods, which rely solely on data to build their predictions. While these nonparametric methods do not require a model of the system, their performance is strongly influenced by the amount and noisiness of the data. In this article, we consider a hybrid approach to modeling and prediction which merges recent advancements in nonparametric analysis with standard parametric methods. The general idea is to replace a subset of a mechanistic model’s equations with their corresponding nonparametric representations, resulting in a hybrid modeling and prediction scheme. Overall, we find that this hybrid approach allows for more robust parameter estimation and improved short-term prediction in situations where there is a large uncertainty in model parameters. We demonstrate these advantages in the classical Lorenz-63 chaotic system and in networks of Hindmarsh-Rose neurons before application to experimentally collected structured population data. PMID:28692642

  15. Chemical Kinetic Modeling of Biofuel Combustion

    Science.gov (United States)

    Sarathy, Subram Maniam

    Bioalcohols, such as bioethanol and biobutanol, are suitable replacements for gasoline, while biodiesel can replace petroleum diesel. Improving biofuel engine performance requires understanding its fundamental combustion properties and the pathways of combustion. This study's contribution is experimentally validated chemical kinetic combustion mechanisms for biobutanol and biodiesel. Fundamental combustion data and chemical kinetic mechanisms are presented and discussed to improve our understanding of biofuel combustion. The net environmental impact of biobutanol (i.e., n-butanol) has not been studied extensively, so this study first assesses the sustainability of n-butanol derived from corn. The results indicate that technical advances in fuel production are required before commercializing biobutanol. The primary contribution of this research is new experimental data and a novel chemical kinetic mechanism for n-butanol combustion. The results indicate that under the given experimental conditions, n-butanol is consumed primarily via abstraction of hydrogen atoms to produce fuel radical molecules, which subsequently decompose to smaller hydrocarbon and oxygenated species. The hydroxyl moiety in n-butanol results in the direct production of the oxygenated species such as butanal, acetaldehyde, and formaldehyde. The formation of these compounds sequesters carbon from forming soot precursors, but they may introduce other adverse environmental and health effects. Biodiesel is a mixture of long chain fatty acid methyl esters derived from fats and oils. This research study presents high quality experimental data for one large fatty acid methyl ester, methyl decanoate, and models its combustion using an improved skeletal mechanism. The results indicate that methyl decanoate is consumed via abstraction of hydrogen atoms to produce fuel radicals, which ultimately lead to the production of alkenes. The ester moiety in methyl decanoate leads to the formation of low molecular

  16. 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...

  17. Kinetic modelling of krypton fluoride laser systems

    Energy Technology Data Exchange (ETDEWEB)

    Jancaitis, K.S.

    1983-11-01

    A kinetic model has been developed for the KrF* rare gas halide laser system, specifically for electron-beam pumped mixtures of krypton, fluorine, and either helium or argon. The excitation produced in the laser gas by the e-beam was calculated numerically using an algorithm checked by comparing the predicted ionization yields in the pure rare gases with their experimental values. The excitation of the laser media by multi-kilovolt x-rays was also modeled and shown to be similar to that produced by high energy electrons. A system of equations describing the transfer of the initial gas excitation into the laser upper level was assembled using reaction rate constants from both experiment and theory. A one-dimensional treatment of the interaction of the laser radiation with the gas was formulated which considered spontaneous and stimulated emission and absorption. The predictions of this model were in good agreement with the fluorescence signals and gain and absorption measured experimentally.

  18. Shear-Driven Reconnection in Kinetic Models

    Science.gov (United States)

    Black, C.; Antiochos, S. K.; Germaschewski, K.; Karpen, J. T.; DeVore, C. R.; Bessho, N.

    2015-12-01

    The explosive energy release in solar eruptive phenomena is believed to be due to magnetic reconnection. In the standard model for coronal mass ejections (CME) and/or solar flares, the free energy for the event resides in the strongly sheared magnetic field of a filament channel. The pre-eruption force balance consists of an upward force due to the magnetic pressure of the sheared field countered by a downward tension due to overlying unsheared field. Magnetic reconnection disrupts this force balance; therefore, it is critical for understanding CME/flare initiation, to model the onset of reconnection driven by the build-up of magnetic shear. In MHD simulations, the application of a magnetic-field shear is a trivial matter. However, kinetic effects are dominant in the diffusion region and thus, it is important to examine this process with PIC simulations as well. The implementation of such a driver in PIC methods is challenging, however, and indicates the necessity of a true multiscale model for such processes in the solar environment. The field must be sheared self-consistently and indirectly to prevent the generation of waves that destroy the desired system. Plasma instabilities can arise nonetheless. In the work presented here, we show that we can control this instability and generate a predicted out-of-plane magnetic flux. This material is based upon work supported by the National Science Foundation under Award No. AGS-1331356.

  19. Hybrid Energy System Modeling in Modelica

    Energy Technology Data Exchange (ETDEWEB)

    William R. Binder; Christiaan J. J. Paredis; Humberto E. Garcia

    2014-03-01

    In this paper, a Hybrid Energy System (HES) configuration is modeled in Modelica. Hybrid Energy Systems (HES) have as their defining characteristic the use of one or more energy inputs, combined with the potential for multiple energy outputs. Compared to traditional energy systems, HES provide additional operational flexibility so that high variability in both energy production and consumption levels can be absorbed more effectively. This is particularly important when including renewable energy sources, whose output levels are inherently variable, determined by nature. The specific HES configuration modeled in this paper include two energy inputs: a nuclear plant, and a series of wind turbines. In addition, the system produces two energy outputs: electricity and synthetic fuel. The models are verified through simulations of the individual components, and the system as a whole. The simulations are performed for a range of component sizes, operating conditions, and control schemes.

  20. 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.

  1. Mathematical Modeling of Hybrid Electrical Engineering Systems

    Directory of Open Access Journals (Sweden)

    A. A. Lobaty

    2016-01-01

    Full Text Available A large class of systems that have found application in various industries and households, electrified transportation facilities and energy sector has been classified as electrical engineering systems. Their characteristic feature is a combination of continuous and discontinuous modes of operation, which is reflected in the appearance of a relatively new term “hybrid systems”. A wide class of hybrid systems is pulsed DC converters operating in a pulse width modulation, which are non-linear systems with variable structure. Using various methods for linearization it is possible to obtain linear mathematical models that rather accurately simulate behavior of such systems. However, the presence in the mathematical models of exponential nonlinearities creates considerable difficulties in the implementation of digital hardware. The solution can be found while using an approximation of exponential functions by polynomials of the first order, that, however, violates the rigor accordance of the analytical model with characteristics of a real object. There are two practical approaches to synthesize algorithms for control of hybrid systems. The first approach is based on the representation of the whole system by a discrete model which is described by difference equations that makes it possible to synthesize discrete algorithms. The second approach is based on description of the system by differential equations. The equations describe synthesis of continuous algorithms and their further implementation in a digital computer included in the control loop system. The paper considers modeling of a hybrid electrical engineering system using differential equations. Neglecting the pulse duration, it has been proposed to describe behavior of vector components in phase coordinates of the hybrid system by stochastic differential equations containing generally non-linear differentiable random functions. A stochastic vector-matrix equation describing dynamics of the

  2. 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.

  3. Equivalence of Optical and Electrical Noise Equivalent Power of Hybrid NbTiN-Al Microwave Kinetic Inductance Detectors

    CERN Document Server

    Janssen, R M J; de Visser, P J; Klapwijk, T M; Baselmans, J J A

    2014-01-01

    We have measured and compared the response of hybrid NbTiN-Al Microwave Kinetic Inductance Detectors (MKIDs) to changes in bath temperature and illumination by sub-mm radiation. We show that these two stimulants have an equivalent effect on the resonance feature of hybrid MKIDs. We determine an electrical NEP from the measured temperature responsivity, quasiparticle recombination time, superconducting transition temperature and noise spectrum, all of which can be measured in a dark environment. For the two hybrid NbTiN-Al MKIDs studied in detail the electrical NEP is within a factor of two of the optical NEP, which is measured directly using a blackbody source.

  4. Fully implicit kinetic modelling of collisional plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Mousseau, V.A.

    1996-05-01

    This dissertation describes a numerical technique, Matrix-Free Newton Krylov, for solving a simplified Vlasov-Fokker-Planck equation. This method is both deterministic and fully implicit, and may not have been a viable option before current developments in numerical methods. Results are presented that indicate the efficiency of the Matrix-Free Newton Krylov method for these fully-coupled, nonlinear integro-differential equations. The use and requirement for advanced differencing is also shown. To this end, implementations of Chang-Cooper differencing and flux limited Quadratic Upstream Interpolation for Convective Kinematics (QUICK) are presented. Results are given for a fully kinetic ion-electron problem with a self consistent electric field calculated from the ion and electron distribution functions. This numerical method, including advanced differencing, provides accurate solutions, which quickly converge on workstation class machines. It is demonstrated that efficient steady-state solutions can be achieved to the non-linear integro-differential equation, obtaining quadratic convergence, without incurring the large memory requirements of an integral operator. Model problems are presented which simulate plasma impinging on a plate with both high and low neutral particle recycling typical of a divertor in a Tokamak device. These model problems demonstrate the performance of the new solution method.

  5. 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.

  6. Hybrid optimization model of product concepts

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    Deficiencies of applying the simple genetic algorithm to generate concepts were specified. Based on analyzing conceptual design and the morphological matrix of an excavator, the hybrid optimization model of generating its concepts was proposed, viz. an improved adaptive genetic algorithm was applied to explore the excavator concepts in the searching space of conceptual design, and a neural network was used to evaluate the fitness of the population. The optimization of generating concepts was finished through the "evolution - evaluation" iteration. The results show that by using the hybrid optimization model, not only the fitness evaluation and constraint conditions are well processed, but also the search precision and convergence speed of the optimization process are greatly improved. An example is presented to demonstrate the advantages of the proposed method and associated algorithms.

  7. Modelling the solar wind interaction with Mercury by a quasi-neutral hybrid model

    Directory of Open Access Journals (Sweden)

    E. Kallio

    Full Text Available Quasi-neutral hybrid model is a self-consistent modelling approach that includes positively charged particles and an electron fluid. The approach has received an increasing interest in space plasma physics research because it makes it possible to study several plasma physical processes that are difficult or impossible to model by self-consistent fluid models, such as the effects associated with the ions’ finite gyroradius, the velocity difference between different ion species, or the non-Maxwellian velocity distribution function. By now quasi-neutral hybrid models have been used to study the solar wind interaction with the non-magnetised Solar System bodies of Mars, Venus, Titan and comets. Localized, two-dimensional hybrid model runs have also been made to study terrestrial dayside magnetosheath. However, the Hermean plasma environment has not yet been analysed by a global quasi-neutral hybrid model.

    In this paper we present a new quasi-neutral hybrid model developed to study various processes associated with the Mercury-solar wind interaction. Emphasis is placed on addressing advantages and disadvantages of the approach to study different plasma physical processes near the planet. The basic assumptions of the approach and the algorithms used in the new model are thoroughly presented. Finally, some of the first three-dimensional hybrid model runs made for Mercury are presented.

    The resulting macroscopic plasma parameters and the morphology of the magnetic field demonstrate the applicability of the new approach to study the Mercury-solar wind interaction globally. In addition, the real advantage of the kinetic hybrid model approach is to study the property of individual ions, and the study clearly demonstrates the large potential of the approach to address these more detailed issues by a quasi-neutral hybrid model in the future.

    Key words. Magnetospheric physics

  8. Application of a hybrid Electrocoagulation-Fenton process in yarn dye wastewater: Kinetic study

    Science.gov (United States)

    Riadi, L.; Sapei, L.; Lidiawati, T.; Agustin, Y. E.

    2016-11-01

    Reactive dyes contain a significant portion of colorants used in yarn dying process and also in textile industry. Since the COD content is usually high in such wastewater,we conducted a hybrid electrocoagulation-fenton method to treat the wastewater. This work describes the application of the hybrid system to the removal of chemical oxygen demand and color from the wastewater in a batch reactor. Having worked with initial pH of 3,0; temperature at 30°C, molar ratio of Fe2+/H2O2 =1/10 and the mol ratio H2O2/COD = 4, we got 88.3% COD conversion and 88.5% color removal. The COD degradation process can be explained in two phases, the first phase is instantaneous reaction and the second phase is first order reaction. The kinetic constant was 0.0053 minute-1 and the rate of COD degradation was 0.0053[COD] mg/L minute.

  9. Hybrid Kinetic-Fluid Electromagnetic Simulations of Imploding High Energy Density Plasmas for IFE

    Science.gov (United States)

    Welch, Dale; Rose, Dave; Thoma, Carsten; Genoni, Thomas; Bruner, Nichelle; Clark, Robert; Stygar, William; Leeper, Ramon

    2011-10-01

    A new simulation technique is being developed to study high current and moderate density-radius product (ρR) z-pinch plasmas relevant to Inertial Fusion Energy (IFE). Fully kinetic, collisional, and electromagnetic simulations of the time evolution of up to 40-MA current (deuterium and DT) z-pinches, but with relatively low ρR, have yielded new insights into the mechanisms of neutron production. At fusion relevant conditions (ρR > 0.01 gm/cm2) , however, this technique requires a prohibitively large number of cells and particles. A new hybrid implicit technique has been developed that accurately describes high-density and magnetized imploding plasmas. The technique adapts a recently published algorithm, that enables accurate descriptions of highly magnetized particle orbits, to high density plasmas and also makes use of an improved kinetic particle remap technique. We will discuss the new technique, stable range of operation, and application to an IFE relevant z-pinch design at 60 MA. Work supported by Sandia National Laboratories.

  10. A Review of Kinetic Modeling Methodologies for Complex Processes

    Directory of Open Access Journals (Sweden)

    de Oliveira Luís P.

    2016-05-01

    Full Text Available In this paper, kinetic modeling techniques for complex chemical processes are reviewed. After a brief historical overview of chemical kinetics, an overview is given of the theoretical background of kinetic modeling of elementary steps and of multistep reactions. Classic lumping techniques are introduced and analyzed. Two examples of lumped kinetic models (atmospheric gasoil hydrotreating and residue hydroprocessing developed at IFP Energies nouvelles (IFPEN are presented. The largest part of this review describes advanced kinetic modeling strategies, in which the molecular detail is retained, i.e. the reactions are represented between molecules or even subdivided into elementary steps. To be able to retain this molecular level throughout the kinetic model and the reactor simulations, several hurdles have to be cleared first: (i the feedstock needs to be described in terms of molecules, (ii large reaction networks need to be automatically generated, and (iii a large number of rate equations with their rate parameters need to be derived. For these three obstacles, molecular reconstruction techniques, deterministic or stochastic network generation programs, and single-event micro-kinetics and/or linear free energy relationships have been applied at IFPEN, as illustrated by several examples of kinetic models for industrial refining processes.

  11. SATL MODEL LESSON IN CHEMICAL KINETICS

    African Journals Online (AJOL)

    Preferred Customer

    Department of Chemistry, The Federal Urdu University of Arts, Science and ... are several strategies, through which teaching and learning of scientific subjects in ... the linear relationships among various factors involved in chemical kinetics.

  12. Innovative first order elimination kinetics working model for easy learning

    Directory of Open Access Journals (Sweden)

    Navin Budania

    2016-06-01

    Conclusions: First order elimination kinetics is easily understood with the help of above working model. More and more working models could be developed for teaching difficult topics. [Int J Basic Clin Pharmacol 2016; 5(3.000: 862-864

  13. Removal of Cadmium and Lead from Aqueous Solution by Hydroxyapatite/Chitosan Hybrid Fibrous Sorbent: Kinetics and Equilibrium Studies

    Directory of Open Access Journals (Sweden)

    Soyeon Park

    2015-01-01

    Full Text Available Hydroxyapatite (HAp/chitosan composites were prepared by a coprecipitation method, dropping a mixture of chitosan solution and phosphoric acid solution into a calcium hydroxide solution. Using the HAp/chitosan composites prepared, HAp/chitosan hybrid fibers with various HAp contents were prepared by a wet spinning method. X-ray diffraction and scanning electron microscopy analyses revealed that HAp particles were coated onto the surface of the fiber, and the surface roughness increased with increasing the HAp contents in the fiber. In order to evaluate the heavy metal removal characteristics of the HAp/chitosan hybrid fiber, adsorption tests were conducted and the results were compared with those of bare chitosan fibers. The results showed better performance in heavy metal ion removal for the HAp/chitosan hybrid fiber than the chitosan fiber. As the HAp content in the hybrid fiber increased, the removal efficiency of heavy metal ions also increased due to the increase of the specific surface area of the HAp/chitosan hybrid fiber. Adsorption kinetic and isotherm tests revealed that Pb2+ and Cd2+ adsorption to the hybrid fiber follows pseudo-second-order kinetic and Langmuir-type adsorption, respectively.

  14. MODELLING OF BACTERIAL SULPHATE REDUCTION IN ANAEROBIC PONDS : KINETIC INVESTIGATIONS

    OpenAIRE

    Harerimana, Casimir; Vasel, Jean-Luc; Jupsin, Hugues; Ouali, Amira

    2011-01-01

    The aim of the study was first to develop a simple and practical model of anaerobic digestion including sulphate-reduction in anaerobic ponds. The basic microbiology of our model consists of three steps, namely, acidogenesis, methanogenesis, and sulphate reduction. This model includes multiple reaction stoichiometry and substrate utilization kinetics. The second aim was to determine some kinetic parameters associated with this model. The values of these parameters for sulfidogenic bacteria ar...

  15. 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...

  16. 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...

  17. Modeling the kinetics of essential oil hydrodistillation from plant materials

    Directory of Open Access Journals (Sweden)

    Milojević Svetomir Ž.

    2013-01-01

    Full Text Available The present work deals with modeling the kinetics of essential oils extraction from plant materials by water and steam distillation. The experimental data were obtained by studying the hydrodistillation kinetics of essential oil from juniper berries. The literature data on the kinetics of essential oils hydrodistillation from different plant materials were also included into the modeling. A physical model based on simultaneous washing and diffusion of essential oil from plant materials were developed to describe the kinetics of essential oils hydrodistillation, and two other simpler models were derived from this physical model assuming either instantaneous washing followed by diffusion or diffusion with no washing (i.e. the first-order kinetics. The main goal was to compare these models and suggest the optimum ones for water and steam distillation and for different plant materials. All three models described well the experimental kinetic data on water distillation irrespective of the type of distillation equipment and its scale, the type of plant materials and the operational conditions. The most applicable one is the model involving simultaneous washing and diffusion of the essential oil. However, this model was generally inapplicable for steam distillation of essential oils, except for juniper berries. For this hydrodistillation technique, the pseudo first-order model was shown to be the best one. In a few cases, a variation of the essential oil yield with time was observed to be sigmoidal and was modeled by the Boltzmann sigmoid function.

  18. Aromatization of light naphtha fractions on zeolites 1: Kinetic model

    Directory of Open Access Journals (Sweden)

    Rovenskaja Svetlana A.

    2003-01-01

    Full Text Available On the basis of analyzing kinetic experimental data performed in laboratory integral reactors a lumping kinetic model of the "Zeoforming" process was developed. A reaction scheme of the lumped components was proposed, that was adapted to the technological requirements. The reaction rate constants and activation energies were estimated, that are valid for certain feed compositions. The model is intended for further modeling and optimization of the process.

  19. Kinetic derivation of a Hamilton-Jacobi traffic flow model

    CERN Document Server

    Borsche, Raul; Kimathi, Mark

    2012-01-01

    Kinetic models for vehicular traffic are reviewed and considered from the point of view of deriving macroscopic equations. A derivation of the associated macroscopic traffic flow equations leads to different types of equations: in certain situations modified Aw-Rascle equations are obtained. On the other hand, for several choices of kinetic parameters new Hamilton-Jacobi type traffic equations are found. Associated microscopic models are discussed and numerical experiments are presented discussing several situations for highway traffic and comparing the different models.

  20. Kinetics of esterification of acidified oil with different alcohols by a cation ion-exchange resin/polyethersulfone hybrid catalytic membrane.

    Science.gov (United States)

    Zhang, Honglei; Ding, Jincheng; Qiu, Yanli; Zhao, Zengdian

    2012-05-01

    Hybrid catalytic membranes consisting of cation ion-exchange resin particles (CERP) and polyethersulfone (PES) were prepared by immersion phase inversion and used as heterogeneous catalysts for the esterification of acidified oil with methanol, ethanol, propanol and butanol. The membranes were characterized by ion exchange capacity and swelling degree tests. The membranes were annealed at different temperatures to improve catalytic activity and membranes annealed at 393 K had the highest catalytic activity. Butanol allowed the highest free fatty acids (FFAs) conversion of 95.28% since it has better miscibility than the other alcohols which strengthened mass and heat transfer. Furthermore, pseudo-homogeneous kinetic models of the esterification of acidified oil with the four alcohols were established according to the experimental data. The kinetic models can well predict the FFA conversion. Copyright © 2012 Elsevier Ltd. All rights reserved.

  1. Infectious disease modeling a hybrid system approach

    CERN Document Server

    Liu, Xinzhi

    2017-01-01

    This volume presents infectious diseases modeled mathematically, taking seasonality and changes in population behavior into account, using a switched and hybrid systems framework. The scope of coverage includes background on mathematical epidemiology, including classical formulations and results; a motivation for seasonal effects and changes in population behavior, an investigation into term-time forced epidemic models with switching parameters, and a detailed account of several different control strategies. The main goal is to study these models theoretically and to establish conditions under which eradication or persistence of the disease is guaranteed. In doing so, the long-term behavior of the models is determined through mathematical techniques from switched systems theory. Numerical simulations are also given to augment and illustrate the theoretical results and to help study the efficacy of the control schemes.

  2. 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.

  3. 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

  4. Modelling atypical CYP3A4 kinetics: principles and pragmatism.

    Science.gov (United States)

    Houston, J Brian; Galetin, Aleksandra

    2005-01-15

    The Michaelis-Menten model, and the existence of a single active site for the interaction of substrate with drug metabolizing enzyme, adequately describes a substantial number of in vitro metabolite kinetic data sets for both clearance and inhibition determination. However, in an increasing number of cases (involving most notably, but not exclusively, CYP3A4), atypical kinetic features are observed, e.g., auto- and heteroactivation; partial, cooperative, and substrate inhibition; concentration-dependent effector responses (activation/inhibition); limited substrate substitution and inhibitory reciprocity necessitating sub-group classification. The phenomena listed above cannot be readily interpreted using single active site models and the literature indicates that three types of approaches have been adopted. First the 'nai ve' approach of using the Michaelis-Menten model regardless of the kinetic behaviour, second the 'empirical' approach (e.g., employing the Hill or uncompetitive inhibition equations to model homotropic phenomena of sigmoidicity and substrate inhibition, respectively) and finally, the 'mechanistic' approach. The later includes multisite kinetic models derived using the same rapid equilibrium/steady-state assumptions as the single-site model. These models indicate that 2 or 3 binding sites exist for a given CYP3A4 substrate and/or effector. Multisite kinetic models share common features, depending on the substrate kinetics and the nature of the effector response observed in vitro, which allow a generic model to be proposed. Thus although more complex than the other two approaches, they show more utility and can be comprehensively applied in relatively simple versions that can be readily generated from generic model. Multisite kinetic features, observed in isolated hepatocytes as well as in microsomes from hepatic tissue and heterologous expression systems, may be evident in substrate depletion-time profiles as well as in metabolite formation rates

  5. Fluid and hybrid models for streamers

    Science.gov (United States)

    Bonaventura, Zdeněk

    2016-09-01

    Streamers are contracted ionizing waves with self-generated field enhancement that propagate into a low-ionized medium exposed to high electric field leaving filamentary trails of plasma behind. The widely used model to study streamer dynamics is based on drift-diffusion equations for electrons and ions, assuming local field approximation, coupled with Poisson's equation. For problems where presence of energetic electrons become important a fluid approach needs to be extended by a particle model, accompanied also with Monte Carlo Collision technique, that takes care of motion of these electrons. A combined fluid-particle approach is used to study an influence of surface emission processes on a fast-pulsed dielectric barrier discharge in air at atmospheric pressure. It is found that fluid-only model predicts substantially faster reignition dynamics compared to coupled fluid-particle model. Furthermore, a hybrid model can be created in which the population of electrons is divided in the energy space into two distinct groups: (1) low energy `bulk' electrons that are treated with fluid model, and (2) high energy `beam' electrons, followed as particles. The hybrid model is then capable not only to deal with streamer discharges in laboratory conditions, but also allows us to study electron acceleration in streamer zone of lighting leaders. There, the production of fast electrons from streamers is investigated, since these (runaway) electrons act as seeds for the relativistic runaway electron avalanche (RREA) mechanism, important for high-energy atmospheric physics phenomena. Results suggest that high energy electrons effect the streamer propagation, namely the velocity, the peak electric field, and thus also the production rate of runaway electrons. This work has been supported by the Czech Science Foundation research project 15-04023S.

  6. New hybrid model of proton exchange membrane fuel cell

    Institute of Scientific and Technical Information of China (English)

    WANG Rui-min; CAO Guang-yi; ZHU Xin-jian

    2007-01-01

    Model and simulation are good tools for design optimization of fuel cell systems. This paper proposes a new hybrid model of proton exchange membrane fuel cell (PEMFC). The hybrid model includes physical component and black-box component. The physical component represents the well-known part of PEMFC, while artificial neural network (ANN) component estimates the poorly known part of PEMFC. The ANN model can compensate the performance of the physical model. This hybrid model is implemented on Matlab/Simulink software. The hybrid model shows better accuracy than that of the physical model and ANN model. Simulation results suggest that the hybrid model can be used as a suitable and accurate model for PEMFC.

  7. Modeling Biodegradation Kinetics on Benzene and Toluene and Their Mixture

    Directory of Open Access Journals (Sweden)

    Aparecido N. Módenes

    2007-10-01

    Full Text Available The objective of this work was to model the biodegradation kinetics of toxic compounds toluene and benzene as pure substrates and in a mixture. As a control, Monod and Andrews models were used. To predict substrates interactions, more sophisticated models of inhibition and competition, and SKIP (sum kinetics interactions parameters model were applied. The models evaluation was performed based on the experimental data from Pseudomonas putida F1 activities published in the literature. In parameter identification procedure, the global method of particle swarm optimization (PSO was applied. The simulation results show that the better description of the biodegradation process of pure toxic substrate can be achieved by Andrews' model. The biodegradation process of a mixture of toxic substrates is modeled the best when modified competitive inhibition and SKIP models are used. The developed software can be used as a toolbox of a kinetics model catalogue of industrial wastewater treatment for process design and optimization.

  8. AMITIS: A 3D GPU-Based Hybrid-PIC Model for Space and Plasma Physics

    Science.gov (United States)

    Fatemi, Shahab; Poppe, Andrew R.; Delory, Gregory T.; Farrell, William M.

    2017-05-01

    We have developed, for the first time, an advanced modeling infrastructure in space simulations (AMITIS) with an embedded three-dimensional self-consistent grid-based hybrid model of plasma (kinetic ions and fluid electrons) that runs entirely on graphics processing units (GPUs). The model uses NVIDIA GPUs and their associated parallel computing platform, CUDA, developed for general purpose processing on GPUs. The model uses a single CPU-GPU pair, where the CPU transfers data between the system and GPU memory, executes CUDA kernels, and writes simulation outputs on the disk. All computations, including moving particles, calculating macroscopic properties of particles on a grid, and solving hybrid model equations are processed on a single GPU. We explain various computing kernels within AMITIS and compare their performance with an already existing well-tested hybrid model of plasma that runs in parallel using multi-CPU platforms. We show that AMITIS runs ∼10 times faster than the parallel CPU-based hybrid model. We also introduce an implicit solver for computation of Faraday’s Equation, resulting in an explicit-implicit scheme for the hybrid model equation. We show that the proposed scheme is stable and accurate. We examine the AMITIS energy conservation and show that the energy is conserved with an error < 0.2% after 500,000 timesteps, even when a very low number of particles per cell is used.

  9. Modeling of renewable hybrid energy sources

    Directory of Open Access Journals (Sweden)

    Dumitru Cristian Dragos

    2009-12-01

    Full Text Available Recent developments and trends in the electric power consumption indicate an increasing use of renewable energy. Renewable energy technologies offer the promise of clean, abundant energy gathered from self-renewing resources such as the sun, wind, earth and plants. Virtually all regions of the world have renewable resources of one type or another. By this point of view studies on renewable energies focuses more and more attention. The present paper intends to present different mathematical models related to different types of renewable energy sources such as: solar energy and wind energy. It is also presented the validation and adaptation of such models to hybrid systems working in geographical and meteorological conditions specific to central part of Transylvania region. The conclusions based on validation of such models are also shown.

  10. Hybrid2: The hybrid system simulation model, Version 1.0, user manual

    Energy Technology Data Exchange (ETDEWEB)

    Baring-Gould, E.I.

    1996-06-01

    In light of the large scale desire for energy in remote communities, especially in the developing world, the need for a detailed long term performance prediction model for hybrid power systems was seen. To meet these ends, engineers from the National Renewable Energy Laboratory (NREL) and the University of Massachusetts (UMass) have spent the last three years developing the Hybrid2 software. The Hybrid2 code provides a means to conduct long term, detailed simulations of the performance of a large array of hybrid power systems. This work acts as an introduction and users manual to the Hybrid2 software. The manual describes the Hybrid2 code, what is included with the software and instructs the user on the structure of the code. The manual also describes some of the major features of the Hybrid2 code as well as how to create projects and run hybrid system simulations. The Hybrid2 code test program is also discussed. Although every attempt has been made to make the Hybrid2 code easy to understand and use, this manual will allow many organizations to consider the long term advantages of using hybrid power systems instead of conventional petroleum based systems for remote power generation.

  11. Biomass torrefaction: modeling of volatile and solid product evolution kinetics.

    Science.gov (United States)

    Bates, Richard B; Ghoniem, Ahmed F

    2012-11-01

    The aim of this work is the development of a kinetics model for the evolution of the volatile and solid product composition during torrefaction conditions between 200 and 300°C. Coupled to an existing two step solid mass loss kinetics mechanism, this model describes the volatile release kinetics in terms of a set of identifiable chemical components, permitting the solid product composition to be estimated by mass conservation. Results show that most of the volatiles released during the first stage include highly oxygenated species such as water, acetic acid, and carbon dioxide, while volatiles released during the second step are composed primarily of lactic acid, methanol, and acetic acid. This kinetics model will be used in the development of a model to describe reaction energy balance and heat release dynamics.

  12. Kinetic, equilibrium and thermodynamic modelling of the sorption of ...

    African Journals Online (AJOL)

    Kinetic, equilibrium and thermodynamic modelling of the sorption of metals ... Batch sorption studies were conducted to assess the potential of a ... negative Ea values, indicating their preference to bind to low-energy sites. ... Article Metrics.

  13. Jellium-with-gap model applied to semilocal kinetic functionals

    Science.gov (United States)

    Constantin, Lucian A.; Fabiano, Eduardo; Śmiga, Szymon; Della Sala, Fabio

    2017-03-01

    We investigate a highly nonlocal generalization of the Lindhard function, given by the jellium-with-gap model. We find a band-gap-dependent gradient expansion of the kinetic energy, which performs noticeably well for large atoms. Using the static linear response theory and the simplest semilocal model for the local band gap, we derive a nonempirical generalized gradient approximation (GGA) of the kinetic energy. This GGA kinetic-energy functional is remarkably accurate for the description of weakly interacting molecular systems within the subsystem formulation of density functional theory.

  14. Kinetic models in industrial biotechnology - Improving cell factory performance.

    Science.gov (United States)

    Almquist, Joachim; Cvijovic, Marija; Hatzimanikatis, Vassily; Nielsen, Jens; Jirstrand, Mats

    2014-07-01

    An increasing number of industrial bioprocesses capitalize on living cells by using them as cell factories that convert sugars into chemicals. These processes range from the production of bulk chemicals in yeasts and bacteria to the synthesis of therapeutic proteins in mammalian cell lines. One of the tools in the continuous search for improved performance of such production systems is the development and application of mathematical models. To be of value for industrial biotechnology, mathematical models should be able to assist in the rational design of cell factory properties or in the production processes in which they are utilized. Kinetic models are particularly suitable towards this end because they are capable of representing the complex biochemistry of cells in a more complete way compared to most other types of models. They can, at least in principle, be used to in detail understand, predict, and evaluate the effects of adding, removing, or modifying molecular components of a cell factory and for supporting the design of the bioreactor or fermentation process. However, several challenges still remain before kinetic modeling will reach the degree of maturity required for routine application in industry. Here we review the current status of kinetic cell factory modeling. Emphasis is on modeling methodology concepts, including model network structure, kinetic rate expressions, parameter estimation, optimization methods, identifiability analysis, model reduction, and model validation, but several applications of kinetic models for the improvement of cell factories are also discussed.

  15. An integral representation of functions in gas-kinetic models

    Science.gov (United States)

    Perepelitsa, Misha

    2016-08-01

    Motivated by the theory of kinetic models in gas dynamics, we obtain an integral representation of lower semicontinuous functions on {{{R}}^d,} {d≥1}. We use the representation to study the problem of compactness of a family of the solutions of the discrete time BGK model for the compressible Euler equations. We determine sufficient conditions for strong compactness of moments of kinetic densities, in terms of the measures from their integral representations.

  16. Kinetic Modelling of Pesticidal Degradation and Microbial Growth in Soil

    Institute of Scientific and Technical Information of China (English)

    LIUDUO-SEN; WANGZONG-SHENG; 等

    1994-01-01

    This paper discusses such models for the degradation kinetics of pesticides in soil as the model expressing the degradation rate as a function of two varables:the pesticide concentration and the number of pesticide degrading microorganisms,the model expressing the pesticide concentration as explicit or implicit function of time ,and the model exprssing the pesticide loss rate constants as functions of temperature,These models may interpret the degradation curves with an inflection point.A Kinetic model describing the growth processes of microbial populations in a closed system is reported as well.

  17. New mass loss kinetic model for thermal decomposition of biomass

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Based on non-isothermal experimental results for eight Chinese biomass species, a new kinetic model,named as the "pseudo bi-component separate-stage model (PBSM)", is developed in this note to describe the mass loss behavior of biomass thermal decomposition. This model gains an advantage over the commonly used "pseudo single-component overall model (PSOM)" and "pseudo multi-component overall model (PMOM)". By means of integral analysis it is indicated that the new model is suitable to describe the mass loss kinetics of wood and leaf samples under relatively low heating rates (e.g. 10°C/rin, used in this work).``

  18. Multiscale Modeling of Graphite/CNT/Epoxy Hybrid Composites

    Science.gov (United States)

    2016-03-09

    AFRL-AFOSR-VA-TR-2016-0154 Multiscale Modeling of Graphite/CNT/Epoxy Hybrid Composites Gregory Odegard MICHIGAN TECHNOLOGICAL UNIVERSITY Final Report...SUBTITLE Multiscale Modeling of Graphite/CNT/Epoxy Hybrid Composites 5a. CONTRACT NUMBER 5b. GRANT NUMBER FA9550-13-1-0030 5c. PROGRAM ELEMENT NUMBER...DISTRIBUTION A: Distribution approved for public release. Final Report Multiscale Modeling of Graphite/CNT/Epoxy Hybrid Composites Grant FA9550-13-1-0030 PI

  19. Hybrid Models of Alternative Current Filter for Hvdc

    Directory of Open Access Journals (Sweden)

    Ufa Ruslan A.

    2017-01-01

    Full Text Available Based on a hybrid simulation concept of HVDC, the developed hybrid AC filter models, providing the sufficiently full and adequate modeling of all single continuous spectrum of quasi-steady-state and transient processes in the filter, are presented. The obtained results suggest that usage of the hybrid simulation approach is carried out a methodically accurate with guaranteed instrumental error solution of differential equation systems of mathematical models of HVDC.

  20. Modeling and Analysis of Hybrid Dynamic Systems Using Hybrid Petri Nets

    OpenAIRE

    GHOMRI Latefa; Alla, Hassane

    2008-01-01

    Some extensions of PNs permitting HDS modeling were presented here. The first models to be presented are continuous PNs. This model may be used for modeling either a continuous system or a discrete system. In this case, it is an approximation that is often satisfactory. Hybrid PNs combine in the same formalism a discrete PN and a continuous PN. Two hybrid PN models were considered in this chapter. The first, called the hybrid PN, has a deterministic behavior; this means that we can predict th...

  1. Hybrid Modeling Improves Health and Performance Monitoring

    Science.gov (United States)

    2007-01-01

    Scientific Monitoring Inc. was awarded a Phase I Small Business Innovation Research (SBIR) project by NASA's Dryden Flight Research Center to create a new, simplified health-monitoring approach for flight vehicles and flight equipment. The project developed a hybrid physical model concept that provided a structured approach to simplifying complex design models for use in health monitoring, allowing the output or performance of the equipment to be compared to what the design models predicted, so that deterioration or impending failure could be detected before there would be an impact on the equipment's operational capability. Based on the original modeling technology, Scientific Monitoring released I-Trend, a commercial health- and performance-monitoring software product named for its intelligent trending, diagnostics, and prognostics capabilities, as part of the company's complete ICEMS (Intelligent Condition-based Equipment Management System) suite of monitoring and advanced alerting software. I-Trend uses the hybrid physical model to better characterize the nature of health or performance alarms that result in "no fault found" false alarms. Additionally, the use of physical principles helps I-Trend identify problems sooner. I-Trend technology is currently in use in several commercial aviation programs, and the U.S. Air Force recently tapped Scientific Monitoring to develop next-generation engine health-management software for monitoring its fleet of jet engines. Scientific Monitoring has continued the original NASA work, this time under a Phase III SBIR contract with a joint NASA-Pratt & Whitney aviation security program on propulsion-controlled aircraft under missile-damaged aircraft conditions.

  2. Benchmarking a hybrid MHD/kinetic code with C-2 experimental data

    Science.gov (United States)

    Magee, Richard; Clary, Ryan; Dettrick, Sean; Korepanov, Sergey; Onofri, Marco; Smirnov, Artem; TAE Team

    2013-10-01

    The C-2 device creates field-reversed configuration (FRC) plasmas via the dynamic merging of two compact toroids and heated with neutral beams. Simulations of these plasmas are performed with Q2D - a hybrid MHD/Monte Carlo code that evolves the plasma according to the resistive MHD equations and treats the neutral beam injected fast ions as a minority kinetic species. Recent Q2D runs have resulted in testable predictions, namely that the axial profile of the fast ions is double-peaked, and charge-exchange neutrals are localized in pitch-angle. In some simulations, the fast particle population can induce magnetic fluctuations. These fluctuations are largest in the radial component, have a characteristic frequency approximately equal to the fast ion bounce frequency (f ~ 150 kHz), and a broad k spectrum. These fluctuations have the beneficial effect of smoothing out the double-peaked axial fast ion density profile, resulting in an increased fast ion density at the mid-plane. We will present results from a benchmarking study to quantitatively compare the results of Q2D runs to existing C-2 experimental data.

  3. Immobilization of denatured DNA to macroporous supports: II. Steric and kinetic parameters of heterogeneous hybridization reactions.

    Science.gov (United States)

    Bünemann, H

    1982-11-25

    The accessibility of immobilized DNA has been shown to depend more crucially on the method of immobilization than on the type of support used for fixation. When sonicated denatured DNA is coupled via diazotization or via cyanogen bromide reaction to solid Sephadex G-25 and Cellex 410 or to macroporous Sephacryl S-500 and Sepharose C1-6B its accessibility varies from 100 to 24 percent. Generally the loss of accessibility is linked to a depression of the melting temperature of DNA helices formed on the support. This correlation shows a characteristic course for a particular coupling method. DNA coupled under denaturing conditions may become totally inaccessible when only 3 percent of its bases are involved in the covalent linkage. Kinetic experiments with sonicated E.coli DNA have shown that the rate constants for renaturation or hybridization reactions are very similar for DNA immobilized by different methods to solid or macroporous supports. Generally the second order rate constant for a heterogeneous reaction (between mobile and immobilized DNA) is about one order of magnitude smaller than that of the analogous homogeneous reaction (in solution).

  4. High-resolution hybrid simulations of kinetic plasma turbulence at proton scales

    CERN Document Server

    Franci, Luca; Matteini, Lorenzo; Verdini, Andrea; Hellinger, Petr

    2015-01-01

    We investigate properties of plasma turbulence from magneto-hydrodynamic (MHD) to sub-ion scales by means of two-dimensional, high-resolution hybrid particle-in-cell simulations. We impose an initial ambient magnetic field, perpendicular to the simulation box, and we add a spectrum of large-scale magnetic and kinetic fluctuations, with energy equipartition and vanishing correlation. Once the turbulence is fully developed, we observe a MHD inertial range, where the spectra of the perpendicular magnetic field and the perpendicular proton bulk velocity fluctuations exhibit power-law scaling with spectral indices of -5/3 and -3/2, respectively. This behavior is extended over a full decade in wavevectors and is very stable in time. A transition is observed around proton scales. At sub-ion scales, both spectra steepen, with the former still following a power law with a spectral index of ~-3. A -2.8 slope is observed in the density and parallel magnetic fluctuations, highlighting the presence of compressive effects ...

  5. Detailed Chemical Kinetic Modeling of Cyclohexane Oxidation

    Energy Technology Data Exchange (ETDEWEB)

    Silke, E J; Pitz, W J; Westbrook, C K; Ribaucour, M

    2006-11-10

    A detailed chemical kinetic mechanism has been developed and used to study the oxidation of cyclohexane at both low and high temperatures. Reaction rate constant rules are developed for the low temperature combustion of cyclohexane. These rules can be used for in chemical kinetic mechanisms for other cycloalkanes. Since cyclohexane produces only one type of cyclohexyl radical, much of the low temperature chemistry of cyclohexane is described in terms of one potential energy diagram showing the reaction of cyclohexyl radical + O{sub 2} through five, six and seven membered ring transition states. The direct elimination of cyclohexene and HO{sub 2} from RO{sub 2} is included in the treatment using a modified rate constant of Cavallotti et al. Published and unpublished data from the Lille rapid compression machine, as well as jet-stirred reactor data are used to validate the mechanism. The effect of heat loss is included in the simulations, an improvement on previous studies on cyclohexane. Calculations indicated that the production of 1,2-epoxycyclohexane observed in the experiments can not be simulated based on the current understanding of low temperature chemistry. Possible 'alternative' H-atom isomerizations leading to different products from the parent O{sub 2}QOOH radical were included in the low temperature chemical kinetic mechanism and were found to play a significant role.

  6. Analysis of chromosome aberration data by hybrid-scale models

    Energy Technology Data Exchange (ETDEWEB)

    Indrawati, Iwiq [Research and Development on Radiation and Nuclear Biomedical Center, National Nuclear Energy Agency (Indonesia); Kumazawa, Shigeru [Nuclear Technology and Education Center, Japan Atomic Energy Research Institute, Honkomagome, Tokyo (Japan)

    2000-02-01

    This paper presents a new methodology for analyzing data of chromosome aberrations, which is useful to understand the characteristics of dose-response relationships and to construct the calibration curves for the biological dosimetry. The hybrid scale of linear and logarithmic scales brings a particular plotting paper, where the normal section paper, two types of semi-log papers and the log-log paper are continuously connected. The hybrid-hybrid plotting paper may contain nine kinds of linear relationships, and these are conveniently called hybrid scale models. One can systematically select the best-fit model among the nine models by among the conditions for a straight line of data points. A biological interpretation is possible with some hybrid-scale models. In this report, the hybrid scale models were applied to separately reported data on chromosome aberrations in human lymphocytes as well as on chromosome breaks in Tradescantia. The results proved that the proposed models fit the data better than the linear-quadratic model, despite the demerit of the increased number of model parameters. We showed that the hybrid-hybrid model (both variables of dose and response using the hybrid scale) provides the best-fit straight lines to be used as the reliable and readable calibration curves of chromosome aberrations. (author)

  7. Kinetic modelling of the Fischer-Tropsch synthesis

    Energy Technology Data Exchange (ETDEWEB)

    Gambaro, C.; Pollesel, P.; Zennaro, R. [Eni S.p.A., San Donato Milanese (Italy); Lietti, L.; Tronconi, E. [Politecnico di Milano (Italy)

    2006-07-01

    In this work the development of a CO conversion kinetic model of the Fischer-Tropsch process will be presented. Kinetic data were produced testing a Co-based catalyst on two lab units, equipped with a slurry autoclave and a fixed bed reactor respectively. Accordingly, information on the catalytic performances of the same catalyst in two reactor configurations were also obtained. The experimental results were then analyzed with different kinetic models, available in the literature: two mechanistic models, derived by Sarup-Wojciechowski and Yates-Satterfield, and a simple power law rate expression were compared. The parameters of the different rate expressions were estimated by non-linear regression of the kinetic data collected on the two lab units. (orig.)

  8. Modelling supervisory controller for hybrid power systems

    Energy Technology Data Exchange (ETDEWEB)

    Pereira, A.; Bindner, H.; Lundsager, P. [Risoe National Lab., Roskilde (Denmark); Jannerup, O. [Technical Univ. of Denmark, Dept. of Automation, Lyngby (Denmark)

    1999-03-01

    Supervisory controllers are important to achieve optimal operation of hybrid power systems. The performance and economics of such systems depend mainly on the control strategy for switching on/off components. The modular concept described in this paper is an attempt to design standard supervisory controllers that could be used in different applications, such as village power and telecommunication applications. This paper presents some basic aspects of modelling and design of modular supervisory controllers using the object-oriented modelling technique. The functional abstraction hierarchy technique is used to formulate the control requirements and identify the functions of the control system. The modular algorithm is generic and flexible enough to be used with any system configuration and several goals (different applications). The modularity includes accepting modification of system configuration and goals during operation with minor or no changes in the supervisory controller. (au)

  9. A Hybrid Teaching and Learning Model

    Science.gov (United States)

    Juhary, Jowati Binti

    This paper aims at analysing the needs for a specific teaching and learning model for the National Defence University of Malaysia (NDUM). The main argument is that whether there are differences between teaching and learning for academic component versus military component at the university. It is further argued that in order to achieve excellence, there should be one teaching and learning culture. Data were collected through interviews with military cadets. It is found that there are variations of teaching and learning strategies for academic courses, in comparison to a dominant teaching and learning style for military courses. Thus, in the interest of delivering quality education and training for students at the university, the paper argues that possibly a hybrid model for teaching and learning is fundamental in order to generate a one culture of academic and military excellence for the NDUM.

  10. Hybrid adaptive control of a dragonfly model

    Science.gov (United States)

    Couceiro, Micael S.; Ferreira, Nuno M. F.; Machado, J. A. Tenreiro

    2012-02-01

    Dragonflies show unique and superior flight performances than most of other insect species and birds. They are equipped with two pairs of independently controlled wings granting an unmatchable flying performance and robustness. In this paper, it is presented an adaptive scheme controlling a nonlinear model inspired in a dragonfly-like robot. It is proposed a hybrid adaptive ( HA) law for adjusting the parameters analyzing the tracking error. At the current stage of the project it is considered essential the development of computational simulation models based in the dynamics to test whether strategies or algorithms of control, parts of the system (such as different wing configurations, tail) as well as the complete system. The performance analysis proves the superiority of the HA law over the direct adaptive ( DA) method in terms of faster and improved tracking and parameter convergence.

  11. Development of Hybrid Models for a Vapor-Phase Fungi Bioreactor

    Directory of Open Access Journals (Sweden)

    Giorgia Spigno

    2015-01-01

    Full Text Available This study is aimed at the development of a model for an experimental vapour-phase fungi bioreactor, which could be derived in a simple way using the available measurements of a pilot-plant reactor, without the development of ad hoc experiments for the evaluation of fungi kinetics and the estimation of parameters related to biofilm characteristics. The proposed approach is based on hybrid models, obtained by the connection of the mass balance equation (used in traditional phenomenological models with a feedforward neural network (used in black-box modelling, and the proper use of statistical tools for the model assessment and system understanding. Two different hybrid models were developed and compared by proper performance indexes, and their capability to predict the biological complex phenomena was demonstrated and compared to that of a first-principle model.

  12. 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.

  13. Modelling of hybrid scenario: from present-day experiments towards ITER

    Science.gov (United States)

    Litaudon, X.; Voitsekhovitch, I.; Artaud, J. F.; Belo, P.; Bizarro, João P. S.; Casper, T.; Citrin, J.; Fable, E.; Ferreira, J.; Garcia, J.; Garzotti, L.; Giruzzi, G.; Hobirk, J.; Hogeweij, G. M. D.; Imbeaux, F.; Joffrin, E.; Koechl, F.; Liu, F.; Lönnroth, J.; Moreau, D.; Parail, V.; Schneider, M.; Snyder, P. B.; the ASDEX-Upgrade Team; Contributors, JET-EFDA; the EU-ITM ITER Scenario Modelling Group

    2013-07-01

    The ‘hybrid’ scenario is an attractive operating scenario for ITER since it combines long plasma duration with the reliability of the reference H-mode regime. We review the recent European modelling effort carried out within the Integrated Scenario Modelling group which aims at (i) understanding the underlying physics of the hybrid regime in ASDEX-Upgrade and JET and (ii) extrapolating them towards ITER. JET and ASDEX-Upgrade hybrid scenarios performed under different experimental conditions have been simulated in an interpretative and predictive way in order to address the current profile dynamics and its link with core confinement, the relative importance of magnetic shear, s, and E × B flow shear on the core turbulence, pedestal stability and H-L transition. The correlation of the improved confinement with an increased s/q at outer radii observed in JET and ASDEX-Upgrade discharges is consistent with the predictions based on the GLF23 model applied in the simulations of the ion and electron kinetic profiles. Projections to ITER hybrid scenarios have been carried out focusing on optimization of the heating/current drive schemes to reach and ultimately control the desired plasma equilibrium using ITER actuators. Firstly, access condition to the hybrid-like q-profiles during the current ramp-up phase has been investigated. Secondly, from the interpreted role of the s/q ratio, ITER hybrid scenario flat-top performance has been optimized through tailoring the q-profile shape and pedestal conditions. EPED predictions of pedestal pressure and width have been used as constraints in the interpretative modelling while the core heat transport is predicted by GLF23. Finally, model-based approach for real-time control of advanced tokamak scenarios has been applied to ITER hybrid regime for simultaneous magnetic and kinetic profile control.

  14. Chemical Kinetic Models for HCCI and Diesel Combustion

    Energy Technology Data Exchange (ETDEWEB)

    Pitz, W J; Westbrook, C K; Mehl, M; Sarathy, S M

    2010-11-15

    Predictive engine simulation models are needed to make rapid progress towards DOE's goals of increasing combustion engine efficiency and reducing pollutant emissions. These engine simulation models require chemical kinetic submodels to allow the prediction of the effect of fuel composition on engine performance and emissions. Chemical kinetic models for conventional and next-generation transportation fuels need to be developed so that engine simulation tools can predict fuel effects. The objectives are to: (1) Develop detailed chemical kinetic models for fuel components used in surrogate fuels for diesel and HCCI engines; (2) Develop surrogate fuel models to represent real fuels and model low temperature combustion strategies in HCCI and diesel engines that lead to low emissions and high efficiency; and (3) Characterize the role of fuel composition on low temperature combustion modes of advanced combustion engines.

  15. Equivalence of optical and electrical noise equivalent power of hybrid NbTiN-Al microwave kinetic inductance detectors

    Energy Technology Data Exchange (ETDEWEB)

    Janssen, R. M. J., E-mail: r.m.j.janssen@tudelft.nl [Kavli Institute of Nanoscience, Faculty of Applied Sciences, Delft University of Technology, Lorentzweg 1, 2628CJ Delft (Netherlands); Endo, A. [Kavli Institute of Nanoscience, Faculty of Applied Sciences, Delft University of Technology, Lorentzweg 1, 2628CJ Delft (Netherlands); Department of Microelectronics, Faculty of Electrical Engineering, Mathematics and Computer Science (EEMCS), Delft University of Technology, Mekelweg 4, 2628 CD Delft (Netherlands); Visser, P. J. de [Kavli Institute of Nanoscience, Faculty of Applied Sciences, Delft University of Technology, Lorentzweg 1, 2628CJ Delft (Netherlands); SRON Netherlands Institute for Space Research, Sorbonnelaan 2, 3584CA Utrecht (Netherlands); Klapwijk, T. M. [Kavli Institute of Nanoscience, Faculty of Applied Sciences, Delft University of Technology, Lorentzweg 1, 2628CJ Delft (Netherlands); Physics Department, Moscow State Pedagogical University, Moscow 119991 (Russian Federation); Baselmans, J. J. A. [SRON Netherlands Institute for Space Research, Sorbonnelaan 2, 3584CA Utrecht (Netherlands)

    2014-11-10

    We have measured and compared the response of hybrid NbTiN-Al Microwave Kinetic Inductance Detectors (MKIDs) to changes in bath temperature and illumination by sub-mm radiation. We show that these two stimulants have an equivalent effect on the resonance feature of hybrid MKIDs. We determine an electrical noise equivalent power (NEP) from the measured temperature responsivity, quasiparticle recombination time, superconducting transition temperature, and noise spectrum, all of which can be measured in a dark environment. For the two hybrid NbTiN-Al MKIDs studied in detail, the electrical NEP is within a factor of two of the optical NEP, which is measured directly using a blackbody source.

  16. Phase-field Model for Interstitial Loop Growth Kinetics and Thermodynamic and Kinetic Models of Irradiated Fe-Cr Alloys

    Energy Technology Data Exchange (ETDEWEB)

    Li, Yulan; Hu, Shenyang Y.; Sun, Xin; Khaleel, Mohammad A.

    2011-06-15

    Microstructure evolution kinetics in irradiated materials has strongly spatial correlation. For example, void and second phases prefer to nucleate and grow at pre-existing defects such as dislocations, grain boundaries, and cracks. Inhomogeneous microstructure evolution results in inhomogeneity of microstructure and thermo-mechanical properties. Therefore, the simulation capability for predicting three dimensional (3-D) microstructure evolution kinetics and its subsequent impact on material properties and performance is crucial for scientific design of advanced nuclear materials and optimal operation conditions in order to reduce uncertainty in operational and safety margins. Very recently the meso-scale phase-field (PF) method has been used to predict gas bubble evolution, void swelling, void lattice formation and void migration in irradiated materials,. Although most results of phase-field simulations are qualitative due to the lake of accurate thermodynamic and kinetic properties of defects, possible missing of important kinetic properties and processes, and the capability of current codes and computers for large time and length scale modeling, the simulations demonstrate that PF method is a promising simulation tool for predicting 3-D heterogeneous microstructure and property evolution, and providing microstructure evolution kinetics for higher scale level simulations of microstructure and property evolution such as mean field methods. This report consists of two parts. In part I, we will present a new phase-field model for predicting interstitial loop growth kinetics in irradiated materials. The effect of defect (vacancy/interstitial) generation, diffusion and recombination, sink strength, long-range elastic interaction, inhomogeneous and anisotropic mobility on microstructure evolution kinetics is taken into account in the model. The model is used to study the effect of elastic interaction on interstitial loop growth kinetics, the interstitial flux, and sink

  17. Hindered rotor models with variable kinetic functions for accurate thermodynamic and kinetic predictions

    Science.gov (United States)

    Reinisch, Guillaume; Leyssale, Jean-Marc; Vignoles, Gérard L.

    2010-10-01

    We present an extension of some popular hindered rotor (HR) models, namely, the one-dimensional HR (1DHR) and the degenerated two-dimensional HR (d2DHR) models, allowing for a simple and accurate treatment of internal rotations. This extension, based on the use of a variable kinetic function in the Hamiltonian instead of a constant reduced moment of inertia, is extremely suitable in the case of rocking/wagging motions involved in dissociation or atom transfer reactions. The variable kinetic function is first introduced in the framework of a classical 1DHR model. Then, an effective temperature and potential dependent constant is proposed in the cases of quantum 1DHR and classical d2DHR models. These methods are finally applied to the atom transfer reaction SiCl3+BCl3→SiCl4+BCl2. We show, for this particular case, that a proper accounting of internal rotations greatly improves the accuracy of thermodynamic and kinetic predictions. Moreover, our results confirm (i) that using a suitably defined kinetic function appears to be very adapted to such problems; (ii) that the separability assumption of independent rotations seems justified; and (iii) that a quantum mechanical treatment is not a substantial improvement with respect to a classical one.

  18. Kinetic Modelling of Macroscopic Properties Changes during Crosslinked Polybutadiene Oxidation

    Science.gov (United States)

    Audouin, Ludmila; Coquillat, Marie; Colin, Xavier; Verdu, Jacques; Nevière, Robert

    2008-08-01

    The thermal oxidation of additive free hydroxyl-terminated polybutadiene (HTPB) isocyanate crosslinked rubber bulk samples has been studied at 80, 100 and 120 °C in air. The oxidation kinetics has been monitored by gravimetry and thickness distribution of oxidation products was determined by FTIR mapping. Changes of elastic shear modulus G' during oxidation were followed during oxidation at the same temperatures. The kinetic model established previously for HTPB has been adapted for bulk sample oxidation using previously determined set of kinetic parameters. Oxygen diffusion control of oxidation has been introduced into the model. The mass changes kinetic curves and oxidation products profiles were simulated and adequate fit was obtained. Using the rubber elasticity theory the elastic modulus changes were simulated taking into account the elastically active chains concentration changes due to chain scission and crosslinking reactions. The reasonable fit of G' as a function of oxidation time experimental curves was obtained.

  19. Breakdown parameter for kinetic modeling of multiscale gas flows.

    Science.gov (United States)

    Meng, Jianping; Dongari, Nishanth; Reese, Jason M; Zhang, Yonghao

    2014-06-01

    Multiscale methods built purely on the kinetic theory of gases provide information about the molecular velocity distribution function. It is therefore both important and feasible to establish new breakdown parameters for assessing the appropriateness of a fluid description at the continuum level by utilizing kinetic information rather than macroscopic flow quantities alone. We propose a new kinetic criterion to indirectly assess the errors introduced by a continuum-level description of the gas flow. The analysis, which includes numerical demonstrations, focuses on the validity of the Navier-Stokes-Fourier equations and corresponding kinetic models and reveals that the new criterion can consistently indicate the validity of continuum-level modeling in both low-speed and high-speed flows at different Knudsen numbers.

  20. A Kinetic Model of Chromium in a Flame

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Chromium has been identified as a carcinogenic metal.Incineration is the useful method for disposal of toxic chromium hazard waste and a chromium kinetic model in a flame is very important to study chromium oxidation.Chromium chemical kinetics over a range of temperatures of a hydrogen/air flame is proposed.Nine chromium compounds and fifty-eight reversible chemical reactions were considered The forward reaction rates are calculated based on the molecular collision approach for unknown ones and Arrhenius's Law for known ones.The backward reaction rates were calculated according to forward reaction rates, the equilibrium constants and chemical thermodynamics.It is verified by several equilibrium cases and is tested by a hydrogen/air diffusion flame.The results show that the kinetic model could be used in cases in which the chromium kinetics play an important role in a flame

  1. A muscle model for hybrid muscle activation

    Directory of Open Access Journals (Sweden)

    Klauer Christian

    2015-09-01

    Full Text Available To develop model-based control strategies for Functional Electrical Stimulation (FES in order to support weak voluntary muscle contractions, a hybrid model for describing joint motions induced by concurrent voluntary-and FES induced muscle activation is proposed. It is based on a Hammerstein model – as commonly used in feedback controlled FES – and exemplarily applied to describe the shoulder abduction joint angle. Main component of a Hammerstein muscle model is usually a static input nonlinearity depending on the stimulation intensity. To additionally incorporate voluntary contributions, we extended the static non-linearity by a second input describing the intensity of the voluntary contribution that is estimated by electromyography (EMG measurements – even during active FES. An Artificial Neural Network (ANN is used to describe the static input non-linearity. The output of the ANN drives a second-order linear dynamical system that describes the combined muscle activation and joint angle dynamics. The tunable parameters are adapted to the individual subject by a system identification approach using previously recorded I/O-data. The model has been validated in two healthy subjects yielding RMS values for the joint angle error of 3.56° and 3.44°, respectively.

  2. Kinetic exchange models: From molecular physics to social science

    Science.gov (United States)

    Patriarca, Marco; Chakraborti, Anirban

    2013-08-01

    We discuss several multi-agent models that have their origin in the kinetic exchange theory of statistical mechanics and have been recently applied to a variety of problems in the social sciences. This class of models can be easily adapted for simulations in areas other than physics, such as the modeling of income and wealth distributions in economics and opinion dynamics in sociology.

  3. Kinetic exchange models: From molecular physics to social science

    CERN Document Server

    Patriarca, Marco

    2013-01-01

    We discuss several multi-agent models that have their origin in the kinetic exchange theory of statistical mechanics and have been recently applied to a variety of problems in the social sciences. This class of models can be easily adapted for simulations in areas other than physics, such as the modeling of income and wealth distributions in economics and opinion dynamics in sociology.

  4. Physiologically based kinetic modeling of the bioactivation of myristicin

    NARCIS (Netherlands)

    Al-Malahmeh, Amer J.; Al-Ajlouni, Abdelmajeed; Wesseling, Sebastiaan; Soffers, Ans E.M.F.; Al-Subeihi, A.; Kiwamoto, Reiko; Vervoort, Jacques; Rietjens, Ivonne M.C.M.

    2016-01-01

    The present study describes physiologically based kinetic (PBK) models for the alkenylbenzene myristicin that were developed by extension of the PBK models for the structurally related alkenylbenzene safrole in rat and human. The newly developed myristicin models revealed that the formation of th

  5. 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.

  6. A unifying kinetic framework for modeling oxidoreductase-catalyzed reactions

    OpenAIRE

    Chang, Ivan; Baldi, Pierre

    2013-01-01

    Motivation: Oxidoreductases are a fundamental class of enzymes responsible for the catalysis of oxidation–reduction reactions, crucial in most bioenergetic metabolic pathways. From their common root in the ancient prebiotic environment, oxidoreductases have evolved into diverse and elaborate protein structures with specific kinetic properties and mechanisms adapted to their individual functional roles and environmental conditions. While accurate kinetic modeling of oxidoreductases is thus imp...

  7. The Nonlinear Magnetosphere: Expressions in MHD and in Kinetic Models

    Science.gov (United States)

    Hesse, Michael; Birn, Joachim

    2011-01-01

    Like most plasma systems, the magnetosphere of the Earth is governed by nonlinear dynamic evolution equations. The impact of nonlinearities ranges from large scales, where overall dynamics features are exhibiting nonlinear behavior, to small scale, kinetic, processes, where nonlinear behavior governs, among others, energy conversion and dissipation. In this talk we present a select set of examples of such behavior, with a specific emphasis on how nonlinear effects manifest themselves in MHD and in kinetic models of magnetospheric plasma dynamics.

  8. Application of Detailed Chemical Kinetics to Combustion Instability Modeling

    Science.gov (United States)

    2016-01-04

    under two different conditions corresponding to marginally stable and unstable operation in order to evaluate the performance of the chemical kinetics...instability is a complex interaction between acoustics and the heat release due to combustion.In rocket engines, which are acoustically compact, there is...and amplitudes remains a challenge. The present article is an attempt towards addressing such discrepancies by enhancing the chemical kinetics model

  9. Modelling of Natural and Hybrid Ventilation

    DEFF Research Database (Denmark)

    Heiselberg, Per

    be installed in existing buildings after a few modifications. In contrast, ventilation systems using only natural forces such as wind and thermal buoyancy need to be designed together with the building, since the building itself and its components are the elements that can reduce or increase air movement...... as well as influence the air content (dust, pollution etc.). Architects and engineers need to acquire qualitative and quantitative information about the interactions between building characteristics and natural ventilation in order to design buildings and systems consistent with a passive low......-energy approach. These lecture notes focus on modelling of natural and hybrid ventilation driven by thermal buoyancy, wind and/or mechanical driving forces for a single zone with one, two or several openings....

  10. Kinetic model for hydroisomerization reaction of C8-aromatics

    Institute of Scientific and Technical Information of China (English)

    Ouguan XU; Hongye SU; Xiaoming JIN; Jian CHU

    2008-01-01

    Based on the reported reaction networks, a novel six-component hydroisomerization reaction net-work with a new lumped species including C8-naphthenes and Cs-paraffins is proposed and a kinetic model for a commercial unit is also developed. An empirical catalyst deactivation function is incorporated into the model accounting for the loss in activity because of coke forma-tion on the catalyst surface during the long-term opera-tion. The Runge-Kutta method is used to solve the ordinary differential equations of the model. The reaction kinetic parameters are benchmarked with several sets of balanced plant data and estimated by the differential vari-able metric optimization method (BFGS). The kinetic model is validated by an industrial unit with sets of plant data under different operating conditions and simulation results show a good agreement between the model predic-tions and the plant observations.

  11. A tool model for predicting atmospheric kinetics with sensitivity analysis

    Institute of Scientific and Technical Information of China (English)

    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.

  12. 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.

  13. On the modeling of planetary plasma environments by a fully kinetic electromagnetic global model HYB-em

    Directory of Open Access Journals (Sweden)

    V. Pohjola

    2010-03-01

    Full Text Available We have developed a fully kinetic electromagnetic model to study instabilities and waves in planetary plasma environments. In the particle-in-a-cell (PIC model both ions and electrons are modeled as particles. An important feature of the developed global kinetic model, called HYB-em, compared to other electromagnetic codes is that it is built up on an earlier quasi-neutral hybrid simulation platform called HYB and that it can be used in conjunction with earlier hybrid models. The HYB models have been used during the past ten years to study globally the flowing plasma interaction with various Solar System objects: Mercury, Venus, the Moon, Mars, Saturnian moon Titan and asteroids. The new stand-alone fully kinetic model enables us to (1 study the stability of various planetary plasma regions in three-dimensional space, (2 analyze the propagation of waves in a plasma environment derived from the other global HYB models. All particle processes in a multi-ion plasma which are implemented on the HYB platform (e.g. ion-neutral-collisions, chemical processes, particle loss and production processes are also automatically included in HYB-em model.

    In this brief report we study the developed approach by analyzing the propagation of high frequency electromagnetic waves in non-magnetized plasma in two cases: We study (1 expansion of a spherical wave generated from a point source and (2 propagation of a plane wave in plasma. The analysis shows that the HYB-em model is capable of describing these space plasma situations successfully. The analysis also suggests the potential of the developed model to study both high density-high magnetic field plasma environments, such as Mercury, and low density-low magnetic field plasma environments, such as Venus and Mars.

  14. A Hybrid Model of a Brushless DC Motor

    DEFF Research Database (Denmark)

    Bendtsen, Jan Dimon; Hansen, Hans Brink; Kallesøe, Carsten Skovmose

    2007-01-01

    This paper presents a novel approach to modeling of a Brush-Less Direct Current Motor (BLDCM) driven by an inverter using hybrid systems theory. Hybrid systems combine continuous and discrete (event-based) dynamics, which is exactly the case in an inverter-driven BLDCM. The model presented in thi...

  15. Repopulation Kinetics and the Linear-Quadratic Model

    Science.gov (United States)

    O'Rourke, S. F. C.; McAneney, H.; Starrett, C.; O'Sullivan, J. M.

    2009-08-01

    The standard Linear-Quadratic (LQ) survival model for radiotherapy is used to investigate different schedules of radiation treatment planning for advanced head and neck cancer. We explore how these treament protocols may be affected by different tumour repopulation kinetics between treatments. The laws for tumour cell repopulation include the logistic and Gompertz models and this extends the work of Wheldon et al. [1], which was concerned with the case of exponential repopulation between treatments. Treatment schedules investigated include standarized and accelerated fractionation. Calculations based on the present work show, that even with growth laws scaled to ensure that the repopulation kinetics for advanced head and neck cancer are comparable, considerable variation in the survival fraction to orders of magnitude emerged. Calculations show that application of the Gompertz model results in a significantly poorer prognosis for tumour eradication. Gaps in treatment also highlight the differences in the LQ model with the effect of repopulation kinetics included.

  16. Kinetic modeling of the Townsend breakdown in argon

    Science.gov (United States)

    Macheret, S. O.; Shneider, M. N.

    2013-10-01

    Kinetic modeling of the Townsend breakdown in argon was performed in the "forward-back" approximation. The kinetic model was found to adequately describe the left branch of the Paschen curve, and the important role of ionization by fast ions and atoms near the cathode, as well as the increase in secondary emission coefficient in strong electric fields described in the literature, was confirmed. The modeling also showed that the electron energy distribution function develops a beam of high-energy electrons and that the runaway effect, i.e., the monotonic increase of the mean electron energy with the distance from the cathode, occurs at the left branch of the Paschen curve.

  17. Hybrid Dynamical Systems Modeling, Stability, and Robustness

    CERN Document Server

    Goebel, Rafal; Teel, Andrew R

    2012-01-01

    Hybrid dynamical systems exhibit continuous and instantaneous changes, having features of continuous-time and discrete-time dynamical systems. Filled with a wealth of examples to illustrate concepts, this book presents a complete theory of robust asymptotic stability for hybrid dynamical systems that is applicable to the design of hybrid control algorithms--algorithms that feature logic, timers, or combinations of digital and analog components. With the tools of modern mathematical analysis, Hybrid Dynamical Systems unifies and generalizes earlier developments in continuous-time and discret

  18. Hard-sphere kinetic models for inert and reactive mixtures

    Science.gov (United States)

    Polewczak, Jacek

    2016-10-01

    I consider stochastic variants of a simple reacting sphere (SRS) kinetic model (Xystris and Dahler 1978 J. Chem. Phys. 68 387-401, Qin and Dahler 1995 J. Chem. Phys. 103 725-50, Dahler and Qin 2003 J. Chem. Phys. 118 8396-404) for dense reacting mixtures. In contrast to the line-of-center models of chemical reactive models, in the SRS kinetic model, the microscopic reversibility (detailed balance) can be easily shown to be satisfied, and thus all mathematical aspects of the model can be fully justified. In the SRS model, the molecules behave as if they were single mass points with two internal states. Collisions may alter the internal states of the molecules, and this occurs when the kinetic energy associated with the reactive motion exceeds the activation energy. Reactive and non-reactive collision events are considered to be hard sphere-like. I consider a four component mixture A, B, A *, B *, in which the chemical reactions are of the type A+B\\rightleftharpoons {{A}\\ast}+{{B}\\ast} , with A * and B * being distinct species from A and B. This work extends the joined works with George Stell to the kinetic models of dense inert and reactive mixtures. The idea of introducing smearing-type effect in the collisional process results in a new class of stochastic kinetic models for both inert and reactive mixtures. In this paper the important new mathematical properties of such systems of kinetic equations are proven. The new results for stochastic revised Enskog system for inert mixtures are also provided.

  19. Acceleration of the solar wind in a spherical coordinate kinetic model

    Science.gov (United States)

    Dyadechkin, Sergey; Kallio, Esa; Alho, Markku; Semenov, Vladimir; Erkaev, Nikolay

    2015-04-01

    We have studied the acceleration of the solar wind protons by using a spherical coordinate kinetic hybrid model (HYBs). The model treats ions as particles while electrons form a massless, charge neutralizing fluid. The model includes the gravitation, the electron pressure and the jxB forces. We have studied a magnetized and a non-magnetized solar wind cases and performed simulations for different isothermal electron temperatures by using the same initial Maxwellian velocity distribution function for protons. We show in the presentation of how the bulk velocity, the plasma density, the electric potential and the velocity distribution function of protons depend on the radial distance from the Sun to several Astronomical Units. The derived velocity and density profiles are compared with those of the Parker's solar wind model. Finally, extensions of the model and its applicability for a space weather modelling are discussed.

  20. Strain in the mesoscale kinetic Monte Carlo model for sintering

    DEFF Research Database (Denmark)

    Bjørk, Rasmus; Frandsen, Henrik Lund; Tikare, V.

    2014-01-01

    Shrinkage strains measured from microstructural simulations using the mesoscale kinetic Monte Carlo (kMC) model for solid state sintering are discussed. This model represents the microstructure using digitized discrete sites that are either grain or pore sites. The algorithm used to simulate...

  1. Some models for the adsorption kinetics of pesticides in soil

    NARCIS (Netherlands)

    Leistra, M.; Dekkers, W.A.

    1977-01-01

    Three models describing adsorption‐desorption kinetics of pesticides in soil, that could be incorporated into computer programs on pesticide movement in soil, were discussed, the first model involved single first‐order rate equations for adsorption and desorption. Results from an analytical and a

  2. Simplified kinetic models of methanol oxidation on silver

    DEFF Research Database (Denmark)

    Andreasen, Anders; Lynggaard, Hasse Harloff; Stegelmann, Carsten;

    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...

  3. 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...

  4. 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.

  5. Information cascade, Kirman's ant colony model, and kinetic Ising model

    CERN Document Server

    Hisakado, Masato

    2014-01-01

    In this paper, we discuss a voting model in which voters can obtain information from a finite number of previous voters. There exist three groups of voters: (i) digital herders and independent voters, (ii) analog herders and independent voters, and (iii) tanh-type herders. In our previous paper, we used the mean field approximation for case (i). In that study, if the reference number r is above three, phase transition occurs and the solution converges to one of the equilibria. In contrast, in the current study, the solution oscillates between the two equilibria, that is, good and bad equilibria. In this paper, we show that there is no phase transition when r is finite. If the annealing schedule is adequately slow from finite r to infinite r, the voting rate converges only to the good equilibrium. In case (ii), the state of reference votes is equivalent to that of Kirman's ant colony model, and it follows beta binomial distribution. In case (iii), we show that the model is equivalent to the finite-size kinetic...

  6. Synchronizability Analysis of Harmonious Unification Hybrid Preferential Model

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    The harmonious unification hybrid preferential model uses the dr ratio to adjust the proportion of deterministic preferential attachment and random preferential attachment, enriched the only deterministic preferential network model,

  7. A Detailed Chemical Kinetic Model for TNT

    Energy Technology Data Exchange (ETDEWEB)

    Pitz, W J; Westbrook, C K

    2005-01-13

    A detailed chemical kinetic mechanism for 2,4,6-tri-nitrotoluene (TNT) has been developed to explore problems of explosive performance and soot formation during the destruction of munitions. The TNT mechanism treats only gas-phase reactions. Reactions for the decomposition of TNT and for the consumption of intermediate products formed from TNT are assembled based on information from the literature and on current understanding of aromatic chemistry. Thermodynamic properties of intermediate and radical species are estimated by group additivity. Reaction paths are developed based on similar paths for aromatic hydrocarbons. Reaction-rate constant expressions are estimated from the literature and from analogous reactions where the rate constants are available. The detailed reaction mechanism for TNT is added to existing reaction mechanisms for RDX and for hydrocarbons. Computed results show the effect of oxygen concentration on the amount of soot precursors that are formed in the combustion of RDX and TNT mixtures in N{sub 2}/O{sub 2} mixtures.

  8. Hybrid Information Retrieval Model For Web Images

    CERN Document Server

    Bassil, Youssef

    2012-01-01

    The Bing Bang of the Internet in the early 90's increased dramatically the number of images being distributed and shared over the web. As a result, image information retrieval systems were developed to index and retrieve image files spread over the Internet. Most of these systems are keyword-based which search for images based on their textual metadata; and thus, they are imprecise as it is vague to describe an image with a human language. Besides, there exist the content-based image retrieval systems which search for images based on their visual information. However, content-based type systems are still immature and not that effective as they suffer from low retrieval recall/precision rate. This paper proposes a new hybrid image information retrieval model for indexing and retrieving web images published in HTML documents. The distinguishing mark of the proposed model is that it is based on both graphical content and textual metadata. The graphical content is denoted by color features and color histogram of ...

  9. 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.

  10. CSP-based chemical kinetics mechanisms simplification strategy for non-premixed combustion: An application to hybrid rocket propulsion

    KAUST Repository

    Ciottoli, Pietro P.

    2017-08-14

    A set of simplified chemical kinetics mechanisms for hybrid rocket applications using gaseous oxygen (GOX) and hydroxyl-terminated polybutadiene (HTPB) is proposed. The starting point is a 561-species, 2538-reactions, detailed chemical kinetics mechanism for hydrocarbon combustion. This mechanism is used for predictions of the oxidation of butadiene, the primary HTPB pyrolysis product. A Computational Singular Perturbation (CSP) based simplification strategy for non-premixed combustion is proposed. The simplification algorithm is fed with the steady-solutions of classical flamelet equations, these being representative of the non-premixed nature of the combustion processes characterizing a hybrid rocket combustion chamber. The adopted flamelet steady-state solutions are obtained employing pure butadiene and gaseous oxygen as fuel and oxidizer boundary conditions, respectively, for a range of imposed values of strain rate and background pressure. Three simplified chemical mechanisms, each comprising less than 20 species, are obtained for three different pressure values, 3, 17, and 36 bar, selected in accordance with an experimental test campaign of lab-scale hybrid rocket static firings. Finally, a comprehensive strategy is shown to provide simplified mechanisms capable of reproducing the main flame features in the whole pressure range considered.

  11. 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....

  12. Modelling of data uncertainties on hybrid computers

    Energy Technology Data Exchange (ETDEWEB)

    Schneider, Anke (ed.)

    2016-06-15

    The codes d{sup 3}f and r{sup 3}t are well established for modelling density-driven flow and nuclide transport in the far field of repositories for hazardous material in deep geological formations. They are applicable in porous media as well as in fractured rock or mudstone, for modelling salt- and heat transport as well as a free groundwater surface. Development of the basic framework of d{sup 3}f and r{sup 3}t had begun more than 20 years ago. Since that time significant advancements took place in the requirements for safety assessment as well as for computer hardware development. The period of safety assessment for a repository of high-level radioactive waste was extended to 1 million years, and the complexity of the models is steadily growing. Concurrently, the demands on accuracy increase. Additionally, model and parameter uncertainties become more and more important for an increased understanding of prediction reliability. All this leads to a growing demand for computational power that requires a considerable software speed-up. An effective way to achieve this is the use of modern, hybrid computer architectures which requires basically the set-up of new data structures and a corresponding code revision but offers a potential speed-up by several orders of magnitude. The original codes d{sup 3}f and r{sup 3}t were applications of the software platform UG /BAS 94/ whose development had begun in the early nineteennineties. However, UG had recently been advanced to the C++ based, substantially revised version UG4 /VOG 13/. To benefit also in the future from state-of-the-art numerical algorithms and to use hybrid computer architectures, the codes d{sup 3}f and r{sup 3}t were transferred to this new code platform. Making use of the fact that coupling between different sets of equations is natively supported in UG4, d{sup 3}f and r{sup 3}t were combined to one conjoint code d{sup 3}f++. A direct estimation of uncertainties for complex groundwater flow models with the

  13. Estimating hybrid choice models with the new version of Biogeme

    OpenAIRE

    Bierlaire, Michel

    2010-01-01

    Hybrid choice models integrate many types of discrete choice modeling methods, including latent classes and latent variables, in order to capture concepts such as perceptions, attitudes, preferences, and motivatio (Ben-Akiva et al., 2002). Although they provide an excellent framework to capture complex behavior patterns, their use in applications remains rare in the literature due to the difficulty of estimating the models. In this talk, we provide a short introduction to hybrid choice model...

  14. Plasma interfacial mixing layers: Comparisons of fluid and kinetic models

    Science.gov (United States)

    Vold, Erik; Yin, Lin; Taitano, William; Albright, B. J.; Chacon, Luis; Simakov, Andrei; Molvig, Kim

    2016-10-01

    We examine plasma transport across an initial discontinuity between two species by comparing fluid and kinetic models. The fluid model employs a kinetic theory approximation for plasma transport in the limit of small Knudsen number. The kinetic simulations include explicit particle-in-cell simulations (VPIC) and a new implicit Vlasov-Fokker-Planck code, iFP. The two kinetic methods are shown to be in close agreement for many aspects of the mixing dynamics at early times (to several hundred collision times). The fluid model captures some of the earliest time dynamic behavior seen in the kinetic results, and also generally agrees with iFP at late times when the total pressure gradient relaxes and the species transport is dominated by slow diffusive processes. The results show three distinct phases of the mixing: a pressure discontinuity forms across the initial interface (on times of a few collisions), the pressure perturbations propagate away from the interfacial mixing region (on time scales of an acoustic transit) and at late times the pressure relaxes in the mix region leaving a non-zero center of mass flow velocity. The center of mass velocity associated with the outward propagating pressure waves is required to conserve momentum in the rest frame. Work performed under the auspices of the U.S. DOE by the LANS, LLC, Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396. Funding provided by the Advanced Simulation and Computing (ASC) Program.

  15. Hybrids of Gibbs Point Process Models and Their Implementation

    Directory of Open Access Journals (Sweden)

    Adrian Baddeley

    2013-11-01

    Full Text Available We describe a simple way to construct new statistical models for spatial point pattern data. Taking two or more existing models (finite Gibbs spatial point processes we multiply the probability densities together and renormalise to obtain a new probability density. We call the resulting model a hybrid. We discuss stochastic properties of hybrids, their statistical implications, statistical inference, computational strategies and software implementation in the R package spatstat. Hybrids are particularly useful for constructing models which exhibit interaction at different spatial scales. The methods are demonstrated on a real data set on human social interaction. Software and data are provided.

  16. Design and Implementation of “Many Parallel Task” Hybrid Subsurface Model

    Energy Technology Data Exchange (ETDEWEB)

    Agarwal, Khushbu; Chase, Jared M.; Schuchardt, Karen L.; Scheibe, Timothy D.; Palmer, Bruce J.; Elsethagen, Todd O.

    2011-11-01

    Continuum scale models have been used to study subsurface flow, transport, and reactions for many years. Recently, pore scale models, which operate at scales of individual soil grains, have been developed to more accurately model pore scale phenomena, such as precipitation, that may not be well represented at the continuum scale. However, particle-based models become prohibitively expensive for modeling realistic domains. Instead, we are developing a hybrid model that simulates the full domain at continuum scale and applies the pore model only to areas of high reactivity. The hybrid model uses a dimension reduction approach to formulate the mathematical exchange of information across scales. Since the location, size, and number of pore regions in the model varies, an adaptive Pore Generator is being implemented to define pore regions at each iteration. A fourth code will provide data transformation from the pore scale back to the continuum scale. These components are coupled into a single hybrid model using the SWIFT workflow system. Our hybrid model workflow simulates a kinetic controlled mixing reaction in which multiple pore-scale simulations occur for every continuum scale timestep. Each pore-scale simulation is itself parallel, thus exhibiting multi-level parallelism. Our workflow manages these multiple parallel tasks simultaneously, with the number of tasks changing across iterations. It also supports dynamic allocation of job resources and visualization processing at each iteration. We discuss the design, implementation and challenges associated with building a scalable, Many Parallel Task, hybrid model to run efficiently on thousands to tens of thousands of processors.

  17. Thermodynamic and Kinetic Modeling of Transcriptional Pausing

    National Research Council Canada - National Science Library

    Vasisht R. Tadigotla; Dáibhid Ó. Maoiléidigh; Anirvan M. Sengupta; Vitaly Epshtein; Richard H. Ebright; Evgeny Nudler; Andrei E. Ruckenstein

    2006-01-01

    We present a statistical mechanics approach for the prediction of backtracked pauses in bacterial transcription elongation derived from structural models of the transcription elongation complex (EC...

  18. 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.

  19. 3D Building Model Fitting Using A New Kinetic Framework

    CERN Document Server

    Brédif, Mathieu; Pierrot-Deseilligny, Marc; Maître, Henri

    2008-01-01

    We describe a new approach to fit the polyhedron describing a 3D building model to the point cloud of a Digital Elevation Model (DEM). We introduce a new kinetic framework that hides to its user the combinatorial complexity of determining or maintaining the polyhedron topology, allowing the design of a simple variational optimization. This new kinetic framework allows the manipulation of a bounded polyhedron with simple faces by specifying the target plane equations of each of its faces. It proceeds by evolving continuously from the polyhedron defined by its initial topology and its initial plane equations to a polyhedron that is as topologically close as possible to the initial polyhedron but with the new plane equations. This kinetic framework handles internally the necessary topological changes that may be required to keep the faces simple and the polyhedron bounded. For each intermediate configurations where the polyhedron looses the simplicity of its faces or its boundedness, the simplest topological mod...

  20. A kinetic model of carbon burnout in pulverized coal combustion

    Energy Technology Data Exchange (ETDEWEB)

    Hurt, R.; Jian-Kuan Sun; Lunden, M. [Brown University, Providence, RI (United States). Division of Engineering

    1998-04-01

    The degree of carbon burnout is an important operating characteristic of full-scale suspension-fired coal combustion systems affecting boiler efficiency, electrostatic precipitator operation and the value of fly ash as a saleable product. Prediction of carbon loss requires special char combustion kinetics valid through the very high conversions targeted in industry (typically {gt} 99.5%), and valid for a wide-range of particle temperature histories occurring in full-scale furnaces. The paper presents high-temperature kinetic data for five coal chars in the form of time-resolved burning profiles that include the late stages of combustion. It then describes the development and validation of the Carbon Burnout Kinetic Model (CBK), a coal-general kinetics package that is specifically designed to predict the total extent of carbon burnout and ultimate fly ash carbon content for prescribed temperature/oxygen histories typical of pulverized coal combustion systems. The model combines the single-film treatment of cha oxidation with quantitative descriptions of thermal annealing, statistical kinetics, statistical densities, and ash inhibition in the late stages of combustion. In agreement with experimental observations, the CBK model predicts (1) low reactivities for unburned carbon residues extracted from commercial ash samples, (2) reactivity loss in the late stages of laboratory combustion, (3) the observed sensitivity of char reactivity to high-temperature heat treatment on second and subsecond time scales, and (4) the global reaction inhibition by mineral matter in the late stages of combustion observed in single-particle imaging studies. The model ascribes these various char deactivation phenomena to the combined effects of thermal annealing, ash inhibition, and the preferential consumption of more reactive particles (statistical kinetics), the relative contributions of which vary greatly with combustion conditions. 39 refs., 4 figs., 4 tabs., 1 app.

  1. 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.

  2. A physical model of nicotinic ACh receptor kinetics

    OpenAIRE

    Nurowska, Ewa; Bratiichuk, Mykola; Dworakowska, Beata; Nowak, Roman J.

    2008-01-01

    We present a new approach to nicotinic receptor kinetics and a new model explaining random variabilities in the duration of open events. The model gives new interpretation on brief and long receptor openings and predicts (for two identical binding sites) the presence of three components in the open time distribution: two brief and a long. We also present the physical model of the receptor block. This picture naturally and universally explains receptor desensitization, the phenomenon of centra...

  3. Hybrid nonlinear model of the angular vestibulo-ocular reflex.

    Science.gov (United States)

    Ranjbaran, Mina; Galiana, Henrietta L

    2013-01-01

    A hybrid nonlinear bilateral model for the horizontal angular vestibulo-ocular reflex (AVOR) is presented in this paper. The model relies on known interconnections between saccadic burst circuits in the brainstem and ocular premotor areas in the vestibular nuclei during slow and fast phase intervals. A viable switching strategy for the timing of nystagmus events is proposed. Simulations show that this hybrid model replicates AVOR nystagmus patterns that are observed in experimentally recorded data.

  4. Design, analysis and modeling of a novel hybrid powertrain system based on hybridized automated manual transmission

    Science.gov (United States)

    Wu, Guang; Dong, Zuomin

    2017-09-01

    Hybrid electric vehicles are widely accepted as a promising short to mid-term technical solution due to noticeably improved efficiency and lower emissions at competitive costs. In recent years, various hybrid powertrain systems were proposed and implemented based on different types of conventional transmission. Power-split system, including Toyota Hybrid System and Ford Hybrid System, are well-known examples. However, their relatively low torque capacity, and the drive of alternative and more advanced designs encouraged other innovative hybrid system designs. In this work, a new type of hybrid powertrain system based hybridized automated manual transmission (HAMT) is proposed. By using the concept of torque gap filler (TGF), this new hybrid powertrain type has the potential to overcome issue of torque gap during gearshift. The HAMT design (patent pending) is described in details, from gear layout and design of gear ratios (EV mode and HEV mode) to torque paths at different gears. As an analytical tool, mutli-body model of vehicle equipped with this HAMT was built to analyze powertrain dynamics at various steady and transient modes. A gearshift was decomposed and analyzed based basic modes. Furthermore, a Simulink-SimDriveline hybrid vehicle model was built for the new transmission, driveline and vehicle modular. Control strategy has also been built to harmonically coordinate different powertrain components to realize TGF function. A vehicle launch simulation test has been completed under 30% of accelerator pedal position to reveal details during gearshift. Simulation results showed that this HAMT can eliminate most torque gap that has been persistent issue of traditional AMT, improving both drivability and performance. This work demonstrated a new type of transmission that features high torque capacity, high efficiency and improved drivability.

  5. 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.

  6. A Kinetic Model for Vapor-liquid Flows

    Science.gov (United States)

    2005-07-13

    A Kinetic Model for Vapor-liquid Flows Aldo Frezzotti, Livio Gibelli and Silvia Lorenzani Dipartimento di Matematica del Politecnico di Milano Piazza...ES) Dipartimento di Matematica del Politecnico di Milano Piazza Leonardo da Vinci 32 - 20133 Milano - Italy 8. PERFORMING ORGANIZATION REPORT NUMBER

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

    African Journals Online (AJOL)

    PANCHIGA

    Key words: Exponential feed, growth modeling, Monod kinetic equation, Pichia pastoris, recombinant human ... Author(s) agree that this article remains permanently open access under the terms of the Creative Commons .... Methanol was the only energy and carbon source ..... A potential explanation for the decline in cell.

  8. Commute Maps: Separating Slowly Mixing Molecular Configurations for Kinetic Modeling.

    Science.gov (United States)

    Noé, Frank; Banisch, Ralf; Clementi, Cecilia

    2016-11-08

    Identification of the main reaction coordinates and building of kinetic models of macromolecular systems require a way to measure distances between molecular configurations that can distinguish slowly interconverting states. Here we define the commute distance that can be shown to be closely related to the expected commute time needed to go from one configuration to the other, and back. A practical merit of this quantity is that it can be easily approximated from molecular dynamics data sets when an approximation of the Markov operator eigenfunctions is available, which can be achieved by the variational approach to approximate eigenfunctions of Markov operators, also called variational approach of conformation dynamics (VAC) or the time-lagged independent component analysis (TICA). The VAC or TICA components can be scaled such that a so-called commute map is obtained in which Euclidean distance corresponds to the commute distance, and thus kinetic models such as Markov state models can be computed based on Euclidean operations, such as standard clustering. In addition, the distance metric gives rise to a quantity we call total kinetic content, which is an excellent score to rank input feature sets and kinetic model quality.

  9. Estimation of Kinetic Parameters in an Automotive SCR Catalyst Model

    DEFF Research Database (Denmark)

    Åberg, Andreas; Widd, Anders; Abildskov, Jens;

    2016-01-01

    A challenge during the development of models for simulation of the automotive Selective Catalytic Reduction catalyst is the parameter estimation of the kinetic parameters, which can be time consuming and problematic. The parameter estimation is often carried out on small-scale reactor tests, or p...

  10. Towards cleaner combustion engines through groundbreaking detailed chemical kinetic models.

    Science.gov (United States)

    Battin-Leclerc, Frédérique; Blurock, Edward; Bounaceur, Roda; Fournet, René; Glaude, Pierre-Alexandre; Herbinet, Olivier; Sirjean, Baptiste; Warth, V

    2011-09-01

    In the context of limiting the environmental impact of transportation, this critical review discusses new directions which are being followed in the development of more predictive and more accurate detailed chemical kinetic models for the combustion of fuels. In the first part, the performance of current models, especially in terms of the prediction of pollutant formation, is evaluated. In the next parts, recent methods and ways to improve these models are described. An emphasis is given on the development of detailed models based on elementary reactions, on the production of the related thermochemical and kinetic parameters, and on the experimental techniques available to produce the data necessary to evaluate model predictions under well defined conditions (212 references). This journal is © The Royal Society of Chemistry 2011

  11. Bond graph model-based fault diagnosis of hybrid systems

    CERN Document Server

    Borutzky, Wolfgang

    2015-01-01

    This book presents a bond graph model-based approach to fault diagnosis in mechatronic systems appropriately represented by a hybrid model. The book begins by giving a survey of the fundamentals of fault diagnosis and failure prognosis, then recalls state-of-art developments referring to latest publications, and goes on to discuss various bond graph representations of hybrid system models, equations formulation for switched systems, and simulation of their dynamic behavior. The structured text: • focuses on bond graph model-based fault detection and isolation in hybrid systems; • addresses isolation of multiple parametric faults in hybrid systems; • considers system mode identification; • provides a number of elaborated case studies that consider fault scenarios for switched power electronic systems commonly used in a variety of applications; and • indicates that bond graph modelling can also be used for failure prognosis. In order to facilitate the understanding of fault diagnosis and the presented...

  12. Hybrid (kinetic-fluid) simulation scheme based on method of characteristics

    CERN Document Server

    Javaheri, N; Abbasi, H

    2015-01-01

    Certain features of the method of characteristics are of considerable interest in relation with Vlasov simulation [H. Abbasi {\\it et al}, Phys. Rev. E \\textbf{84}, 036702 (2011)]. A Vlasov simulation scheme of this kind can be recurrence free providing initial phase points in velocity space are set randomly. Naturally, less filtering of fine-structures (arising from grid spacing) is possible as there is now a smaller scale than the grid spacing that is average distance between two phase points. Its interpolation scheme is very simple in form and carried out with less operations. In our previous report, the simplest model (immobile ions) was considered to merely demonstrate the important features. Now, a hybrid model is introduced that solves the coupled Vlasov-Fluid-Poisson system self-consistently. A possible application of the code is the study of ion-acoustic (IA) soliton attributes. To this end, a collisionless plasma with hot electrons and cold positive ions is considered. For electrons, the collisionles...

  13. Second order kinetic Kohn-Sham lattice model

    CERN Document Server

    Solorzano, Sergio; Herrmann, Hans

    2016-01-01

    In this work we introduce a new semi-implicit second order correction scheme to the kinetic Kohn-Sham lattice model. The new approach is validated by performing realistic exchange-correlation energy calculations of atoms and dimers of the first two rows of the periodic table finding good agreement with the expected values. Additionally we simulate the ethane molecule where we recover the bond lengths and compare the results with standard methods. Finally, we discuss the current applicability of pseudopotentials within the lattice kinetic Kohn-Sham approach.

  14. 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.

  15. A hybrid model of a subminiature helicopter in horizontal turn

    Institute of Scientific and Technical Information of China (English)

    Chen Li; Gong Zhenbang; Liu Liang

    2007-01-01

    A hybrid model of a subminiature helicopter in horizontal turn is presented. This model is based on a mechanism model and its compensated neural network (NN). First, the nonlinear dynamics of a subminiature helicopter is established. Through the linearization of the nonlinear dynamics on a trim point, the linear time-invariant mechanism model in horizontal turn is obtained. Then a diagonal recursive neural network is used to compensate the model error between the mechanism model and the nonlinear model, thus the hybrid model of a subminiature helicopter in horizontal turn is achieved. Simulation results show that the hybrid model has higher accuracy than the mechanism model and the obtained compensated-NN has good generalization capability.

  16. Kinetics and modeling of anaerobic digestion process

    DEFF Research Database (Denmark)

    2003-01-01

    Anaerobic digestion modeling started in the early 1970s when the need for design and efficient operation of anaerobic systems became evident. At that time not only was the knowledge about the complex process of anaerobic digestion inadequate but also there were computational limitations. Thus...

  17. Laplace transform in tracer kinetic modeling

    Energy Technology Data Exchange (ETDEWEB)

    Hauser, Eliete B., E-mail: eliete@pucrs.br [Instituto do Cerebro (InsCer/FAMAT/PUC-RS), Porto Alegre, RS, (Brazil). Faculdade de Matematica

    2013-07-01

    The main objective this paper is to quantify the pharmacokinetic processes: absorption, distribution and elimination of radiopharmaceutical(tracer), using Laplace transform method. When the drug is administered intravenously absorption is complete and is available in the bloodstream to be distributed throughout the whole body in all tissues and fluids, and to be eliminated. Mathematical modeling seeks to describe the processes of distribution and elimination through compartments, where distinct pools of tracer (spatial location or chemical state) are assigned to different compartments. A compartment model is described by a system of differential equations, where each equation represents the sum of all the transfer rates to and from a specific compartment. In this work a two-tissue irreversible compartment model is used for description of tracer, [{sup 18}F]2-fluor-2deoxy-D-glucose. In order to determine the parameters of the model, it is necessary to have information about the tracer delivery in the form of an input function representing the time-course of tracer concentration in arterial blood or plasma. We estimate the arterial input function in two stages and apply the Levenberg-Marquardt Method to solve nonlinear regressions. The transport of FDG across de arterial blood is very fast in the first ten minutes and then decreases slowly. We use de Heaviside function to represent this situation and this is the main contribution of this study. We apply the Laplace transform and the analytical solution for two-tissue irreversible compartment model is obtained. The only approach is to determinate de arterial input function. (author)

  18. 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.

  19. Intrinsic Kinetic Modeling of Thermal Dimerization of C5 Fraction

    Institute of Scientific and Technical Information of China (English)

    Guo Liang; Wang Tiefeng; Li Dongfeng; Wang Jinfu

    2016-01-01

    This work aims to investigate the intrinsic kinetics of thermal dimerization of C5 fraction in the reactive distilla-tion process. Experiments are conducted in an 1000-mL stainless steel autoclave under some selected design conditions. By means of the weighted least squares method, the intrinsic kinetics of thermal dimerization of C5 fraction is established, and the corresponding pre-exponential factor as well as the activation energy are determined. For example, the pre-exponential factor A is equal to 4.39×105 and the activation energy Ea is equal to 6.58×104 J/mol for the cyclopentadiene dimerization re-action. The comparison between the experimental and calculated results shows that the kinetics model derived in this work is accurate and reliable, which can be used in the design of reactive distillation columns.

  20. Hybrid Model of Inhomogeneous Solar Wind Plasma Heating by Alfven Wave Spectrum: Parametric Studies

    Science.gov (United States)

    Ofman, L.

    2010-01-01

    Observations of the solar wind plasma at 0.3 AU and beyond show that a turbulent spectrum of magnetic fluctuations is present. Remote sensing observations of the corona indicate that heavy ions are hotter than protons and their temperature is anisotropic (T(sub perpindicular / T(sub parallel) >> 1). We study the heating and the acceleration of multi-ion plasma in the solar wind by a turbulent spectrum of Alfvenic fluctuations using a 2-D hybrid numerical model. In the hybrid model the protons and heavy ions are treated kinetically as particles, while the electrons are included as neutralizing background fluid. This is the first two-dimensional hybrid parametric study of the solar wind plasma that includes an input turbulent wave spectrum guided by observation with inhomogeneous background density. We also investigate the effects of He++ ion beams in the inhomogeneous background plasma density on the heating of the solar wind plasma. The 2-D hybrid model treats parallel and oblique waves, together with cross-field inhomogeneity, self-consistently. We investigate the parametric dependence of the perpendicular heating, and the temperature anisotropy in the H+-He++ solar wind plasma. It was found that the scaling of the magnetic fluctuations power spectrum steepens in the higher-density regions, and the heating is channeled to these regions from the surrounding lower-density plasma due to wave refraction. The model parameters are applicable to the expected solar wind conditions at about 10 solar radii.

  1. Hybrid Model of Inhomogeneous Solar Wind Plasma Heating by Alfven Wave Spectrum: Parametric Studies

    Science.gov (United States)

    Ofman, L.

    2010-01-01

    Observations of the solar wind plasma at 0.3 AU and beyond show that a turbulent spectrum of magnetic fluctuations is present. Remote sensing observations of the corona indicate that heavy ions are hotter than protons and their temperature is anisotropic (T(sub perpindicular / T(sub parallel) >> 1). We study the heating and the acceleration of multi-ion plasma in the solar wind by a turbulent spectrum of Alfvenic fluctuations using a 2-D hybrid numerical model. In the hybrid model the protons and heavy ions are treated kinetically as particles, while the electrons are included as neutralizing background fluid. This is the first two-dimensional hybrid parametric study of the solar wind plasma that includes an input turbulent wave spectrum guided by observation with inhomogeneous background density. We also investigate the effects of He++ ion beams in the inhomogeneous background plasma density on the heating of the solar wind plasma. The 2-D hybrid model treats parallel and oblique waves, together with cross-field inhomogeneity, self-consistently. We investigate the parametric dependence of the perpendicular heating, and the temperature anisotropy in the H+-He++ solar wind plasma. It was found that the scaling of the magnetic fluctuations power spectrum steepens in the higher-density regions, and the heating is channeled to these regions from the surrounding lower-density plasma due to wave refraction. The model parameters are applicable to the expected solar wind conditions at about 10 solar radii.

  2. Kinetics of Model Reactions for Interfacial Polymerization

    Directory of Open Access Journals (Sweden)

    Henry Hall

    2012-02-01

    Full Text Available To model the rates of interfacial polycondensations, the rates of reaction of benzoyl chloride and methyl chloroformate with various aliphatic monoamines in acetonitrile were determined at 25 °C. Buffering with picric acid slowed these extremely fast reactions so the rate constants could be determined from the rate of disappearance of picrate ion. The rates of the amine reactions correlated linearly with their Swain-Scott nucleophilicities.

  3. Thermodynamic and kinetic modeling of transcriptional pausing

    OpenAIRE

    Tadigotla, Vasisht R.; Maoiléidigh, Dáibhid Ó; Sengupta, Anirvan M.; Epshtein, Vitaly; Ebright, Richard H.; Nudler, Evgeny; Ruckenstein, Andrei E.

    2006-01-01

    We present a statistical mechanics approach for the prediction of backtracked pauses in bacterial transcription elongation derived from structural models of the transcription elongation complex (EC). Our algorithm is based on the thermodynamic stability of the EC along the DNA template calculated from the sequence-dependent free energy of DNA–DNA, DNA–RNA, and RNA–RNA base pairing associated with (i) the translocational and size fluctuations of the transcription bubble; (ii) changes in the as...

  4. Homogeneous gas phase models of relaxation kinetics in neon afterglow

    Directory of Open Access Journals (Sweden)

    Marković Vidosav Lj.

    2007-01-01

    Full Text Available The homogeneous gas phase models of relaxation kinetics (application of the gas phase effective coefficients to represent surface losses are applied for the study of charged and neutral active particles decay in neon afterglow. The experimental data obtained by the breakdown time delay measurements as a function of the relaxation time td (τ (memory curve is modeled in early, as well as in late afterglow. The number density decay of metastable states can explain neither the early, nor the late afterglow kinetics (memory effect, because their effective lifetimes are of the order of milliseconds and are determined by numerous collision quenching processes. The afterglow kinetics up to hundreds of milliseconds is dominated by the decay of molecular neon Ne2 + and nitrogen ions N2 + (present as impurities and the approximate value of N2 + ambipolar diffusion coefficient is determined. After the charged particle decay, the secondary emitted electrons from the surface catalyzed excitation of nitrogen atoms on the cathode determine the breakdown time delay down to the cosmic rays and natural radioactivity level. Due to the neglecting of number density spatial profiles, the homogeneous gas phase models give only the approximate values of the corresponding coefficients, but reproduce correctly other characteristics of afterglow kinetics from simple fits to the experimental data.

  5. Enzymatic hydrolysis of protein:mechanism and kinetic model

    Institute of Scientific and Technical Information of China (English)

    Qi Wei; He Zhimin

    2006-01-01

    The bioreaction mechanism and kinetic behavior of protein enzymatic hydrolysis for preparing active peptides were investigated to model and characterize the enzymatic hydrolysis curves.Taking into account single-substrate hydrolysis,enzyme inactivation and substrate or product inhibition,the reaction mechanism could be deduced from a series of experimental results carried out in a stirred tank reactor at different substrate concentrations,enzyme concentrations and temperatures based on M-M equation.An exponential equation dh/dt = aexp(-bh) was also established,where parameters a and b have different expressions according to different reaction mechanisms,and different values for different reaction systems.For BSA-trypsin model system,the regressive results agree with the experimental data,i.e.the average relative error was only 4.73%,and the reaction constants were determined as Km = 0.0748 g/L,Ks = 7.961 g/L,kd = 9.358/min,k2 =38.439/min,Ea= 64.826 kJ/mol,Ed= 80.031 kJ/mol in accordance with the proposed kinetic mode.The whole set of exponential kinetic equations can be used to model the bioreaction process of protein enzymatic hydrolysis,to calculate the thermodynamic and kinetic constants,and to optimize the operating parameters for bioreactor design.

  6. Vlasov models for kinetic Weibel-type instabilities

    Science.gov (United States)

    Ghizzo, A.; Sarrat, M.; Del Sarto, D.

    2017-02-01

    The Weibel instability, driven by a temperature anisotropy, is investigated within different kinetic descriptions based on the semi-Lagrangian full kinetic and relativistic Vlasov-Maxwell model, on the multi-stream approach, which is based on a Hamiltonian reduction technique, and finally, with the full pressure tensor fluid-type description. Dispersion relations of the Weibel instability are derived using the three different models. A qualitatively different regime is observed in Vlasov numerical experiments depending on the excitation of a longitudinal plasma electric field driven initially by the combined action of the stream symmetry breaking and weak relativistic effects, in contrast with the existing theories of the Weibel instability based on their purely transverse characters. The multi-stream model offers an alternate way to simulate easily the coupling with the longitudinal electric field and particularly the nonlinear regime of saturation, making numerical experiments more tractable, when only a few moments of the distribution are considered. Thus a numerical comparison between the reduced Hamiltonian model (the multi-stream model) and full kinetic (relativistic) Vlasov simulations has been investigated in that regime. Although nonlinear simulations of the fluid model, including the dynamics of the pressure tensor, have not been carried out here, the model is strongly relevant even in the three-dimensional case.

  7. 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.

  8. Hybrid Modelling of Individual Movement and Collective Behaviour

    KAUST Repository

    Franz, Benjamin

    2013-01-01

    Mathematical models of dispersal in biological systems are often written in terms of partial differential equations (PDEs) which describe the time evolution of population-level variables (concentrations, densities). A more detailed modelling approach is given by individual-based (agent-based) models which describe the behaviour of each organism. In recent years, an intermediate modelling methodology - hybrid modelling - has been applied to a number of biological systems. These hybrid models couple an individual-based description of cells/animals with a PDE-model of their environment. In this chapter, we overview hybrid models in the literature with the focus on the mathematical challenges of this modelling approach. The detailed analysis is presented using the example of chemotaxis, where cells move according to extracellular chemicals that can be altered by the cells themselves. In this case, individual-based models of cells are coupled with PDEs for extracellular chemical signals. Travelling waves in these hybrid models are investigated. In particular, we show that in contrary to the PDEs, hybrid chemotaxis models only develop a transient travelling wave. © 2013 Springer-Verlag Berlin Heidelberg.

  9. Modeling Kinetics of Distortion in Porous Bi-layered Structures

    DEFF Research Database (Denmark)

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

    2013-01-01

    Shape distortions during constrained sintering experiment of bi-layer porous and dense cerium gadolinium oxide (CGO) structures have been modeled. Technologies like solid oxide fuel cells require co-firing thin layers with different green densities, which often exhibit differential shrinkage...... 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...

  10. Chemistry Resolved Kinetic Flow Modeling of TATB Based Explosives

    Energy Technology Data Exchange (ETDEWEB)

    Vitello, P A; Fried, L E; Howard, W M; Levesque, G; Souers, P C

    2011-07-21

    Detonation waves in insensitive, TATB based explosives are believed to have multi-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. They use the thermo-chemical code CHEETAH linked to an ALE hydrodynamics code to model detonations. They term their model chemistry resolved kinetic flow as CHEETAH tracks the time dependent concentrations of individual species in the detonation wave and calculates EOS values based on the concentrations. A HE-validation suite of model simulations compared to experiments at ambient, hot, and cold temperatures has been developed. They present here a new rate model and comparison with experimental data.

  11. 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...... as the fate of HOCO, determines the oxidation rate of formic acid. At lower temperatures HO2, formed from HOCO + O2, is an important chain carrier and modeling predictions become sensitive to the HOCHO + HO2 reaction. © 2014 The Combustion Institute....... on calculations with the kinetic model. Formic acid is consumed mainly by reaction with OH, yielding OCHO, which dissociates rapidly to CO2 + H, and HOCO, which may dissociate to CO + OH or CO2 + H, or react with H, OH, or O2 to form more stable products. The branching fraction of the HOCHO + OH reaction, as well...

  12. Kinetic model for the pathogenesis of radiation lung damage

    Energy Technology Data Exchange (ETDEWEB)

    Collis, C.H. (Institute of Cancer Research, Sutton (UK). Surrey Branch)

    1982-09-01

    The development of radiation-induced lung damage can be explained by a kinetic model, based on the assumption that this damage becomes manifest only when a critical proportion (K) of essential cells have ceased to function, and that the rate of loss of these cells following irradiation is linear and dose-dependent. The kinetic model relates the surviving fraction to the time to manifestation of radiation-induced lung damage and to constants, K and the cell cycle time, T. Predictions made from the model about the nature of the response to irradiation are, for the most part, fulfilled. The model can also be used to interpret the response to combined treatment with irradiation and cytotoxic drugs, including the much earlier manifestation of lung damage sometimes seen with such treatment.

  13. Study on Kinetics for Desulfurization of Model Diesel

    Institute of Scientific and Technical Information of China (English)

    Qian Jianhua; Zhou Yuenan; Liu Lin; Wang Yue; Xing Jinjuan; Lü Hong

    2009-01-01

    In this study, by means of the experiments for desulfurization of model diesel through oxi-dative extraction, the changes associated with the rate of desulfurization of diesel and the mechanism for oxidation of sulfides in diesel were explored. Through studying the mechanism for oxidation of sulfides and the principle of solvent extraction, the kinetic equation of desulfurization via oxidative extraction were determined. By means of the evaluation of model parameters and curve fitting, the reaction order between organic sulfide and sulfone, the intrinsic oxidation rate constant of organic sulfide and sulfone, and the equilibrium constant between suifone in model diesel and extractive sol-vent were determined. The experimental values of the desulfurization rate and the theoretical values of the corresponding model equation had closely demonstrated that the desulfurization reaction rate had high accuracy. And the reaction kinetics could provide an important basis for diesel desulfurization process in the future.

  14. Cleaner combustion developing detailed chemical kinetic models

    CERN Document Server

    Battin-Leclerc, Frédérique; Blurock, Edward

    2013-01-01

    This overview compiles the on-going research in Europe to enlarge and deepen the understanding of the reaction mechanisms and pathways associated with the combustion of an increased range of fuels. Focus is given to the formation of a large number of hazardous minor pollutants and the inability of current combustion models to predict the  formation of minor products such as alkenes, dienes, aromatics, aldehydes and soot nano-particles which have a deleterious impact on both the environment and on human health. Cleaner Combustion describes, at a fundamental level, the reactive chemistry of min

  15. Hybrid ODE/SSA methods and the cell cycle model

    Science.gov (United States)

    Wang, S.; Chen, M.; Cao, Y.

    2017-07-01

    Stochastic effect in cellular systems has been an important topic in systems biology. Stochastic modeling and simulation methods are important tools to study stochastic effect. Given the low efficiency of stochastic simulation algorithms, the hybrid method, which combines an ordinary differential equation (ODE) system with a stochastic chemically reacting system, shows its unique advantages in the modeling and simulation of biochemical systems. The efficiency of hybrid method is usually limited by reactions in the stochastic subsystem, which are modeled and simulated using Gillespie's framework and frequently interrupt the integration of the ODE subsystem. In this paper we develop an efficient implementation approach for the hybrid method coupled with traditional ODE solvers. We also compare the efficiency of hybrid methods with three widely used ODE solvers RADAU5, DASSL, and DLSODAR. Numerical experiments with three biochemical models are presented. A detailed discussion is presented for the performances of three ODE solvers.

  16. A Structural Model Decomposition Framework for Hybrid Systems Diagnosis

    Science.gov (United States)

    Daigle, Matthew; Bregon, Anibal; Roychoudhury, Indranil

    2015-01-01

    Nowadays, a large number of practical systems in aerospace and industrial environments are best represented as hybrid systems that consist of discrete modes of behavior, each defined by a set of continuous dynamics. These hybrid dynamics make the on-line fault diagnosis task very challenging. In this work, we present a new modeling and diagnosis framework for hybrid systems. Models are composed from sets of user-defined components using a compositional modeling approach. Submodels for residual generation are then generated for a given mode, and reconfigured efficiently when the mode changes. Efficient reconfiguration is established by exploiting causality information within the hybrid system models. The submodels can then be used for fault diagnosis based on residual generation and analysis. We demonstrate the efficient causality reassignment, submodel reconfiguration, and residual generation for fault diagnosis using an electrical circuit case study.

  17. Hybrid Computational Model for High-Altitude Aeroassist Vehicles Project

    Data.gov (United States)

    National Aeronautics and Space Administration — A hybrid continuum/noncontinuum computational model will be developed for analyzing the aerodynamics and heating on aeroassist vehicles. Unique features of this...

  18. Nuclear Hybrid Energy System Modeling: RELAP5 Dynamic Coupling Capabilities

    Energy Technology Data Exchange (ETDEWEB)

    Piyush Sabharwall; Nolan Anderson; Haihua Zhao; Shannon Bragg-Sitton; George Mesina

    2012-09-01

    The nuclear hybrid energy systems (NHES) research team is currently developing a dynamic simulation of an integrated hybrid energy system. A detailed simulation of proposed NHES architectures will allow initial computational demonstration of a tightly coupled NHES to identify key reactor subsystem requirements, identify candidate reactor technologies for a hybrid system, and identify key challenges to operation of the coupled system. This work will provide a baseline for later coupling of design-specific reactor models through industry collaboration. The modeling capability addressed in this report focuses on the reactor subsystem simulation.

  19. Kinetic modelling of molecular hydrogen transport in microporous carbon materials.

    Science.gov (United States)

    Hankel, Marlies; Zhang, Hong; Nguyen, Thanh X; Bhatia, Suresh K; Gray, Stephen K; Smith, Sean C

    2011-05-07

    The proposal of kinetic molecular sieving of hydrogen isotopes is explored by employing statistical rate theory methods to describe the kinetics of molecular hydrogen transport in model microporous carbon structures. A Lennard-Jones atom-atom interaction potential is utilized for the description of the interactions between H(2)/D(2) and the carbon framework, while the requisite partition functions describing the thermal flux of molecules through the transition state are calculated quantum mechanically in view of the low temperatures involved in the proposed kinetic molecular sieving application. Predicted kinetic isotope effects for initial passage from the gas phase into the first pore mouth are consistent with expectations from previous modeling studies, namely, that at sufficiently low temperatures and for sufficiently narrow pore mouths D(2) transport is dramatically favored over H(2). However, in contrast to expectations from previous modeling, the absence of any potential barrier along the minimum energy pathway from the gas phase into the first pore mouth yields a negative temperature dependence in the predicted absolute rate coefficients-implying a negative activation energy. In pursuit of the effective activation barrier, we find that the minimum potential in the cavity is significantly higher than in the pore mouth for nanotube-shaped models, throwing into question the common assumption that passage through the pore mouths should be the rate-determining step. Our results suggest a new mechanism that, depending on the size and shape of the cavity, the thermal activation barrier may lie in the cavity rather than at the pore mouth. As a consequence, design strategies for achieving quantum-mediated kinetic molecular sieving of H(2)/D(2) in a microporous membrane will need, at the very least, to take careful account of cavity shape and size in addition to pore-mouth size in order to ensure that the selective step, namely passage through the pore mouth, is also

  20. Agent dynamics in kinetic models of wealth exchange

    CERN Document Server

    Chatterjee, Arnab

    2010-01-01

    We study the dynamics of individual agents in some kinetic models of wealth exchange, particularly, the models with savings. For the model with uniform savings, agents perform simple random walks in the `"wealth space". On the other hand, we observe ballistic diffusion in the model with distributed savings. There is an associated skewness in the gain-loss distribution which explains the steady state behavior in such models. We find that in general an agent gains while interacting with an agent with a larger saving propensity.

  1. Extraction of lycopene from tomato processing waste: kinetics and modelling.

    Science.gov (United States)

    Poojary, Mahesha M; Passamonti, Paolo

    2015-04-15

    Lycopene, a nutraceutical compound, was extracted from tomato processing waste, an abundantly available food industry by-product in Italy. The extraction kinetics was mathematically described using the first order kinetic model, the mass transfer model and Peleg's model to understand the physicochemical behaviour of the extraction. Samples were extracted using acetone/n-hexane mixtures at different ratios (1:3, 2:2 and 3:1, v/v) and at different temperatures (30, 40 and 50 °C) and simultaneously analysed using UV-VIS spectrophotometry. The lycopene yield was in the range 3.47-4.03 mg/100g, which corresponds to a percentage recovery of 65.22-75.75. All kinetic models gave a good fit to the experimental data, but the best one was Peleg's model, having the highest RAdj(2) and the lowest RMSE, MBE and χ(2) values. All the models confirmed that a temperature of 30 °C and solvent mixture of acetone/n-hexane 1:3 (v/v) provided optimal conditions for extraction of lycopene.

  2. Construction of reduced transport model by gyro-kinetic simulation with kinetic electrons in helical plasmas

    Science.gov (United States)

    Toda, S.; Nakata, M.; Nunami, M.; Ishizawa, A.; Watanabe, T.-H.; Sugama, H.

    2016-10-01

    A reduced model of the turbulent ion heat diffusivity is proposed by the gyrokinetic simulation code (GKV-X) with the adiabatic electrons for the high-Ti Large Helical Device discharge. The plasma parameter region of the short poloidal wavelength is studied, where the ion temperature gradient mode becomes unstable. The ion heat diffusivity by the nonlinear simulation with the kinetic electrons is found to be several times larger than the simulation results using the adiabatic electrons in the radial region 0.46 ion energy flux. The model of the turbulent diffusivity is derived as the function of the squared electrostatic potential fluctuation and the squared zonal flow potential. Next, the squared electrostatic potential fluctuation is approximated with the mixing length estimate. The squared zonal flow potential fluctuation is shown as the linear zonal flow response function. The reduced model of the turbulent diffusivity is derived as the function of the physical parameters by the linear GKV-X simulation with the kinetic electrons. This reduced model is applied to the transport code with the same procedure as.

  3. DEVELOPMENT OF A HYBRID MODEL FOR THREE-DIMENSIONAL GIS

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    This paper presents a hybrid model for three-dimensional Geographical Information Systems which is an integration of surface- and volume-based models. The Triangulat ed Irregular Network (TIN) and octree models are integrated in this hybrid model. The TIN model works as a surface-based model which mainly serves for surface presentation and visualization. On the other hand, the octree encoding supports volumetric analysis. The designed data structure brings a major advantage in the three-dimensional selective retrieval. This technique increases the efficiency of three-dimensional data operation.

  4. A hybrid Scatter/Transform cloaking model

    Directory of Open Access Journals (Sweden)

    Gad Licht

    2015-01-01

    Full Text Available A new Scatter/Transform cloak is developed that combines the light bending of refraction characteristic of a Transform cloak with the scatter cancellation characteristic of a Scatter cloak. The hybrid cloak incorporates both Transform’s variable index of refraction with modified linear intrusions to maximize the Scatter cloak effect. Scatter/Transform improved the scattering cross-section of cloaking in a 2-dimensional space to 51.7% compared to only 39.6% or 45.1% respectively with either Scatter or Transform alone. Metamaterials developed with characteristics based on the new ST hybrid cloak will exhibit superior cloaking capabilities.

  5. Kinetic Model of Biodiesel Processing Using Ultrasound

    Directory of Open Access Journals (Sweden)

    Bambang Susilo

    2009-04-01

    Full Text Available Ultrasound is predicted to be able to accelerate the chemical reaction, to increase the conversion of plant oil into biodiesel, and to decrease the need of catalyst and energy input. The application of ultrasound for processing of biodiesel and the mathematical model were conducted in this research. The result of the experiments showed that the ultrasound increased reaction rate and the conversion of palm oil into biodiesel up to 100%. It was better than the process with mechanical stirrer that the conversion was just 96%. The duration to complete the process using ultrasound was 1 minute. It was 30 to 120 times faster than that with mechanical stirrer. Ultrasound transforms mechanical energy into inner energy of the fluids and causes an increasing of temperature. Simultaneously, natural mixing process undergo because of acoustic circulation. Simulation with experiment data showed that the acceleration of transesterification with ultrasound was affected not only by natural mixing and increasing temperature. The cavitation, surface tension of micro bubble, and hot spot accelerate chemical reaction. In fact, transesterification of palm oil with ultrasound still needs catalyst. It needs only about 20% of catalyst compared to the process with mechanical stirrer.

  6. The development of a mathematical model of a hybrid airship

    Science.gov (United States)

    Abdul Ghaffar, Alia Farhana

    The mathematical model of a winged hybrid airship is developed for the analysis of its dynamic stability characteristics. A full nonlinear equation of motion that describes the dynamics of the hybrid airship is determined and for completeness, some of the components in the equations are estimated using the appropriate methods that has been established and used in the past. Adequate assumptions are made in order to apply any relevant computation and estimation methods. While this hybrid airship design is unique, its modeling and stability analysis were done according to the typical procedure of conventional airships and aircrafts. All computations pertaining to the hybrid airship's equation of motion are carried out and any issues related to the integration of the wing to the conventional airship design are discussed in this thesis. The design of the hybrid airship is also slightly modified to suit the demanding requirement of a complete and feasible mathematical model. Then, linearization is performed under a chosen trim condition, and eigenvalue analysis is carried out to determine the general dynamic stability characteristics of the winged hybrid airship. The result shows that the winged hybrid airship possesses dynamic instability in longitudinal pitch motion and lateral-directional slow roll motion. This is due to the strong coupling between the aerostatic lift from the buoyant gas and aerodynamic lift from the wing.

  7. Kinetic model of induced codeposition of Ni-Mo alloys

    Institute of Scientific and Technical Information of China (English)

    ZENG, Yue; MA, Ming; XIAO, Xiao-Ming; LI, Ze-Lin; LIAN, Shi-Xun; ZHOU, Shao-Min

    2000-01-01

    The kinetic model of induced codeposition of nickel-molybdenum alloys from ammoniun citrate solution was studied on rotating disk electrodes to predict the behavior of the electrodeposition. Ihe molybdate (MoO42-) could be firstly electrochemically reduced to MoO2, and subsequently undergoes a chemical reduction with atomic hydrogen previously adsorbed on the inducing metal nickel to form molybdenum in alloys.The kinetic equations were derived, and the kinetic parameters were obtained from a comparison of experimental results and the kinetic equations. The electrochemical rate constants for discharge of nickel, molybdenum and water could been expressed as k1 ( E ) = 1. 23 × 10-9 CNexp( - 0. 198FE/ RT )mol/(dm2. s), k2 (E) = 3.28 × 10-10 CMoexp ( - 0.208FE/RT) mol/(dm2·s) and k3(E) = 1.27 × 10-6exp( - 0.062FE/RT) mol/(dm2 ·s), where CN and CMo are the concentrations of the nickel ion and molybdate, respectively, and E is the applied potential vs, saturated calornel electrode (SCE).The codeposition process could be well simulated by this model.

  8. Hybridization kinetics analysis of an oligonucleotide microarray for microRNA detection

    Institute of Scientific and Technical Information of China (English)

    Botao Zhao; Shuo Ding; Wei Li; Youxin Jin

    2011-01-01

    MicroRNA (miRNA) microarrays have been successfully used for profiling miRNA expression in many physiological processes such as development, differentiation, oncogenesis,and other disease processes. Detecting miRNA by miRNA microarray is actually based on nucleic acid hybridization between target molecules and their corresponding complementary probes. Due to the small size and high degree of similarity among miRNA sequences, the hybridization condition must be carefully optimized to get specific and reliable signals. Previously, we reported a microarray platform to detect miRNA expression. In this study, we evaluated the sensitivity and specificity of our microarray platform. After systematic analysis, we determined an optimized hybridization condition with high sensitivity and specificity for miRNA detection. Our results would be helpful for other hybridization-based miRNA detection methods, such as northern blot and nuclease protection assay.

  9. Exploratory Topology Modelling of Form-Active Hybrid Structures

    DEFF Research Database (Denmark)

    Holden Deleuran, Anders; Pauly, Mark; Tamke, Martin;

    2016-01-01

    The development of novel form-active hybrid structures (FAHS) is impeded by a lack of modelling tools that allow for exploratory topology modelling of shaped assemblies. We present a flexible and real-time computational design modelling pipeline developed for the exploratory modelling of FAHS tha...

  10. Kinetic model of the Buyers’ market

    Science.gov (United States)

    Zhykharsky, Alexander V.

    2013-09-01

    In this work the following results are received. The closed mathematical apparatus describing the process of interaction of the Buyers’ market with retail Shop is created. The “statistical analogy” between the vacuum electrostatic diode and the Buyers’ market co-operating with retail Shop is considered. On the basis of the spent analysis the closed mathematical apparatus describing process of interaction of the Buyers’ market with retail Shop is created. The analytical expressions connecting a stream of Buyers, come to Shop, and a stream of the gain of Shop, with parameters of the Buyers’ market are received. For check of adequacy of the received model it is solved of some real “market” problems. On the basis of the spent researches principles of construction of Information-analytical Systems of new type which provide direct measurements of parameters of the Buyers’ market are developed. Actually these Systems are devices for measurement of parameters of this market. In this work it is shown that by means of the device developed for measurement of parameters of the Buyers’ market, creation of a new science-“demandodynamics” the Buyers’ market, is possible. Here the term “demandodynamics the Buyers’ market” is accepted by analogy to the term “thermodynamics” in physics. (In this work it is shown that for the Buyers’ market concept “demand” is similar to concept “temperature” in physics.) The construction methodology “demandodynamics” the Buyers’ market is defined and is shown that within the limits of this science working out of a technique of a direct control by a condition of the Buyers’ market is possible.

  11. 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.

  12. 5-Lump kinetic model for gas oil catalytic cracking

    Energy Technology Data Exchange (ETDEWEB)

    Ancheyta-Juarez, Jorge; Aguilar-Rodriguez, Enrique [Instituto Mexicano del Petroleo, Eje Central Lazaro Cardenas 152, Mexico 07730 DF (Mexico); Lopez-Isunza, Felipe [Universidad Autonoma Metropolitana-Iztapalapa, Mexico 09340 DF (Mexico)

    1999-02-22

    A new 5-lump kinetic model is proposed to describe the gas oil catalytic cracking (FCC) process. The model contains eight kinetic constants, including one for catalyst deactivation, taking into account LPG (combined C{sub 3}-C{sub 4}), dry gas (C{sub 2} and lighter) and coke yields separately from other lumps (unconverted gas oil and gasoline). Apparent activation energies were determined from experiments obtained in a microactivity reactor (MAT) at temperatures: 480C, 500C and 520C; for a catalyst-to-oil ratio of 5 using vacuum gas oil and equilibrium catalyst, both recovered from an industrial FCC unit. Product yields predicted by this model show good agreement with experimental data

  13. Pre-reheating magnetogenesis in the kinetic coupling model

    Science.gov (United States)

    Fujita, Tomohiro; Namba, Ryo

    2016-08-01

    Recent blazar observations provide growing evidence for the presence of magnetic fields in the extragalactic regions. While natural speculation is to associate the production with inflationary physics, it is known that magnetogenesis solely from inflation is quite challenging. We therefore study a model in which a noninflaton field χ coupled to the electromagnetic field through its kinetic term, -I2(χ )F2/4 , continues to move after inflation until the completion of reheating. This leads to a postinflationary amplification of the electromagnetic field. We compute all the relevant contributions to the curvature perturbation, including gravitational interactions, and impose the constraints from the CMB scalar fluctuations on the strength of magnetic fields. We, for the first time, explicitly verify both the backreaction and CMB constraints in a simple yet successful magnetogenesis scenario without invoking a dedicated low-scale inflationary model in the weak-coupling regime of the kinetic coupling model.

  14. Modelling of an ASR countercurrent pyrolysis reactor with nonlinear kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Chiarioni, A.; Reverberi, A.P.; Dovi, V.G. [Universita degli Studi di Genova (Italy). Dipartimento di Ingegneria Chimica e di Processo ' G.B. Bonino' ; El-Shaarawi, A.H. [National Water Research Institute, Burlington, Ont. (Canada)

    2003-10-01

    The main objective of this work is focused on the modelling of a steady-state reactor where an automotive shredder residue (ASR) is subject to pyrolysis. The gas and solid temperature inside the reactor and the relevant density profiles of both phases are simulated for fixed values of the geometry of the apparatus and a lumped kinetic model is adopted to take into account the high heterogeneity of the ASR material. The key elements for the simulation are the inlet solid temperature and the outlet gas temperature. The problem is modelled by a system of first-order boundary-value ordinary differential equations and it is solved by means of a relaxation technique owing to the nonlinearities contained in the chemical kinetic expression. (author)

  15. 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.

  16. Kinetic modeling of the Townsend breakdown in argon

    Energy Technology Data Exchange (ETDEWEB)

    Macheret, S. O.; Shneider, M. N. [Department of Mechanical and Aerospace Engineering, Princeton University, D-414 Engineering Quadrangle, Princeton, New Jersey 08544 (United States)

    2013-10-15

    Kinetic modeling of the Townsend breakdown in argon was performed in the “forward-back” approximation. The kinetic model was found to adequately describe the left branch of the Paschen curve, and the important role of ionization by fast ions and atoms near the cathode, as well as the increase in secondary emission coefficient in strong electric fields described in the literature, was confirmed. The modeling also showed that the electron energy distribution function develops a beam of high-energy electrons and that the runaway effect, i.e., the monotonic increase of the mean electron energy with the distance from the cathode, occurs at the left branch of the Paschen curve.

  17. Stochastic effects in a discretized kinetic model of economic exchange

    Science.gov (United States)

    Bertotti, M. L.; Chattopadhyay, A. K.; Modanese, G.

    2017-04-01

    Linear stochastic models and discretized kinetic theory are two complementary analytical techniques used for the investigation of complex systems of economic interactions. The former employ Langevin equations, with an emphasis on stock trade; the latter is based on systems of ordinary differential equations and is better suited for the description of binary interactions, taxation and welfare redistribution. We propose a new framework which establishes a connection between the two approaches by introducing random fluctuations into the kinetic model based on Langevin and Fokker-Planck formalisms. Numerical simulations of the resulting model indicate positive correlations between the Gini index and the total wealth, that suggest a growing inequality with increasing income. Further analysis shows, in the presence of a conserved total wealth, a simultaneous decrease in inequality as social mobility increases, in conformity with economic data.

  18. A New Efficient Hybrid Intelligent Model for Biodegradation Process of DMP with Fuzzy Wavelet Neural Networks

    Science.gov (United States)

    Huang, Mingzhi; Zhang, Tao; Ruan, Jujun; Chen, Xiaohong

    2017-01-01

    A new efficient hybrid intelligent approach based on fuzzy wavelet neural network (FWNN) was proposed for effectively modeling and simulating biodegradation process of Dimethyl phthalate (DMP) in an anaerobic/anoxic/oxic (AAO) wastewater treatment process. With the self learning and memory abilities of neural networks (NN), handling uncertainty capacity of fuzzy logic (FL), analyzing local details superiority of wavelet transform (WT) and global search of genetic algorithm (GA), the proposed hybrid intelligent model can extract the dynamic behavior and complex interrelationships from various water quality variables. For finding the optimal values for parameters of the proposed FWNN, a hybrid learning algorithm integrating an improved genetic optimization and gradient descent algorithm is employed. The results show, compared with NN model (optimized by GA) and kinetic model, the proposed FWNN model have the quicker convergence speed, the higher prediction performance, and smaller RMSE (0.080), MSE (0.0064), MAPE (1.8158) and higher R2 (0.9851) values. which illustrates FWNN model simulates effluent DMP more accurately than the mechanism model.

  19. A New Efficient Hybrid Intelligent Model for Biodegradation Process of DMP with Fuzzy Wavelet Neural Networks

    Science.gov (United States)

    Huang, Mingzhi; Zhang, Tao; Ruan, Jujun; Chen, Xiaohong

    2017-01-01

    A new efficient hybrid intelligent approach based on fuzzy wavelet neural network (FWNN) was proposed for effectively modeling and simulating biodegradation process of Dimethyl phthalate (DMP) in an anaerobic/anoxic/oxic (AAO) wastewater treatment process. With the self learning and memory abilities of neural networks (NN), handling uncertainty capacity of fuzzy logic (FL), analyzing local details superiority of wavelet transform (WT) and global search of genetic algorithm (GA), the proposed hybrid intelligent model can extract the dynamic behavior and complex interrelationships from various water quality variables. For finding the optimal values for parameters of the proposed FWNN, a hybrid learning algorithm integrating an improved genetic optimization and gradient descent algorithm is employed. The results show, compared with NN model (optimized by GA) and kinetic model, the proposed FWNN model have the quicker convergence speed, the higher prediction performance, and smaller RMSE (0.080), MSE (0.0064), MAPE (1.8158) and higher R2 (0.9851) values. which illustrates FWNN model simulates effluent DMP more accurately than the mechanism model. PMID:28120889

  20. Kinetic modelling of enzyme inactivation Kinetics of heat inactivation of the extracellular proteinase from Pseudomonas fluorescens 22F.

    NARCIS (Netherlands)

    Schokker, E.P.

    1997-01-01

    The kinetics of heat inactivation of the extracellular proteinase from Pseudomonas fluorescens 22F was studied. It was established, by making use of kinetic modelling, that heat inactivation in the temperature range 35 - 70 °C was most likely caused by intermolecular autoproteolysis, where unfolded

  1. Data assimilation using a hybrid ice flow model

    Directory of Open Access Journals (Sweden)

    D. N. Goldberg

    2010-10-01

    Full Text Available Hybrid models, or depth-integrated flow models that include the effect of both longitudinal stresses and vertical shearing, are becoming more prevalent in dynamical ice modeling. Under a wide range of conditions they closely approximate the well-known First Order stress balance, yet are of computationally lower dimension, and thus require less intensive resources. Concomitant with the development and use of these models is the need to perform inversions of observed data. Here, an inverse control method is extended to use a hybrid flow model as a forward model. We derive an adjoint of a hybrid model and use it for inversion of ice-stream basal traction from observed surface velocities. A novel aspect of the adjoint derivation is a retention of non-linearities in Glen's flow law. Experiments show that including those nonlinearities is advantageous in minimization of the cost function, yielding a more efficient inversion procedure.

  2. Ordering kinetics in model systems with inhibited interfacial adsorption

    DEFF Research Database (Denmark)

    Willart, J.-F.; Mouritsen, Ole G.; Naudts, J.

    1992-01-01

    The ordering kinetics in two-dimensional Ising-like spin moels with inhibited interfacial adsorption are studied by computer-simulation calculations. The inhibited interfacial adsorption is modeled by a particular interfacial adsorption condition on the structure of the domain wall between...... neighboring domains. This condition can be either hard, as modeled by a singularity in the domain-boundary potential, or soft, as modeled by a version of the Blume-Capel model. The results show that the effect of the steric hindrance, be it hard or soft, is only manifested in the amplitude, A...

  3. An autocatalytic kinetic model for describing microbial growth during fermentation.

    Science.gov (United States)

    Ibarz, Albert; Augusto, Pedro E D

    2015-01-01

    The mathematical modelling of the behaviour of microbial growth is widely desired in order to control, predict and design food and bioproduct processing, stability and safety. This work develops and proposes a new semi-empirical mathematical model, based on an autocatalytic kinetic, to describe the microbial growth through its biomass concentration. The proposed model was successfully validated using 15 microbial growth patterns, covering the three most important types of microorganisms in food and biotechnological processing (bacteria, yeasts and moulds). Its main advantages and limitations are discussed, as well as the interpretation of its parameters. It is shown that the new model can be used to describe the behaviour of microbial growth.

  4. Hybrid reliability model for fatigue reliability analysis of steel bridges

    Institute of Scientific and Technical Information of China (English)

    曹珊珊; 雷俊卿

    2016-01-01

    A kind of hybrid reliability model is presented to solve the fatigue reliability problems of steel bridges. The cumulative damage model is one kind of the models used in fatigue reliability analysis. The parameter characteristics of the model can be described as probabilistic and interval. The two-stage hybrid reliability model is given with a theoretical foundation and a solving algorithm to solve the hybrid reliability problems. The theoretical foundation is established by the consistency relationships of interval reliability model and probability reliability model with normally distributed variables in theory. The solving process is combined with the definition of interval reliability index and the probabilistic algorithm. With the consideration of the parameter characteristics of theS−N curve, the cumulative damage model with hybrid variables is given based on the standards from different countries. Lastly, a case of steel structure in the Neville Island Bridge is analyzed to verify the applicability of the hybrid reliability model in fatigue reliability analysis based on the AASHTO.

  5. Modelling on corrosion inhibitor kinetics in carbon steel pipe used in oil industry

    Science.gov (United States)

    Hasmi, A. N.; Nuraini, N.; Wahyuningrum, D.; Sumarti, N.; Bunjali, B.

    2014-02-01

    A model to explain the kinetics of corrosion inhibitor is proposed here. The model is based on Transition State Theory. Our model has many similarities with Michelis-Menten Kinetics. The kinetics difference between uninhibited corrosion and inhibited corrosion is presented. Our model showed the inhibitor could suppress the corrosion rate.

  6. Integrated modeling methodology for microtubule dynamics and Taxol kinetics with experimentally identifiable parameters.

    Science.gov (United States)

    Zhao, He; Sokhansanj, Bahrad A

    2007-10-01

    Microtubule dynamics play a critical role in cell function and stress response, modulating mitosis, morphology, signaling, and transport. Drugs such as paclitaxel (Taxol) can impact tubulin polymerization and affect microtubule dynamics. While theoretical methods have been previously proposed to simulate microtubule dynamics, we develop a methodology here that can be used to compare model predictions with experimental data. Our model is a hybrid of (1) a simple two-state stochastic formulation of tubulin polymerization kinetics and (2) an equilibrium approximation for the chemical kinetics of Taxol drug binding to microtubule ends. Model parameters are biologically realistic, with values taken directly from experimental measurements. Model validation is conducted against published experimental data comparing optical measurements of microtubule dynamics in cultured cells under normal and Taxol-treated conditions. To compare model predictions with experimental data requires applying a "windowing" strategy on the spatiotemporal resolution of the simulation. From a biological perspective, this is consistent with interpreting the microtubule "pause" phenomenon as at least partially an artifact of spatiotemporal resolution limits on experimental measurement.

  7. Kinetic study of run-away burn in ICF capsule using a quasi-1D model

    Science.gov (United States)

    Huang, Chengkun; Molvig, K.; Albright, B. J.; Dodd, E. S.; Hoffman, N. M.; Vold, E. L.; Kagan, G.

    2016-10-01

    The effect of reduced fusion reactivity resulting from the loss of fuel ions in the Gamow peak in the ignition, run-away burn and disassembly stages of an inertial confinement fusion D-T capsule is investigated with a quasi-1D hybrid model that includes kinetic ions, fluid electrons and Planckian radiation photons. The fuel ion loss through the Knudsen effect at the fuel-pusher interface is accounted for by a local-loss model developed in Molvig et al.. The tail refilling and relaxation of the fuel ion distribution are evolved with a nonlinear Fokker-Planck solver. The Krokhin & Rozanov model is used for the finite alpha range beyond the fuel region, while alpha heating to the fuel ions and the fluid electrons is modeled kinetically. For an energetic pusher (40kJ), the simulation shows that the reduced fusion reactivity can lead to substantially lower ion temperature during run-away burn, while the final yield decreases more modestly. Possible improvements to the present model, including the non-Planckian radiation emission and alpha-driven fuel disassembly, are discussed. Work performed under the auspices of the U.S. DOE by the LANS, LLC, Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396. Work supported by the ASC TBI project at LANL.

  8. 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

  9. Kinetic models of gene expression including non-coding RNAs

    Science.gov (United States)

    Zhdanov, Vladimir P.

    2011-03-01

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

  10. Modeling organic micro pollutant degradation kinetics during sewage sludge composting.

    Science.gov (United States)

    Sadef, Yumna; Poulsen, Tjalfe Gorm; Bester, Kai

    2014-11-01

    Degradation of 13 different organic micro-pollutants in sewage sludge during aerobic composting at 5 different temperatures over a 52 day period was investigated. Adequacy of two kinetic models: a single first order, and a dual first order expression (using an early (first 7 days) and a late-time (last 45 days) degradation coefficient), for describing micro-pollutant degradation, and kinetic constant dependency on composting temperature were evaluated. The results showed that both models provide relatively good descriptions of the degradation process, with the dual first order model being most accurate. The single first order degradation coefficient was 0.025 d(-1) on average across all compounds and temperatures. At early times, degradation was about three times faster than at later times. Average values of the early and late time degradation coefficients for the dual first order model were 0.066 d(-1) and 0.022 d(-1), respectively. On average 30% of the initial micro-pollutant mass present in the compost was degraded rapidly during the early stages of the composting process. Single first order and late time dual first order kinetic constants were strongly dependent on composting temperature with maximum values at temperatures of 35-65°C. In contrast the early time degradation coefficients were relatively independent of composting temperature.

  11. A hybrid random field model for scalable statistical learning.

    Science.gov (United States)

    Freno, A; Trentin, E; Gori, M

    2009-01-01

    This paper introduces hybrid random fields, which are a class of probabilistic graphical models aimed at allowing for efficient structure learning in high-dimensional domains. Hybrid random fields, along with the learning algorithm we develop for them, are especially useful as a pseudo-likelihood estimation technique (rather than a technique for estimating strict joint probability distributions). In order to assess the generality of the proposed model, we prove that the class of pseudo-likelihood distributions representable by hybrid random fields strictly includes the class of joint probability distributions representable by Bayesian networks. Once we establish this result, we develop a scalable algorithm for learning the structure of hybrid random fields, which we call 'Markov Blanket Merging'. On the one hand, we characterize some complexity properties of Markov Blanket Merging both from a theoretical and from the experimental point of view, using a series of synthetic benchmarks. On the other hand, we evaluate the accuracy of hybrid random fields (as learned via Markov Blanket Merging) by comparing them to various alternative statistical models in a number of pattern classification and link-prediction applications. As the results show, learning hybrid random fields by the Markov Blanket Merging algorithm not only reduces significantly the computational cost of structure learning with respect to several considered alternatives, but it also leads to models that are highly accurate as compared to the alternative ones.

  12. A robust methodology for kinetic model parameter estimation for biocatalytic reactions

    DEFF Research Database (Denmark)

    Al-Haque, Naweed; Andrade Santacoloma, Paloma de Gracia; Lima Afonso Neto, Watson;

    2012-01-01

    Effective estimation of parameters in biocatalytic reaction kinetic expressions are very important when building process models to enable evaluation of process technology options and alternative biocatalysts. The kinetic models used to describe enzyme-catalyzed reactions generally include several...

  13. 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.

  14. Stochastic kinetic models: Dynamic independence, modularity and graphs

    CERN Document Server

    Bowsher, Clive G

    2010-01-01

    The dynamic properties and independence structure of stochastic kinetic models (SKMs) are analyzed. An SKM is a highly multivariate jump process used to model chemical reaction networks, particularly those in biochemical and cellular systems. We identify SKM subprocesses with the corresponding counting processes and propose a directed, cyclic graph (the kinetic independence graph or KIG) that encodes the local independence structure of their conditional intensities. Given a partition $[A,D,B]$ of the vertices, the graphical separation $A\\perp B|D$ in the undirected KIG has an intuitive chemical interpretation and implies that $A$ is locally independent of $B$ given $A\\cup D$. It is proved that this separation also results in global independence of the internal histories of $A$ and $B$ conditional on a history of the jumps in $D$ which, under conditions we derive, corresponds to the internal history of $D$. The results enable mathematical definition of a modularization of an SKM using its implied dynamics. Gra...

  15. Kinetics approach to modeling of polymer additive degradation in lubricants

    Institute of Scientific and Technical Information of China (English)

    llyaI.KUDISH; RubenG.AIRAPETYAN; Michael; J.; COVITCH

    2001-01-01

    A kinetics problem for a degrading polymer additive dissolved in a base stock is studied.The polymer degradation may be caused by the combination of such lubricant flow parameters aspressure, elongational strain rate, and temperature as well as lubricant viscosity and the polymercharacteristics (dissociation energy, bead radius, bond length, etc.). A fundamental approach tothe problem of modeling mechanically induced polymer degradation is proposed. The polymerdegradation is modeled on the basis of a kinetic equation for the density of the statistical distribu-tion of polymer molecules as a function of their molecular weight. The integrodifferential kineticequation for polymer degradation is solved numerically. The effects of pressure, elongational strainrate, temperature, and lubricant viscosity on the process of lubricant degradation are considered.The increase of pressure promotes fast degradation while the increase of temperature delaysdegradation. A comparison of a numerically calculated molecular weight distribution with an ex-perimental one obtained in bench tests showed that they are in excellent agreement with eachother.

  16. Kinetic model of metabolic network for xiamenmycin biosynthetic optimisation.

    Science.gov (United States)

    Xu, Min-juan; Chen, Yong-cong; Xu, Jun; Ao, Ping; Zhu, Xiao-mei

    2016-02-01

    Xiamenmycins, a series of prenylated benzopyran compounds with anti-fibrotic bioactivities, were isolated from a mangrove-derived Streptomyces xiamenensis. To fulfil the requirements of pharmaceutical investigations, a high production of xiamenmycin is needed. In this study, the authors present a kinetic metabolic model to evaluate fluxes in an engineered Streptomyces lividans with xiamenmycin-oriented genetic modification based on generic enzymatic rate equations and stability constraints. Lyapunov function was used for a viability optimisation. From their kinetic model, the flux distributions for the engineered S. lividans fed on glucose and glycerol as carbon sources were calculated. They found that if the bacterium can utilise glucose simultaneously with glycerol, xiamenmycin production can be enhanced by 40% theoretically, while maintaining the same growth rate. Glycerol may increase the flux for phosphoenolpyruvate synthesis without interfering citric acid cycle. They therefore believe this study demonstrates a possible new direction for bioengineering of S. lividans.

  17. 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

  18. Fluid Survival Tool: A Model Checker for Hybrid Petri Nets

    NARCIS (Netherlands)

    Postema, Björn; Remke, Anne; Haverkort, Boudewijn R.; Ghasemieh, Hamed

    2014-01-01

    Recently, algorithms for model checking Stochastic Time Logic (STL) on Hybrid Petri nets with a single general one-shot transition (HPNG) have been introduced. This paper presents a tool for model checking HPNG models against STL formulas. A graphical user interface (GUI) not only helps to demonstra

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

    Directory of Open Access Journals (Sweden)

    Reza Amiri Chayjan

    2016-06-01

    Full Text Available Background. 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 impor- tant quality indices and plays a determinant role in consumer acceptability of food materials and the process- ing 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. Material and 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* (yellow- ness/blueness model, which is an international standard for color measurement developed by the Commis- sion 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. Results. 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 kinet- ics indicated that the new model presented more compatibility with the data of colour kinetics for all colour parameters and drying conditions. Conclusion. 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

  20. A model for recovery kinetics of aluminum after large strain

    DEFF Research Database (Denmark)

    Yu, Tianbo; Hansen, Niels

    2012-01-01

    A model is suggested to analyze recovery kinetics of heavily deformed aluminum. The model is based on the hardness of isothermal annealed samples before recrystallization takes place, and it can be extrapolated to longer annealing times to factor out the recrystallization component of the hardness...... for conditions where recovery and recrystallization overlap. The model is applied to the isothermal recovery at temperatures between 140 and 220°C of commercial purity aluminum deformed to true strain 5.5. EBSD measurements have been carried out to detect the onset of discontinuous recrystallization. Furthermore...

  1. Nuclear Hybrid Energy System Model Stability Testing

    Energy Technology Data Exchange (ETDEWEB)

    Greenwood, Michael Scott [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Cetiner, Sacit M. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Fugate, David W. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2017-04-01

    A Nuclear Hybrid Energy System (NHES) uses a nuclear reactor as the basic power generation unit, and the power generated is used by multiple customers as combinations of thermal power or electrical power. The definition and architecture of a particular NHES can be adapted based on the needs and opportunities of different localities and markets. For example, locations in need of potable water may be best served by coupling a desalination plant to the NHES. Similarly, a location near oil refineries may have a need for emission-free hydrogen production. Using the flexible, multi-domain capabilities of Modelica, Argonne National Laboratory, Idaho National Laboratory, and Oak Ridge National Laboratory are investigating the dynamics (e.g., thermal hydraulics and electrical generation/consumption) and cost of a hybrid system. This paper examines the NHES work underway, emphasizing the control system developed for individual subsystems and the overall supervisory control system.

  2. Pseudospectral Model for Hybrid PIC Hall-effect Thruster Simulation

    Science.gov (United States)

    2015-07-01

    1149. 8Goebel, D. M. and Katz, I., Fundamentals of Electric Propulsion : Ion and Hall Thrusters, John Wiley & Sons, Inc., 2008. 9Martin, R., J.W., K...Bilyeu, D., and Tran, J., “Dynamic Particle Weight Remapping in Hybrid PIC Hall -effect Thruster Simulation,” 34th Int. Electric Propulsion Conf...Paper 3. DATES COVERED (From - To) July 2015-July 2015 4. TITLE AND SUBTITLE Pseudospectral model for hybrid PIC Hall -effect thruster simulationect

  3. Computation Molecular Kinetics Model of HZE Induced Cell Cycle Arrest

    Science.gov (United States)

    Cucinotta, Francis A.; Ren, Lei

    2004-01-01

    Cell culture models play an important role in understanding the biological effectiveness of space radiation. High energy and charge (HZE) ions produce prolonged cell cycle arrests at the G1/S and G2/M transition points in the cell cycle. A detailed description of these phenomena is needed to integrate knowledge of the expression of DNA damage in surviving cells, including the determination of relative effectiveness factors between different types of radiation that produce differential types of DNA damage and arrest durations. We have developed a hierarchical kinetics model that tracks the distribution of cells in various cell phase compartments (early G1, late G1, S, G2, and M), however with transition rates that are controlled by rate-limiting steps in the kinetics of cyclin-cdk's interactions with their families of transcription factors and inhibitor molecules. The coupling of damaged DNA molecules to the downstream cyclin-cdk inhibitors is achieved through a description of the DNA-PK and ATM signaling pathways. For HZE irradiations we describe preliminary results, which introduce simulation of the stochastic nature of the number of direct particle traversals per cell in the modulation of cyclin-cdk and cell cycle population kinetics. Comparison of the model to data for fibroblast cells irradiated photons or HZE ions are described.

  4. Kinetics and specificity of nickel hypersensitivity in the murine model.

    Science.gov (United States)

    Siller, G M; Seymour, G J

    1994-01-01

    Nickel contact dermatitis appears to be almost exclusively a disease of females despite the increasing exposure of males to nickel. Successful murine models of nickel allergic contact dermatitis have been described. The purpose of this study is to investigate the kinetics and specificity of the response in this model and to examine if any differences exist between male and female. Mice were sensitised epicutaneously with nickel sulphate in aqueous solution of varying concentration, volume and duration of application. Following intradermal challenge, dose dependent response kinetics which approximated linearity were demonstrated upto the point of toxicity. Sensitised mice were challenged with Cobaltous chloride, Chromic chloride and Cupric sulphate and demonstrated no evidence of cross sensitivity to cobalt or chrome. Copper produced an irritant response making interpretation difficult. Earlier and stronger responses were observed in female mice, however these differences fell short of statistical significance. The results of the present study therefore establishes a reliable model for nickel hypersensitivity, that demonstrates both specificity and dose dependent kinetics without significant sex differences.

  5. Kinetic model on coke oven gas with steam reforming

    Institute of Scientific and Technical Information of China (English)

    ZHANG Jia-yuan; ZHOU Jie-min; YAN Hong-jie

    2008-01-01

    The effects of factors such as the molar ratio of H2O to CH4 (n(H2O)/n(CH4)), methane conversion temperature and time on methane conversion rate were investigated to build kinetic model for reforming of coke-oven gas with steam. The results of experiments show that the optimal conditions for methane conversion are that the molar ratio of H2O to CH4 varies from 1.1 to 1.3and the conversion temperature varies from 1 223 to 1 273 K. The methane conversion rate is more than 95% when the molar ratio ofH2O to CH4 is 1.2, the conversion temperature is above 1 223 K and the conversion time is longer than 0.75 s. Kinetic model of methane conversion was proposed. All results demonstrate that the calculated values by the kinetic model accord with the experimental data well, and the error is less than 1.5%.

  6. Hybrid incompatibility arises in a sequence-based bioenergetic model of transcription factor binding.

    Science.gov (United States)

    Tulchinsky, Alexander Y; Johnson, Norman A; Watt, Ward B; Porter, Adam H

    2014-11-01

    Postzygotic isolation between incipient species results from the accumulation of incompatibilities that arise as a consequence of genetic divergence. When phenotypes are determined by regulatory interactions, hybrid incompatibility can evolve even as a consequence of parallel adaptation in parental populations because interacting genes can produce the same phenotype through incompatible allelic combinations. We explore the evolutionary conditions that promote and constrain hybrid incompatibility in regulatory networks using a bioenergetic model (combining thermodynamics and kinetics) of transcriptional regulation, considering the bioenergetic basis of molecular interactions between transcription factors (TFs) and their binding sites. The bioenergetic parameters consider the free energy of formation of the bond between the TF and its binding site and the availability of TFs in the intracellular environment. Together these determine fractional occupancy of the TF on the promoter site, the degree of subsequent gene expression and in diploids, and the degree of dominance among allelic interactions. This results in a sigmoid genotype-phenotype map and fitness landscape, with the details of the shape determining the degree of bioenergetic evolutionary constraint on hybrid incompatibility. Using individual-based simulations, we subjected two allopatric populations to parallel directional or stabilizing selection. Misregulation of hybrid gene expression occurred under either type of selection, although it evolved faster under directional selection. Under directional selection, the extent of hybrid incompatibility increased with the slope of the genotype-phenotype map near the derived parental expression level. Under stabilizing selection, hybrid incompatibility arose from compensatory mutations and was greater when the bioenergetic properties of the interaction caused the space of nearly neutral genotypes around the stable expression level to be wide. F2's showed higher

  7. Simulation of DME synthesis from coal syngas by kinetics model

    Energy Technology Data Exchange (ETDEWEB)

    Shim, H.M.; Lee, S.J.; Yoo, Y.D.; Yun, Y.S.; Kim, H.T. [Ajou University, Suwon (Republic of Korea)

    2009-05-15

    DME (Dimethyl Ether) has emerged as a clean alternative fuel for diesel. In this study it is developed a simulation model through a kinetics model of the ASPEN plus simulator, performed to detect operating characteristics of DME direct synthesis. An overall DME synthesis process is referenced by experimental data of 3 ton/day (TPD) coal gasification pilot plant located at IAE in Korea. Supplying condition of DME synthesis model is equivalently set to 80 N/m{sup 3} of syngas which is derived from a coal gasification plant. In the simulation it is assumed that the overall DME synthesis process proceeds with steady state, vapor-solid reaction with DME catalyst. The physical properties of reactants are governed by Soave-Redlich-Kwong (SRK) EOS in this model. A reaction model of DME synthesis is considered that is applied with the LHHW (Langmuir-Hinshelwood Hougen Watson) equation as an adsorption-desorption model on the surface of the DME catalyst. After adjusting the kinetics of the DME synthesis reaction among reactants with experimental data, the kinetics of the governing reactions inner DME reactor are modified and coupled with the entire DME synthesis reaction. For validating simulation results of the DME synthesis model, the obtained simulation results are compared with experimental results: conversion ratio, DME yield and DME production rate. Then, a sensitivity analysis is performed by effects of operating variables such as pressure, temperature of the reactor, void fraction of catalyst and H{sub 2}/CO ratio of supplied syngas with modified model. According to simulation results, optimum operating conditions of DME reactor are obtained in the range of 265-275{sup o}C and 60 kg/cm{sup 2}. And DME production rate has a maximum value in the range of 1-1.5 of H{sub 2}/CO ratio in the syngas composition.

  8. Kinetic models for fermentative hydrogen production: A review

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jianlong; Wan, Wei [Laboratory of Environmental Technology, INET, Tsinghua University, Beijing 100084 (China)

    2009-05-15

    The kinetic models were developed and applied for fermentative hydrogen production. They were used to describe the progress of a batch fermentative hydrogen production process, to investigate the effects of substrate concentration, inhibitor concentration, temperatures, pH, and dilution rates on the process of fermentative hydrogen production, and to establish the relationship among the substrate degradation rate, the hydrogen-producing bacteria growth rate and the product formation rate. This review showed that the modified Gompertz model was widely used to describe the progress of a batch fermentative hydrogen production process, while the Monod model was widely used to describe the effects of substrate concentration on the rates of substrate degradation, hydrogen-producing bacteria growth and hydrogen production. Arrhenius model was used a lot to describe the effects of temperature on fermentative hydrogen production, while modified Han-Levenspiel model was used to describe the effects of inhibitor concentration on fermentative hydrogen production. The Andrew model was used to describe the effects of H{sup +} concentration on the specific hydrogen production rate, while the Luedeking-Piret model and its modified form were widely used to describe the relationship between the hydrogen-producing bacteria growth rate and the product formation rate. Finally, some suggestions for future work with these kinetic models were proposed. (author)

  9. A kinetic modeling study of phosphate adsorption onto Phoenix dactylifera L. date palm fibers in batch mode

    Directory of Open Access Journals (Sweden)

    Khalifa Riahi

    2017-01-01

    Full Text Available The removal of phosphates from aqueous solutions by adsorption onto date palm fibers (DPF has been studied in batch mode. The aim of this study was to understand the mechanisms that govern phosphate sorption and find an appropriate model for the kinetics of removal. In order to investigate the mechanism of sorption and potential rate controlling steps, pseudo first-order, pseudo second-order, intra-particle diffusion and the Elovich equations have been used to test experimental data. Kinetic analysis of the four models has been carried out for initial phosphate concentration in the range of 30–110 mg/L. The rate constants for the four models have been determined and the correlation coefficients have been calculated in order to assess which model provides the best fit predicted data with experimental results. Seven statistical functions were used to estimate the error deviations between experimental and theoretically predicted kinetic adsorption values, including the average relative error deviation (ARED, Marquardt’s percent standard error deviation (MPSED, the hybrid fractional error function (HYBRID, the sum of the squares of the errors (SSE and three alternative statistical functions, including the Chi-square test, the F-test and Student’s T-test. The results showed that, both Elovich equation and pseudo second-order equation provide the best fit to experimental data for different initial phosphate concentrations.

  10. Recovering kinetics from a simplified protein folding model using replica exchange simulations: a kinetic network and effective stochastic dynamics.

    Science.gov (United States)

    Zheng, Weihua; Andrec, Michael; Gallicchio, Emilio; Levy, Ronald M

    2009-08-27

    We present an approach to recover kinetics from a simplified protein folding model at different temperatures using the combined power of replica exchange (RE), a kinetic network, and effective stochastic dynamics. While RE simulations generate a large set of discrete states with the correct thermodynamics, kinetic information is lost due to the random exchange of temperatures. We show how we can recover the kinetics of a 2D continuous potential with an entropic barrier by using RE-generated discrete states as nodes of a kinetic network. By choosing the neighbors and the microscopic rates between the neighbors appropriately, the correct kinetics of the system can be recovered by running a kinetic simulation on the network. We fine-tune the parameters of the network by comparison with the effective drift velocities and diffusion coefficients of the system determined from short-time stochastic trajectories. One of the advantages of the kinetic network model is that the network can be built on a high-dimensional discretized state space, which can consist of multiple paths not consistent with a single reaction coordinate.

  11. Mechanisms Underlying Mammalian Hybrid Sterility in Two Feline Interspecies Models.

    Science.gov (United States)

    Davis, Brian W; Seabury, Christopher M; Brashear, Wesley A; Li, Gang; Roelke-Parker, Melody; Murphy, William J

    2015-10-01

    The phenomenon of male sterility in interspecies hybrids has been observed for over a century, however, few genes influencing this recurrent phenotype have been identified. Genetic investigations have been primarily limited to a small number of model organisms, thus limiting our understanding of the underlying molecular basis of this well-documented "rule of speciation." We utilized two interspecies hybrid cat breeds in a genome-wide association study employing the Illumina 63 K single-nucleotide polymorphism array. Collectively, we identified eight autosomal genes/gene regions underlying associations with hybrid male sterility (HMS) involved in the function of the blood-testis barrier, gamete structural development, and transcriptional regulation. We also identified several candidate hybrid sterility regions on the X chromosome, with most residing in close proximity to complex duplicated regions. Differential gene expression analyses revealed significant chromosome-wide upregulation of X chromosome transcripts in testes of sterile hybrids, which were enriched for genes involved in chromatin regulation of gene expression. Our expression results parallel those reported in Mus hybrids, supporting the "Large X-Effect" in mammalian HMS and the potential epigenetic basis for this phenomenon. These results support the value of the interspecies feline model as a powerful tool for comparison to rodent models of HMS, demonstrating unique aspects and potential commonalities that underpin mammalian reproductive isolation.

  12. Multiensemble Markov models of molecular thermodynamics and kinetics.

    Science.gov (United States)

    Wu, Hao; Paul, Fabian; Wehmeyer, Christoph; Noé, Frank

    2016-06-07

    We introduce the general transition-based reweighting analysis method (TRAM), a statistically optimal approach to integrate both unbiased and biased molecular dynamics simulations, such as umbrella sampling or replica exchange. TRAM estimates a multiensemble Markov model (MEMM) with full thermodynamic and kinetic information at all ensembles. The approach combines the benefits of Markov state models-clustering of high-dimensional spaces and modeling of complex many-state systems-with those of the multistate Bennett acceptance ratio of exploiting biased or high-temperature ensembles to accelerate rare-event sampling. TRAM does not depend on any rate model in addition to the widely used Markov state model approximation, but uses only fundamental relations such as detailed balance and binless reweighting of configurations between ensembles. Previous methods, including the multistate Bennett acceptance ratio, discrete TRAM, and Markov state models are special cases and can be derived from the TRAM equations. TRAM is demonstrated by efficiently computing MEMMs in cases where other estimators break down, including the full thermodynamics and rare-event kinetics from high-dimensional simulation data of an all-atom protein-ligand binding model.

  13. Kinetic models for nucleocytoplasmic transport of messenger RNA.

    Science.gov (United States)

    Schröder, H C; Müller, W E; Agutter, P S

    1995-05-21

    Much is known about the mechanism by which mRNAs cross the nuclear envelope (the translocation stage of nucleocytoplasmic transport), but far less is known about the preceding (intranuclear migration/release) and succeeding (cytoplasmic binding) stages. Therefore, existing information suffices for articulating detailed kinetic models of translocation, but not models for the overall mRNA transport process. In this paper, we show that simple kinetic models of translocation can (i) accommodate data about nucleocytoplasmic distributions of endogenous transcripts; (ii) predict the overall effects on these distributions of effectors such as insulin and epidermal growth factor; (iii) throw some light on the mechanism(s) of action of the HIV-1 protein Rev and produce experimentally testable predictions about this mechanism; and (iv) account for the action of influenza virus NS1 protein. However, the simplest forms of translocation models apparently fail to account for some properties of viral regulators such as HIV Rev and adenovirus E1B-E4 complex. To elucidate these topics, less narrowly focused models of mRNA transport are required, describing intranuclear binding/release as well as translocation. On the basis of our examination of translocation models, we suggest some criteria that the requisite broadly based models must satisfy.

  14. Study on kinetic model of microwave thermocatalytic treatment of biomass tar model compound.

    Science.gov (United States)

    Anis, Samsudin; Zainal, Z A

    2014-01-01

    Kinetic model parameters for toluene conversion under microwave thermocatalytic treatment were evaluated. The kinetic rate constants were determined using integral method based on experimental data and coupled with Arrhenius equation for obtaining the activation energies and pre-exponential factors. The model provides a good agreement with the experimental data. The kinetic model was also validated with standard error of 3% on average. The extrapolation of the model showed a reasonable trend to predict toluene conversion and product yield both in thermal and catalytic treatments. Under microwave irradiation, activation energy of toluene conversion was lower in the range of 3-27 kJ mol(-1) compared to those of conventional heating reported in the literatures. The overall reaction rate was six times higher compared to conventional heating. As a whole, the kinetic model works better for tar model removal in the absence of gas reforming within a level of reliability demonstrated in this study.

  15. 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.

  16. Alkaline Hydrolysis Kinetics Modeling of Bagasse Pentosan Dissolution

    Directory of Open Access Journals (Sweden)

    Yuxin Liu

    2013-11-01

    Full Text Available The main pentosan components of sugarcane bagasse, which can be subjected to alkaline hydrolysis, are xylose, arabinose, glucose, and galactose. The pentosan reaction mechanism was considered for alkali-treated bagasse with variation of temperature and time. The kinetics of pentosan degradation were studied concurrently at temperatures of 50 °C, 70 °C, and 90 °C, with a solid-liquid mass ratio of 1:15, a stirring speed of 500 revolutions/min, and different holding times for bagasse alkali pre-extraction. With respect to residual pentosan content and the losses of raw material, the hydrolysis rates of alkali pre-extraction and pentosan degradation reactions of bagasse all followed pseudo-first-order kinetic models. Finally, the main degradation activation energy was determined to be 20.86 KJ/mol, and the residual degradation activation energy was 28.75 KJ/mol according to the Arrhenius equation.

  17. 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.

  18. Kinetic modelling and mechanism of dye adsorption on unburned carbon

    Energy Technology Data Exchange (ETDEWEB)

    Wang, S.B.; Li, H.T. [Curtin University of Technology, Perth, WA (Australia). Dept. of Chemical Engineering

    2007-07-01

    Textile dyeing processes are among the most environmentally unfriendly industrial processes by producing coloured wastewaters. The adsorption method using unburned carbon from coal combustion residue was studied for the decolourisation of typical acidic and basic dyes. It was discovered that the unburned carbon showed high adsorption capacity at 1.97 x 10{sup -4} and 5.27 x 10{sup -4} mol/g for Basic Violet 3 and Acid Black 1, respectively. The solution pH, particle size and temperature significantly influenced the adsorption capacity. Higher solution pH favoured the adsorption of basic dye while reduced the adsorption of acid dye. The adsorption of dye increased with increasing temperature but decreased with increasing particle size. Sorption kinetic data indicated that the adsorption kinetics followed the pseudo-second-order model. The adsorption mechanism consisted of two processes, external diffusion and intraparticle diffusion, and the external diffusion was the dominating process.

  19. An enhanced Brinson model with modified kinetics for martensite transformation

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Young-Jin; Lee, Jung Ju [Korea Advanced Institute of Science and Technology, Daejeon (Korea, Republic of); Jeong, Ju-Won [Korea Aerospace Research Institute, Daejeon (Korea, Republic of); Lim, Jae Hyuk [Chonbuk National University, Jeonju (Korea, Republic of)

    2017-03-15

    We propose an enhanced Brinson model with modified kinetics for martensite transformation. Two additional material constants are considered to follow the stress-temperature diagram above austenite start temperature (As) along with treatment to keep the continuity of the martensite volume fraction and the path dependency of the phase transformation. To demonstrate the performance of the proposed model, we implement this algorithm into ABAQUS user subroutine, then conduct several numerical simulations and compare their results with SMA wire experiments as well as those of three-dimensional SMA constitutive models. From the results, it turns out that the proposed model is as accurate as the three-dimensional models and shows better accuracy over original Brinson model in terms of recovery stress.

  20. Constraining hybrid inflation models with WMAP three-year results

    CERN Document Server

    Cardoso, A

    2006-01-01

    We reconsider the original model of quadratic hybrid inflation in light of the WMAP three-year results and study the possibility of obtaining a spectral index of primordial density perturbations, $n_s$, smaller than one from this model. The original hybrid inflation model naturally predicts $n_s\\geq1$ in the false vacuum dominated regime but it is also possible to have $n_s<1$ when the quadratic term dominates. We therefore investigate whether there is also an intermediate regime compatible with the latest constraints, where the scalar field value during the last 50 e-folds of inflation is less than the Planck scale.

  1. Modeling the Kinetics of a Memory-Associated Immediate Early Gene's Compartmental Expression After Sensory Experience

    Science.gov (United States)

    Willats, Adam; Ivanova, Tamara; Prinz, Astrid; Liu, Robert

    2015-03-01

    Immediate Early Genes (IEGs) are rapidly and transiently transcribed in neurons after a sensory experience. Some of these genes act as effector IEGs, which mediate specific effects on cellular function. Arc is one such effector IEG that is essential for synaptic plasticity and memory consolidation in hippocampus and cortex. The expression of Arc in neurons has previously been examined using an imaging method known as Compartmental Analysis of Temporal Fluorescent In-Situ Hybridization. Previous work found that the time course of Arc expression within the nuclear and perinuclear cytoplasmic compartments of a neuron is altered by prior sensory experience. We explore a simple model of the kinetics of IEG transcription and nuclear export, with the aim of eventually uncovering possible mechanisms for how experience alters expression kinetics. Thus far, we characterize our compartmental model using phase-plane analysis and validate it against several IEG expression data sets, including one where prior experience with vocalizing mice alters the time course of call-induced Arc expression in the auditory cortex of a listening mouse. Our model provides a framework to explore why Arc expression may change depending on a receiver's past sound experience and internal state. Adam Willats was supported by NIH Training Grant 5T90DA032466. This research was also supported by NIDCD R01 DC8343.

  2. Diagnosing Hybrid Systems: a Bayesian Model Selection Approach

    Science.gov (United States)

    McIlraith, Sheila A.

    2005-01-01

    In this paper we examine the problem of monitoring and diagnosing noisy complex dynamical systems that are modeled as hybrid systems-models of continuous behavior, interleaved by discrete transitions. In particular, we examine continuous systems with embedded supervisory controllers that experience abrupt, partial or full failure of component devices. Building on our previous work in this area (MBCG99;MBCG00), our specific focus in this paper ins on the mathematical formulation of the hybrid monitoring and diagnosis task as a Bayesian model tracking algorithm. The nonlinear dynamics of many hybrid systems present challenges to probabilistic tracking. Further, probabilistic tracking of a system for the purposes of diagnosis is problematic because the models of the system corresponding to failure modes are numerous and generally very unlikely. To focus tracking on these unlikely models and to reduce the number of potential models under consideration, we exploit logic-based techniques for qualitative model-based diagnosis to conjecture a limited initial set of consistent candidate models. In this paper we discuss alternative tracking techniques that are relevant to different classes of hybrid systems, focusing specifically on a method for tracking multiple models of nonlinear behavior simultaneously using factored sampling and conditional density propagation. To illustrate and motivate the approach described in this paper we examine the problem of monitoring and diganosing NASA's Sprint AERCam, a small spherical robotic camera unit with 12 thrusters that enable both linear and rotational motion.

  3. Modeling the turbulent kinetic energy equation for compressible, homogeneous turbulence

    Science.gov (United States)

    Aupoix, B.; Blaisdell, G. A.; Reynolds, William C.; Zeman, Otto

    1990-01-01

    The turbulent kinetic energy transport equation, which is the basis of turbulence models, is investigated for homogeneous, compressible turbulence using direct numerical simulations performed at CTR. It is shown that the partition between dilatational and solenoidal modes is very sensitive to initial conditions for isotropic decaying turbulence but not for sheared flows. The importance of the dilatational dissipation and of the pressure-dilatation term is evidenced from simulations and a transport equation is proposed to evaluate the pressure-dilatation term evolution. This transport equation seems to work well for sheared flows but does not account for initial condition sensitivity in isotropic decay. An improved model is proposed.

  4. Web-based kinetic modelling using JWS Online.

    Science.gov (United States)

    Olivier, Brett G; Snoep, Jacky L

    2004-09-01

    JWS Online is a repository of kinetic models, describing biological systems, which can be interactively run and interrogated over the Internet. It is implemented using a client-server strategy where the clients, in the form of web browser based Java applets, act as a graphical interface to the model servers, which perform the required numerical computations. The JWS Online website is publicly accessible at http://jjj.biochem.sun.ac.za/ with mirrors at http://www.jjj.bio.vu.nl/ and http://jjj.vbi.vt.edu/

  5. Kinetic model for microbial growth and desulphurisation with Enterobacter sp.

    Science.gov (United States)

    Liu, Long; Guo, Zhiguo; Lu, Jianjiang; Xu, Xiaolin

    2015-02-01

    Biodesulphurisation was investigated by using Enterobacter sp. D4, which can selectively desulphurise and convert dibenzothiophene into 2-hydroxybiphenyl (2-HBP). The experimental values of growth, substrate consumption and product generation were obtained at 95 % confidence level of the fitted values using three models: Hinshelwood equation, Luedeking-Piret and Luedeking-Piret-like equations. The average error values between experimental values and fitted values were less than 10 %. These kinetic models describe all the experimental data with good statistical parameters. The production of 2-HBP in Enterobacter sp. was by "coupled growth".

  6. Small velocity and finite temperature variations in kinetic relaxation models

    KAUST Repository

    Markowich, Peter

    2010-01-01

    A small Knuden number analysis of a kinetic equation in the diffusive scaling is performed. The collision kernel is of BGK type with a general local Gibbs state. Assuming that the flow velocity is of the order of the Knudsen number, a Hilbert expansion yields a macroscopic model with finite temperature variations, whose complexity lies in between the hydrodynamic and the energy-transport equations. Its mathematical structure is explored and macroscopic models for specific examples of the global Gibbs state are presented. © American Institute of Mathematical Sciences.

  7. Numerical Comparison of Solutions of Kinetic Model Equations

    Directory of Open Access Journals (Sweden)

    A. A. Frolova

    2015-01-01

    Full Text Available The collision integral approximation by different model equations has created a whole new trend in the theory of rarefied gas. One widely used model is the Shakhov model (S-model obtained by expansion of inverse collisions integral in a series of Hermite polynomials up to the third order. Using the same expansion with another value of free parameters leads to a linearized ellipsoidal statistical model (ESL.Both model equations (S and ESL have the same properties, as they give the correct relaxation of non-equilibrium stress tensor components and heat flux vector, the correct Prandtl number at the transition to the hydrodynamic regime and do not guarantee the positivity of the distribution function.The article presents numerical comparison of solutions of Shakhov equation, ESL- model and full Boltzmann equation in the four Riemann problems for molecules of hard spheres.We have considered the expansion of two gas flows, contact discontinuity, the problem of the gas counter-flows and the problem of the shock wave structure. For the numerical solution of the kinetic equations the method of discrete ordinates is used.The comparison shows that solution has a weak sensitivity to the form of collision operator in the problem of expansions of two gas flows and results obtained by the model and the kinetic Boltzmann equations coincide.In the problem of the contact discontinuity the solution of model equations differs from full kinetic solutions at the point of the initial discontinuity. The non-equilibrium stress tensor has the maximum errors, the error of the heat flux is much smaller, and the ESL - model gives the exact value of the extremum of heat flux.In the problems of gas counter-flows and shock wave structure the model equations give significant distortion profiles of heat flux and non-equilibrium stress tensor components in front of the shock waves. This behavior is due to fact that in the models under consideration there is no dependency of the

  8. Runoff prediction using an integrated hybrid modelling scheme

    Science.gov (United States)

    Remesan, Renji; Shamim, Muhammad Ali; Han, Dawei; Mathew, Jimson

    2009-06-01

    SummaryRainfall runoff is a very complicated process due to its nonlinear and multidimensional dynamics, and hence difficult to model. There are several options for a modeller to consider, for example: the type of input data to be used, the length of model calibration (training) data and whether or not the input data be treated as signals with different frequency bands so that they can be modelled separately. This paper describes a new hybrid modelling scheme to answer the above mentioned questions. The proposed methodology is based on a hybrid model integrating wavelet transformation, a modelling engine (Artificial Neural Network) and the Gamma Test. First, the Gamma Test is used to decide the required input data dimensions and its length. Second, the wavelet transformation decomposes the input signals into different frequency bands. Finally, a modelling engine (ANN in this study) is used to model the decomposed signals separately. The proposed scheme was tested using the Brue catchment, Southwest England, as a case study and has produced very positive results. The hybrid model outperforms all other models tested. This study has a wider implication in the hydrological modelling field since its general framework could be applied to other model combinations (e.g., model engine could be Support Vector Machines, neuro-fuzzy systems, or even a conceptual model. The signal decomposition could be carried out by Fourier transformation).

  9. Hybrid continuum-atomistic approach to model electrokinetics in nanofluidics

    Energy Technology Data Exchange (ETDEWEB)

    Amani, Ehsan, E-mail: eamani@aut.ac.ir; Movahed, Saeid, E-mail: smovahed@aut.ac.ir

    2016-06-07

    In this study, for the first time, a hybrid continuum-atomistic based model is proposed for electrokinetics, electroosmosis and electrophoresis, through nanochannels. Although continuum based methods are accurate enough to model fluid flow and electric potential in nanofluidics (in dimensions larger than 4 nm), ionic concentration is too low in nanochannels for the continuum assumption to be valid. On the other hand, the non-continuum based approaches are too time-consuming and therefore is limited to simple geometries, in practice. Here, to propose an efficient hybrid continuum-atomistic method of modelling the electrokinetics in nanochannels; the fluid flow and electric potential are computed based on continuum hypothesis coupled with an atomistic Lagrangian approach for the ionic transport. The results of the model are compared to and validated by the results of the molecular dynamics technique for a couple of case studies. Then, the influences of bulk ionic concentration, external electric field, size of nanochannel, and surface electric charge on the electrokinetic flow and ionic mass transfer are investigated, carefully. The hybrid continuum-atomistic method is a promising approach to model more complicated geometries and investigate more details of the electrokinetics in nanofluidics. - Highlights: • A hybrid continuum-atomistic model is proposed for electrokinetics in nanochannels. • The model is validated by molecular dynamics. • This is a promising approach to model more complicated geometries and physics.

  10. Feller Property for a Special Hybrid Jump-Diffusion Model

    Directory of Open Access Journals (Sweden)

    Jinying Tong

    2014-01-01

    Full Text Available We consider the stochastic stability for a hybrid jump-diffusion model, where the switching here is a phase semi-Markovian process. We first transform the process into a corresponding jump-diffusion with Markovian switching by the supplementary variable technique. Then we prove the Feller and strong Feller properties of the model under some assumptions.

  11. Modeling Heavy Metal Sorption Kinetics Using Fractional Calculus

    Directory of Open Access Journals (Sweden)

    V. C. Friesen

    2015-01-01

    Full Text Available Heavy metals are commonly regarded as environmentally aggressive and hazardous to human health. Among the different metals, lead plays an important economic role due to its large use in the automotive industry, being an essential component of batteries. Different approaches have been reported in the literature aimed at lead removal, and among them a very successful one considers the use of water hyacinths for sorption-based operation. The modeling of the metal sorption kinetics is a fundamental step towards in-depth studies and proper separation equipment design and optimization. Fractional calculus represents a novel approach and a growing research field for process modeling, which is based on the successful use of derivatives of arbitrary order. This paper reports the modeling of the kinetics of lead sorption by water hyacinths (Eichhornia crassipes using a fractional calculus. A general procedure on error analysis is also employed to prove the actual fractional nature of the proposed model by the use of parametric variance analysis, which was carried out using two different approaches (with the complete Hessian matrix and with a simplified Hessian matrix. The joint parameter confidence regions were generated, allowing to successfully show the fractional nature of the model and the sorption process.

  12. Kinetic model of ductile iron solidification with experimental verification

    Directory of Open Access Journals (Sweden)

    W. Kapturkiewicz

    2009-10-01

    Full Text Available A solidification model for ductile iron, including Weibull formula for nodule count has been presented. From this model, the following can be determined: cooling curves, kinetics of austenite and eutectic nucleation, austenite and eutectic growth velocity, volume fraction, distribution of Si and P both in austenite and eutectic grain with distribution in casting section.In the developed model of nodular graphite iron casting solidification, the correctness of the mathematical model has been experimentally verified in the range of the most significant factors, which include temperature field, the value of maximum undercooling, and the graphite nodule count interrelated with the casting cross-section. Literature offers practically no data on so confronted process model and simulation program.

  13. Langrangian model of nitrogen kinetics in the Chattahoochee river

    Science.gov (United States)

    Jobson, H.E.

    1987-01-01

    A Lagrangian reference frame is used to solve the convection-dispersion equation and interpret water-quality obtained from the Chattahoochee River. The model was calibrated using unsteady concentrations of organic nitrogen, ammonia, and nitrite plus nitrate obtained during June 1977 and verified using data obtained during August 1976. Reaction kinetics of the cascade type are shown to provide a reasonable description of the nitrogen-species processes in the Chattahoochee River. The conceptual model is easy to visualize in the physical sense and the output includes information that is not easily determined from an Eulerian approach, but which is very helpful in model calibration and data interpretation. For example, the model output allows one to determine which data are of most value in model calibration or verification.

  14. Simulation of styrene polymerization reactors: kinetic and thermodynamic modeling

    Directory of Open Access Journals (Sweden)

    A. S. Almeida

    2008-06-01

    Full Text Available A mathematical model for the free radical polymerization of styrene is developed to predict the steady-state and dynamic behavior of a continuous process. Special emphasis is given for the kinetic and thermodynamic models, where the most sensitive parameters were estimated using data from an industrial plant. The thermodynamic model is based on a cubic equation of state and a mixing rule applied to the low-pressure vapor-liquid equilibrium of polymeric solutions, suitable for modeling the auto-refrigerated polymerization reactors, which use the vaporization rate to remove the reaction heat from the exothermic reactions. The simulation results show the high predictive capability of the proposed model when compared with plant data for conversion, average molecular weights, polydispersity, melt flow index, and thermal properties for different polymer grades.

  15. Kinetic equations modelling wealth redistribution: a comparison of approaches.

    Science.gov (United States)

    Düring, Bertram; Matthes, Daniel; Toscani, Giuseppe

    2008-11-01

    Kinetic equations modelling the redistribution of wealth in simple market economies is one of the major topics in the field of econophysics. We present a unifying approach to the qualitative study for a large variety of such models, which is based on a moment analysis in the related homogeneous Boltzmann equation, and on the use of suitable metrics for probability measures. In consequence, we are able to classify the most important feature of the steady wealth distribution, namely the fatness of the Pareto tail, and the dynamical stability of the latter in terms of the model parameters. Our results apply, e.g., to the market model with risky investments [S. Cordier, L. Pareschi, and G. Toscani, J. Stat. Phys. 120, 253 (2005)], and to the model with quenched saving propensities [A. Chatterjee, B. K. Chakrabarti, and S. S. Manna, Physica A 335, 155 (2004)]. Also, we present results from numerical experiments that confirm the theoretical predictions.

  16. 7-lump kinetic model for residual oil catalytic cracking

    Institute of Scientific and Technical Information of China (English)

    XU Ou-guan; SU Hong-ye; MU Sheng-jing; CHU Jian

    2006-01-01

    In this paper a novel 7-lump kinetic model is proposed to describe residual oil catalytic cracking, in which coke is lumped separately for accurate prediction. The reactor block is modeled as a combination of an ideal pipe flow reactor (PFR)and a continuously stirred tank reactor (CSTR). Unit factors are designed to correct the deviation between model predictions and practical plant data and tuned by modified Levenberg-Marquardt algorithm. The parameters estimated are reliable and good agreement between the model predictions and plant observations is observed. The model helps us get good insight into the performance of an industrial riser reactor that would be useful for optimization of residual oil catalytic cracking.

  17. Hybrid programming model for implicit PDE simulations on multicore architectures

    KAUST Repository

    Kaushik, Dinesh K.

    2011-01-01

    The complexity of programming modern multicore processor based clusters is rapidly rising, with GPUs adding further demand for fine-grained parallelism. This paper analyzes the performance of the hybrid (MPI+OpenMP) programming model in the context of an implicit unstructured mesh CFD code. At the implementation level, the effects of cache locality, update management, work division, and synchronization frequency are studied. The hybrid model presents interesting algorithmic opportunities as well: the convergence of linear system solver is quicker than the pure MPI case since the parallel preconditioner stays stronger when hybrid model is used. This implies significant savings in the cost of communication and synchronization (explicit and implicit). Even though OpenMP based parallelism is easier to implement (with in a subdomain assigned to one MPI process for simplicity), getting good performance needs attention to data partitioning issues similar to those in the message-passing case. © 2011 Springer-Verlag.

  18. A U-shaped bioartificial pancreas with rapid glucose-insulin kinetics. In vitro evaluation and kinetic modelling.

    Science.gov (United States)

    Reach, G; Jaffrin, M Y; Desjeux, J F

    1984-08-01

    The lag in insulin release in response to glucose is an obstacle to the development of hybrid pancreatic devices, in which an artificial membrane protects transplanted islets against immune rejection. We designed a U-shaped bioartificial pancreas, in which the blood channel surrounds the islet chamber consisting of two flat membranes; blood circulates successively above the first membrane and then in the reverse direction, below the second membrane. Isolated rat islets were introduced into the chamber, which was perfused with Krebs buffer, and the kinetics of insulin release in response to glucose was determined. During a 20-min, 2.8-20-mM, square-wave glucose stimulation, insulin release in the effluent of the device rose from 0.7 +/- 0.2 to 3.2 +/- 1.0 ng/100 islets/min (P less than 0.05) within 3 min, and reached a maximal level of 12.8 +/- 3.3 ng/100 islets/min at 10 min; 5 min after the return of the glucose concentration to substimulatory level, insulin release dropped from 11.3 +/- 1.5 to 8.0 +/- 1.7 ng/100 islets/min (P less than 0.05), and reached basal value (1.0 +/- 0.2 ng/100 islets/min) 40 min after the end of the stimulation. A 0.1-mM/L/min ramp increase in glucose concentration triggered a significant rise in insulin release (P less than 0.02) when the glucose concentration reached 5.3 +/- 0.2 mM; islets concomitantly perifused within a chamber set up without membrane responded to the same glucose stimulation 5 min earlier. For up to 1000 islets, insulin release in response to glucose was linearly correlated to the number of islets (N = 12, P less than 0.01), indicating that insulin did not significantly inhibit its own secretion in this system. Finally, during glucose stimulation, the insulin concentration in the effluent from the chamber was found to be four times the concentration present at the turning point of the blood channel, suggesting that insulin was transferred into the perfusing medium in part by a countercurrent flux of ultrafiltrate

  19. Development of a hybrid deterministic/stochastic method for 1D nuclear reactor kinetics

    Science.gov (United States)

    Terlizzi, Stefano; Rahnema, Farzad; Zhang, Dingkang; Dulla, Sandra; Ravetto, Piero

    2015-12-01

    A new method has been implemented for solving the time-dependent neutron transport equation efficiently and accurately. This is accomplished by coupling the hybrid stochastic-deterministic steady-state coarse-mesh radiation transport (COMET) method [1,2] with the new predictor-corrector quasi-static method (PCQM) developed at Politecnico di Torino [3]. In this paper, the coupled method is implemented and tested in 1D slab geometry.

  20. Development of a hybrid deterministic/stochastic method for 1D nuclear reactor kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Terlizzi, Stefano; Dulla, Sandra; Ravetto, Piero [Politecnico di Torino, Corso Duca degli Abruzzi, 24 10129, Torino (Italy); Rahnema, Farzad, E-mail: farzad@gatech.edu [Nuclear & Radiological Engineering and Medical Physics Programs, Georgia Institute of Technology, 770 State Street NW, Atlanta, Ga, 30332-0745 (United States); Nuclear & Radiological Engineering and Medical Physics Programs, Georgia Institute of Technology, 770 State Street NW, Atlanta, Ga, 30332-0745 (United States); Zhang, Dingkang [Nuclear & Radiological Engineering and Medical Physics Programs, Georgia Institute of Technology, 770 State Street NW, Atlanta, Ga, 30332-0745 (United States)

    2015-12-31

    A new method has been implemented for solving the time-dependent neutron transport equation efficiently and accurately. This is accomplished by coupling the hybrid stochastic-deterministic steady-state coarse-mesh radiation transport (COMET) method [1,2] with the new predictor-corrector quasi-static method (PCQM) developed at Politecnico di Torino [3]. In this paper, the coupled method is implemented and tested in 1D slab geometry.

  1. Microbially Mediated Kinetic Sulfur Isotope Fractionation: Reactive Transport Modeling Benchmark

    Science.gov (United States)

    Wanner, C.; Druhan, J. L.; Cheng, Y.; Amos, R. T.; Steefel, C. I.; Ajo Franklin, J. B.

    2014-12-01

    Microbially mediated sulfate reduction is a ubiquitous process in many subsurface systems. Isotopic fractionation is characteristic of this anaerobic process, since sulfate reducing bacteria (SRB) favor the reduction of the lighter sulfate isotopologue (S32O42-) over the heavier isotopologue (S34O42-). Detection of isotopic shifts have been utilized as a proxy for the onset of sulfate reduction in subsurface systems such as oil reservoirs and aquifers undergoing uranium bioremediation. Reactive transport modeling (RTM) of kinetic sulfur isotope fractionation has been applied to field and laboratory studies. These RTM approaches employ different mathematical formulations in the representation of kinetic sulfur isotope fractionation. In order to test the various formulations, we propose a benchmark problem set for the simulation of kinetic sulfur isotope fractionation during microbially mediated sulfate reduction. The benchmark problem set is comprised of four problem levels and is based on a recent laboratory column experimental study of sulfur isotope fractionation. Pertinent processes impacting sulfur isotopic composition such as microbial sulfate reduction and dispersion are included in the problem set. To date, participating RTM codes are: CRUNCHTOPE, TOUGHREACT, MIN3P and THE GEOCHEMIST'S WORKBENCH. Preliminary results from various codes show reasonable agreement for the problem levels simulating sulfur isotope fractionation in 1D.

  2. Kinetic modelling of cadmium and lead removal by aquatic mosses

    Directory of Open Access Journals (Sweden)

    R. J. E. Martins

    2014-03-01

    Full Text Available Because biosorption is a low cost and effective method for treating metal-bearing wastewaters, understanding the process kinetics is relevant for design purposes. In the present study, the performance of the aquatic moss Fontinalis antipyretica for removing cadmium and lead from simulated wastewaters has been evaluated. Five kinetic models (first-order, pseudo-first-order, Elovich, modified Ritchie second-order and pseudo-second-order were fitted to the experimental data and compared. Previously, the effect of parameters such as the initial solution pH, contact time, and initial metal ion concentration on biosorption was investigated. The initial pH of the solution was found to have an optimum value in the range of 4.0-6.0. The equilibrium sorption capacity of cadmium and lead by Fontinalis antipyretica increased with the initial metal concentration. For an initial metal concentration of 10 mg L-1, the uptake capacity of the moss, at equilibrium, is the same for both metals (4.8 mg g-1. Nevertheless, when the initial concentration increases up to 100 mg L-1, the uptake of Pb(II was higher than 78%. The pseudo-second order biosorption kinetics provided the better correlation with the experimental data (R² ≥ 0.999.

  3. Kinetic model for astaxanthin aggregation in water-methanol mixtures

    Science.gov (United States)

    Giovannetti, Rita; Alibabaei, Leila; Pucciarelli, Filippo

    2009-07-01

    The aggregation of astaxanthin in hydrated methanol was kinetically studied in the temperature range from 10 °C to 50 °C, at different astaxanthin concentrations and solvent composition. A kinetic model for the formation and transformation of astaxanthin aggregated has been proposed. Spectrophotometric studies showed that monomeric astaxanthin decayed to H-aggregates that after-wards formed J-aggregates when water content was 50% and the temperature lower than 20 °C; at higher temperatures, very stable J-aggregates were formed directly. Monomer formed very stable H-aggregates when the water content was greater than 60%; in these conditions H-aggregates decayed into J-aggregates only when the temperature was at least 50 °C. Through these findings it was possible to establish that the aggregation reactions took place through a two steps consecutive reaction with first order kinetic constants and that the values of these depended on the solvent composition and temperature.

  4. A structured modeling approach for dynamic hybrid fuzzy-first principles models

    NARCIS (Netherlands)

    Lith, van Pascal F.; Betlem, Ben H.L.; Roffel, Brian

    2002-01-01

    Hybrid fuzzy-first principles models can be attractive if a complete physical model is difficult to derive. These hybrid models consist of a framework of dynamic mass and energy balances, supplemented with fuzzy submodels describing additional equations, such as mass transformation and transfer rate

  5. Performance of Hybrid NbTiN-Al Microwave Kinetic Inductance Detectors as Direct Detectors for Sub-millimeter Astronomy

    CERN Document Server

    Janssen, R M J; Endo, A; Ferrari, L; Yates, S J C; Baryshev, A M; Klapwijk, T M

    2014-01-01

    In the next decades millimeter and sub-mm astronomy requires large format imaging arrays and broad-band spectrometers to complement the high spatial and spectral resolution of the Atacama Large Millimeter/sub-millimeter Array. The desired sensors for these instruments should have a background limited sensitivity and a high optical efficiency and enable arrays thousands of pixels in size. Hybrid microwave kinetic inductance detectors consisting of NbTiN and Al have shown to satisfy these requirements. We present the second generation hybrid NbTiN-Al MKIDs, which are photon noise limited in both phase and amplitude readout for loading levels $P_{850GHz} \\geq 10$ fW. Thanks to the increased responsivity, the photon noise level achieved in phase allows us to simultaneously read out approximately 8000 pixels using state-of-the-art electronics. In addition, the choice of superconducting materials and the use of a Si lens in combination with a planar antenna gives these resonators the flexibility to operate within t...

  6. Nuclear Hybrid Energy Systems FY16 Modeling Efforts at ORNL

    Energy Technology Data Exchange (ETDEWEB)

    Cetiner, Sacit M. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Greenwood, Michael Scott [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Harrison, Thomas J. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Qualls, A. L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Guler Yigitoglu, Askin [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Fugate, David W. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2016-09-01

    A nuclear hybrid system uses a nuclear reactor as the basic power generation unit. The power generated by the nuclear reactor is utilized by one or more power customers as either thermal power, electrical power, or both. In general, a nuclear hybrid system will couple the nuclear reactor to at least one thermal power user in addition to the power conversion system. The definition and architecture of a particular nuclear hybrid system is flexible depending on local markets needs and opportunities. For example, locations in need of potable water may be best served by coupling a desalination plant to the nuclear system. Similarly, an area near oil refineries may have a need for emission free hydrogen production. A nuclear hybrid system expands the nuclear power plant from its more familiar central power station role by diversifying its immediately and directly connected customer base. The definition, design, analysis, and optimization work currently performed with respect to the nuclear hybrid systems represents the work of three national laboratories. Idaho National Laboratory (INL) is the lead lab working with Argonne National Laboratory (ANL) and Oak Ridge National Laboratory. Each laboratory is providing modeling and simulation expertise for the integration of the hybrid system.

  7. Prediction of melting temperatures in fluorescence in situ hybridization (FISH) procedures using thermodynamic models.

    Science.gov (United States)

    Fontenete, Sílvia; Guimarães, Nuno; Wengel, Jesper; Azevedo, Nuno Filipe

    2016-01-01

    The thermodynamics and kinetics of DNA hybridization, i.e. the process of self-assembly of one, two or more complementary nucleic acid strands, has been studied for many years. The appearance of the nearest-neighbor model led to several theoretical and experimental papers on DNA thermodynamics that provide reasonably accurate thermodynamic information on nucleic acid duplexes and allow estimation of the melting temperature. Because there are no thermodynamic models specifically developed to predict the hybridization temperature of a probe used in a fluorescence in situ hybridization (FISH) procedure, the melting temperature is used as a reference, together with corrections for certain compounds that are used during FISH. However, the quantitative relation between melting and experimental FISH temperatures is poorly described. In this review, various models used to predict the melting temperature for rRNA targets, for DNA oligonucleotides and for nucleic acid mimics (chemically modified oligonucleotides), will be addressed in detail, together with a critical assessment of how this information should be used in FISH.

  8. MODEL OF LASER-TIG HYBRID WELDING HEAT SOURCE

    Institute of Scientific and Technical Information of China (English)

    Chen Yanbin; Li Liqun; Feng Xiaosong; Fang Junfei

    2004-01-01

    The welding mechanism of laser-TIG hybrid welding process is analyzed. With the variation of arc current, the welding process is divided into two patterns: deep-penetration welding and heat conductive welding. The heat flow model of hybrid welding is presented. As to deep-penetration welding, the heat source includes a surface heat flux and a volume heat flux. The heat source of heat conductive welding is composed of two Gaussian distribute surface heat sources. With this heat source model, a temperature field is calculated. The finite element code MARC is employed for this purpose. The calculation results show a good agreement with the experimental data.

  9. Kinetic Model for 1D aggregation of yeast ``prions''

    Science.gov (United States)

    Kunes, Kay; Cox, Daniel; Singh, Rajiv

    2004-03-01

    Mammalian prion proteins (PrP) are of public health interest because of mad cow and chronic wasting diseases. Yeast have proteins which can undergo similar reconformation and aggregation processes to PrP; yeast forms are simpler to experimentally study and model. Recent in vitro studies of the SUP35 protein(1), showed long aggregates and pure exponential growth of the misfolded form. To explain this data, we have extended a previous model of aggregation kinetics(2). The model assumes reconformation only upon aggregation, and includes aggregate fissioning and an initial nucleation barrier. We find for sufficiently small nucleation rates or seeding by small dimer concentrations that we can achieve the requisite exponential growth and long aggregates. We will compare to a more realistic stochastic kinetics model and present prelimary attempts to describe recent experiments on SUP35 strains. *-Supported by U.S. Army Congressionally Mandated Research Fund. 1) P. Chien and J.S. Weissman, Nature 410, 223 (2001); http://online.kitp.ucsb.edu/online/bionet03/collins/. 2) J. Masel, V.A.> Jansen, M.A. Nowak, Biophys. Chem. 77, 139 (1999).

  10. Economic inequality and mobility in kinetic models for social sciences

    Science.gov (United States)

    Letizia Bertotti, Maria; Modanese, Giovanni

    2016-10-01

    Statistical evaluations of the economic mobility of a society are more difficult than measurements of the income distribution, because they require to follow the evolution of the individuals' income for at least one or two generations. In micro-to-macro theoretical models of economic exchanges based on kinetic equations, the income distribution depends only on the asymptotic equilibrium solutions, while mobility estimates also involve the detailed structure of the transition probabilities of the model, and are thus an important tool for assessing its validity. Empirical data show a remarkably general negative correlation between economic inequality and mobility, whose explanation is still unclear. It is therefore particularly interesting to study this correlation in analytical models. In previous work we investigated the behavior of the Gini inequality index in kinetic models in dependence on several parameters which define the binary interactions and the taxation and redistribution processes: saving propensity, taxation rates gap, tax evasion rate, welfare means-testing etc. Here, we check the correlation of mobility with inequality by analyzing the mobility dependence from the same parameters. According to several numerical solutions, the correlation is confirmed to be negative.

  11. Determination of inhibition in the enzymatic hydrolysis of cellobiose using hybrid neural modeling

    Directory of Open Access Journals (Sweden)

    F. C. Corazza

    2005-03-01

    Full Text Available Neural networks and hybrid models were used to study substrate and product inhibition observed in the enzymatic hydrolysis of cellobiose at 40ºC, 50ºC and 55ºC, pH 4.8, using cellobiose solutions with or without the addition of exogenous glucose. Firstly, the initial velocity method and nonlinear fitting with StatisticaÒ were used to determine the kinetic parameters for either the uncompetitive or the competitive substrate inhibition model at a negligible product concentration and cellobiose from 0.4 to 2.0 g/L. Secondly, for six different models of substrate and product inhibitions and data for low to high cellobiose conversions in a batch reactor, neural networks were used for fitting the product inhibition parameter to the mass balance equations derived for each model. The two models found to be best were: 1 noncompetitive inhibition by substrate and competitive by product and 2 uncompetitive inhibition by substrate and competitive by product; however, these models’ correlation coefficients were quite close. To distinguish between them, hybrid models consisting of neural networks and first principle equations were used to select the best inhibition model based on the smallest norm observed, and the model with noncompetitive inhibition by substrate and competitive inhibition by product was shown to be the best predictor of cellobiose hydrolysis reactor behavior.

  12. Kinetic modelling of cytochrome c adsorption on SBA-15.

    Science.gov (United States)

    Yokogawa, Yoshiyuki; Yamauchi, Rie; Saito, Akira; Yamato, Yuta; Toma, Takeshi

    2017-01-01

    The adsorption capacity of mesoporous silicate (MPS) materials as an adsorbent for protein adsorption from the aqueous phase and the mechanism of the adsorption processes by comparative analyses of the applicability of five kinetic transfer models, pseudo-first-order model, pseudo-second-order model, Elovich kinetic model, Bangham's equation model, and intraparticle diffusion model, were investigated. A mixture of tetraethyl orthosilicate (TEOS) and triblock copolymer as a template was stirred, hydrothermally treated to form the mesoporous SBA-15 structure, and heat-treated at 550°C to form the MPS material, SBA-15. The synthesized SBA-15 was immersed in a phosphate buffered saline (PBS) solution containing cytochrome c for 2, 48, and 120 hours at 4°C. The TEM observations of proteins on/in mesoporous SBA-15 revealed the protein behaviors. The holes of the MPS materials were observed to overlap those of the stained proteins for the first 2 hours of immersion. The stained proteins were observed between primary particles and partly inside the mesoporous channels in the MPS material when it had been immersed for 48 hours. For MPS when it had been immersed for 120 hours, stained proteins were observed in almost all meso-scale channels of MPS. The time profiles for adsorption of proteins can be described well by Bangham's equation model and the intraparticle diffusion model. The Bangham's equation model is based on the assumption that pore diffusion was the only rate controlling step during adsorption, whose contribution to the overall mechanism of cytochrome c adsorption on SBA-15 should not be neglected. The kinetic curves obtained from the experiment for cytochrome c adsorption on SBA-15 could show the three steps: the initial rapid increase of the adsorbed amount of cytochrome c, the second gradual increase, and the final equilibrium stage. These three adsorption steps can be interpreted well by the multi-linearity of the intraparticle diffusion model

  13. Hybrid models for the simulation of microstructural evolution influenced by coupled, multiple physical processes

    Energy Technology Data Exchange (ETDEWEB)

    Tikare, Veena [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Hernandez-Rivera, Efrain [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Madison, Jonathan D. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Holm, Elizabeth Ann [Carnegie Mellon Univ., Pittsburgh, PA (United States); Patterson, Burton R. [Univ. of Florida, Gainesville, FL (United States). Dept. of Materials Science and Engineering; Homer, Eric R. [Brigham Young Univ., Provo, UT (United States). Dept. of Mechanical Engineering

    2013-09-01

    Most materials microstructural evolution processes progress with multiple processes occurring simultaneously. In this work, we have concentrated on the processes that are active in nuclear materials, in particular, nuclear fuels. These processes are coarsening, nucleation, differential diffusion, phase transformation, radiation-induced defect formation and swelling, often with temperature gradients present. All these couple and contribute to evolution that is unique to nuclear fuels and materials. Hybrid model that combines elements from the Potts Monte Carlo, phase-field models and others have been developed to address these multiple physical processes. These models are described and applied to several processes in this report. An important feature of the models developed are that they are coded as applications within SPPARKS, a Sandiadeveloped framework for simulation at the mesoscale of microstructural evolution processes by kinetic Monte Carlo methods. This makes these codes readily accessible and adaptable for future applications.

  14. Investigation of kinetics model of dc reactive sputtering

    Institute of Scientific and Technical Information of China (English)

    朱圣龙; 王福会; 吴维叓

    1996-01-01

    A novel physical sputtering kinetics model for reactive sputtering is presented.Reactive gas gettering effects and interactions among the characteristic parameters have been taken into account in the model.The data derived from the model accorded fairly well with experimental results.The relationship between the values of initial oxide coverage on the target and the ready states was depicted in the model.This relationship gives reasons for the difference of the threshold of reactive gas fluxes (Q) from the metal sputtering region to the oxide sputtering region and in reverse direction.The discontinuities in oxide coverage on the target surface (θ) versus reactive gas fluxes (Q) are referred to as the effects of reactive gas partial pressure (p) upon the forming rates of oxide on the surfaces of target (V0).The diversity of the oxygen flux threshold results from the variance of the initial values of oxide coverage on target.

  15. Modeling of hybrid vehicle fuel economy and fuel engine efficiency

    Science.gov (United States)

    Wu, Wei

    "Near-CV" (i.e., near-conventional vehicle) hybrid vehicles, with an internal combustion engine, and a supplementary storage with low-weight, low-energy but high-power capacity, are analyzed. This design avoids the shortcoming of the "near-EV" and the "dual-mode" hybrid vehicles that need a large energy storage system (in terms of energy capacity and weight). The small storage is used to optimize engine energy management and can provide power when needed. The energy advantage of the "near-CV" design is to reduce reliance on the engine at low power, to enable regenerative braking, and to provide good performance with a small engine. The fuel consumption of internal combustion engines, which might be applied to hybrid vehicles, is analyzed by building simple analytical models that reflect the engines' energy loss characteristics. Both diesel and gasoline engines are modeled. The simple analytical models describe engine fuel consumption at any speed and load point by describing the engine's indicated efficiency and friction. The engine's indicated efficiency and heat loss are described in terms of several easy-to-obtain engine parameters, e.g., compression ratio, displacement, bore and stroke. Engine friction is described in terms of parameters obtained by fitting available fuel measurements on several diesel and spark-ignition engines. The engine models developed are shown to conform closely to experimental fuel consumption and motored friction data. A model of the energy use of "near-CV" hybrid vehicles with different storage mechanism is created, based on simple algebraic description of the components. With powertrain downsizing and hybridization, a "near-CV" hybrid vehicle can obtain a factor of approximately two in overall fuel efficiency (mpg) improvement, without considering reductions in the vehicle load.

  16. Study on Lumped Kinetic Model for FDFCC II. Validation and Prediction of Model

    Institute of Scientific and Technical Information of China (English)

    Wu Feiyue; Weng Huixin; Luo Shixian

    2008-01-01

    On the basis of formulating the 9-lump kinetic model for gasoline catalytic upgrading and the 12-lump kinetic model for heavy oil FCC, this paper is aimed at development of a combined kinetic model for a typical FDFCC process after analyzing the coupled relationship and combination of these two models. The model is also verified by using commercial data, the results of which showed that the model can better predict the product yields and their quality, with the relative errors between the main products of the unit and commercial data being less than five percent. Furthermore, the combined model is used to predict and optimize the operating conditions for gasoline riser and heavy oil riser in FDFCC. So this paper can offer some guidance for the processing of FDFCC and is instructive to model research and development of such multi-reactor process and combined process.

  17. Adequacy indices for dialysis in acute renal failure: kinetic modeling.

    Science.gov (United States)

    Debowska, Malgorzata; Lindholm, Bengt; Waniewski, Jacek

    2010-05-01

    Many aspects of the management of renal replacement therapy in acute renal failure (ARF), including the appropriate assessment of dialysis adequacy, remain unresolved, because ARF patients often are not in a metabolic steady state. The aim of this study was to evaluate a system of adequacy indices for dialysis in ARF patients using urea and creatinine kinetic modeling. Kinetic modeling was performed for two different fictitious patients (A and B) with characteristics described by the average parameters for two patient groups and for two blood purification treatments: sustained low efficiency daily dialysis (SLEDD) in Patient A and continuous venovenous hemofiltration (CVVH) in Patient B, based on data from a clinical report. Urea and creatinine generation rates were estimated according to the clinical data on the solute concentrations in blood. Then, using estimated generation rates, two hypothetical treatments were simulated, CVVH in Patient A and SLEDD in Patient B. KT/V, fractional solute removal (FSR) and equivalent renal clearance (EKR) were calculated according to the definitions developed for metabolically unstable patients. CVVH appeared as being more effective than SLEDD because KT/V, FSR, and EKR were higher for CVVH than SLEDD in Patients A and B. Creatinine KT/V, FSR, and EKR were lower and well correlated to the respective indices for urea. Urea and creatinine generation rates were overestimated more than twice in Patient A and by 30-40% in Patient B if calculated assuming the metabolically stable state than if estimated by kinetic modeling. Adequacy indices and solute generation rates for ARF patients should be estimated using the definition for unsteady metabolic state. EKR and FSR were higher for urea and creatinine with CVVH than with SLEDD, because of higher K.T and minimized compartmental effects for CVVH.

  18. Kinetics of solid state phase transformations: Measurement and modelling of some basic issues

    Indian Academy of Sciences (India)

    S Raju; E Mohandas

    2010-01-01

    A brief review of the issues involved in modelling of the solid state transformation kinetics is presented. The fact that apart from the standard thermodynamic parameters, certain path variables like heating or cooling rate can also exert a crucial influence on the kinetic outcome is stressed. The kinetic specialties that are intrinsic to phase changes proceeding under varying thermal history are enumerated. A simple and general modelling methodology for understanding the kinetics of non-isothermal transformations is outlined.

  19. Tracer kinetic modelling in MRI: estimating perfusion and capillary permeability

    Science.gov (United States)

    Sourbron, S. P.; Buckley, D. L.

    2012-01-01

    The tracer-kinetic models developed in the early 1990s for dynamic contrast-enhanced MRI (DCE-MRI) have since become a standard in numerous applications. At the same time, the development of MRI hardware has led to increases in image quality and temporal resolution that reveal the limitations of the early models. This in turn has stimulated an interest in the development and application of a second generation of modelling approaches. They are designed to overcome these limitations and produce additional and more accurate information on tissue status. In particular, models of the second generation enable separate estimates of perfusion and capillary permeability rather than a single parameter Ktrans that represents a combination of the two. A variety of such models has been proposed in the literature, and development in the field has been constrained by a lack of transparency regarding terminology, notations and physiological assumptions. In this review, we provide an overview of these models in a manner that is both physically intuitive and mathematically rigourous. All are derived from common first principles, using concepts and notations from general tracer-kinetic theory. Explicit links to their historical origins are included to allow for a transfer of experience obtained in other fields (PET, SPECT, CT). A classification is presented that reveals the links between all models, and with the models of the first generation. Detailed formulae for all solutions are provided to facilitate implementation. Our aim is to encourage the application of these tools to DCE-MRI by offering researchers a clearer understanding of their assumptions and requirements.

  20. A Photochemical Kinetic Model for Solid Dosage Forms.

    Science.gov (United States)

    Carvalho, Thiago C; La Cruz, Thomas E; Tabora, Jose E

    2017-08-20

    Photochemical kinetics models for pharmaceutical compounds in solution have been extensively investigated, but not in solid phase upon exposure to different light sources. The objective of this study was to develop a mathematical model to describe the solid state photodegradation of pharmaceutical powder materials under different area/volumetric scales and light exposure conditions. The model considered the previous formalism presented for photodegradation kinetics in solution phase with important elements applied to static powder material being irradiated with a polychromatic light source. The model also included the influence of optical phenomena (i.e. reflectance, scattering factors, etc.) by applying Beer-Lambert law to light attenuation, including effects of powder density. Drug substance and drug product intermediates (blends and tablet cores) were exposed to different light sources and intensities. The model reasonably predicted the photodegradation levels of powder beds of drug substance and drug product intermediates under white and yellow lights with intensities around 5 to 11 kLux. Importantly, the model estimates demonstrated that the reciprocity law for photoreactions was held. Further model evaluation showed that, due to light attenuation, the powder bed is in virtual darkness at cake depths greater than 500 μm. At 100 μm, the photodegradation of the investigated compound is expected to be close to 100% in 10 days under white fluorescent halophosphate light at 9.5 kLux. For tablets, defining the volume over exposed surface area ratio is more challenging. Nevertheless, the model can consider a bracket between worst and best cases to provide a reasonable photodegradation estimate. This tool can be significantly leveraged to simulate different light exposure scenarios while assessing photostability risk in order to define appropriate Control Strategy in manufacturing. Copyright © 2017. Published by Elsevier B.V.

  1. Model-free kinetics applied to sugarcane bagasse combustion

    Energy Technology Data Exchange (ETDEWEB)

    Ramajo-Escalera, B.; Espina, A.; Garcia, J.R. [Department of Organic and Inorganic Chemistry, University of Oviedo, 33006 Oviedo (Spain); Sosa-Arnao, J.H. [Mechanical Engineering Faculty, State University of Campinas (UNICAMP), P.O. Box 6122, 13083-970 Campinas, SP (Brazil); Nebra, S.A. [Interdisciplinary Center of Energy Planning, State University of Campinas (UNICAMP), R. Shigeo Mori 2013, 13083-770 Campinas, SP (Brazil)

    2006-09-15

    Vyazovkin's model-free kinetic algorithms were applied to determine conversion, isoconversion and apparent activation energy to both dehydration and combustion of sugarcane bagasse. Three different steps were detected with apparent activation energies of 76.1+/-1.7, 333.3+/-15.0 and 220.1+/-4.0kJ/mol in the conversion range of 2-5%, 15-60% and 70-90%, respectively. The first step is associated with the endothermic process of drying and release of water. The others correspond to the combustion (and carbonization) of organic matter (mainly cellulose, hemicellulose and lignin) and the combustion of the products of pyrolysis. (author)

  2. Fluctuation dissipation ratio in the one dimensional kinetic Ising model

    OpenAIRE

    Lippiello, E.; Zannetti, M.

    2000-01-01

    The exact relation between the response function $R(t,t^{\\prime})$ and the two time correlation function $C(t,t^{\\prime})$ is derived analytically in the one dimensional kinetic Ising model subjected to a temperature quench. The fluctuation dissipation ratio $X(t,t^{\\prime})$ is found to depend on time through $C(t,t^{\\prime})$ in the time region where scaling $C(t,t^{\\prime}) = f(t/t^{\\prime})$ holds. The crossover from the nontrivial form $X(C(t,t^{\\prime}))$ to $X(t,t^{\\prime}) \\equiv 1$ t...

  3. Large Scale Simulations of the Kinetic Ising Model

    Science.gov (United States)

    Münkel, Christian

    We present Monte Carlo simulation results for the dynamical critical exponent z of the two- and three-dimensional kinetic Ising model. The z-values were calculated from the magnetization relaxation from an ordered state into the equilibrium state at Tc for very large systems with up to (169984)2 and (3072)3 spins. To our knowledge, these are the largest Ising-systems simulated todate. We also report the successful simulation of very large lattices on a massively parallel MIMD computer with high speedups of approximately 1000 and an efficiency of about 0.93.

  4. Kinetic Relations for a Lattice Model of Phase Transitions

    Science.gov (United States)

    Schwetlick, Hartmut; Zimmer, Johannes

    2012-11-01

    The aim of this article is to analyse travelling waves for a lattice model of phase transitions, specifically the Fermi-Pasta-Ulam chain with piecewise quadratic interaction potential. First, for fixed, sufficiently large subsonic wave speeds, we rigorously prove the existence of a family of travelling wave solutions. Second, it is shown that this family of solutions gives rise to a kinetic relation which depends on the jump in the oscillatory energy in the solution tails. Third, our constructive approach provides a very good approximate travelling wave solution.

  5. A generic 3D kinetic model of gene expression

    Science.gov (United States)

    Zhdanov, Vladimir

    2012-04-01

    Recent experiments show that mRNAs and proteins can be localized both in prokaryotic and eukaryotic cells. To describe such situations, I present a 3D mean-field kinetic model aimed primarily at gene expression in prokaryotic cells, including the formation of mRNA, its translation into protein, and slow diffusion of these species. Under steady-state conditions, the mRNA and protein spatial distribution is described by simple exponential functions. The protein concentration near the gene transcribed into mRNA is shown to depend on the protein and mRNA diffusion coefficients and degradation rate constants.

  6. Kinetic mixing effect in the 3 -3 -1 -1 model

    Science.gov (United States)

    Dong, P. V.; Si, D. T.

    2016-06-01

    We show that the mixing effect of the neutral gauge bosons in the 3 -3 -1 -1 model comes from two sources. The first one is due to the 3 -3 -1 -1 gauge symmetry breaking as usual, whereas the second one results from the kinetic mixing between the gauge bosons of U (1 )X and U (1 )N groups, which are used to determine the electric charge and baryon minus lepton numbers, respectively. Such mixings modify the ρ -parameter and the known couplings of Z with fermions. The constraints that arise from flavor-changing neutral currents due to the gauge boson mixings and nonuniversal fermion generations are also given.

  7. Performance Modeling of Hybrid MPI/OpenMP Scientific Applications on Large-scale Multicore Cluster Systems

    KAUST Repository

    Wu, Xingfu

    2011-08-01

    In this paper, we present a performance modeling framework based on memory bandwidth contention time and a parameterized communication model to predict the performance of OpenMP, MPI and hybrid applications with weak scaling on three large-scale multicore clusters: IBM POWER4, POWER5+ and Blue Gene/P, and analyze the performance of these MPI, OpenMP and hybrid applications. We use STREAM memory benchmarks to provide initial performance analysis and model validation of MPI and OpenMP applications on these multicore clusters because the measured sustained memory bandwidth can provide insight into the memory bandwidth that a system should sustain on scientific applications with the same amount of workload per core. In addition to using these benchmarks, we also use a weak-scaling hybrid MPI/OpenMP large-scale scientific application: Gyro kinetic Toroidal Code in magnetic fusion to validate our performance model of the hybrid application on these multicore clusters. The validation results for our performance modeling method show less than 7.77% error rate in predicting the performance of hybrid MPI/OpenMP GTC on up to 512 cores on these multicore clusters. © 2011 IEEE.

  8. Warped Higgsless Models with IR-Brane Kinetic Terms

    CERN Document Server

    Davoudiasl, H; Lillie, Benjamin Huntington; Rizzo, T G

    2004-01-01

    We examine a warped Higgsless $SU(2)_L\\times SU(2)_R\\times U(1)_{B-L}$ model in 5--$d$ with IR(TeV)--brane kinetic terms. It is shown that adding a brane term for the $U(1)_{B-L}$ gauge field does not affect the scale ($\\sim 2-3$ TeV) where perturbative unitarity in $W_L^+ W_L^- \\to W_L^+ W_L^-$ is violated. This term could, however, enhance the agreement of the model with the precision electroweak data. In contrast, the inclusion of a kinetic term corresponding to the $SU(2)_D$ custodial symmetry of the theory delays the unitarity violation in $W_L^\\pm$ scattering to energy scales of $\\sim 6-7$ TeV for a significant fraction of the parameter space. This is about a factor of 4 improvement compared to the corresponding scale of unitarity violation in the Standard Model without a Higgs. We also show that null searches for extra gauge bosons at the Tevatron and for contact interactions at LEP II place non-trivial bounds on the size of the IR-brane terms.

  9. Kinetic modeling of 3D equilibria in a tokamak

    Science.gov (United States)

    Albert, C. G.; Heyn, M. F.; Kasilov, S. V.; Kernbichler, W.; Martitsch, A. F.; Runov, A. M.

    2016-11-01

    External resonant magnetic perturbations (RMPs) can modify the magnetic topology in a tokamak. In this case the magnetic field cannot generally be described by ideal MHD equilibrium equations in the vicinity of resonant magnetic surfaces where parallel and perpendicular relaxation timescales are comparable. Usually, resistive MHD models are used to describe these regions. In the present work, a kinetic model is used for this purpose. Within this model, plasma response, current and charge density are computed with help of a Monte Carlo method, where guiding center orbit equations are solved using a semianalytical geometrical integrator. Besides its higher efficiency in comparison to usual integrators this method is not sensitive to noise in field quantities. The computed charges and currents are used to calculate the electromagnetic field with help of a finite element solver. A preconditioned iterative scheme is applied to search for a self-consistent solution. The discussed method is aimed at the nonlinear kinetic description of RMPs in experiments on Edge Localized Mode (ELM) mitigation by external perturbation coil systems without simplification of the device geometry.

  10. The innovative concept of three-dimensional hybrid receptor modeling

    Science.gov (United States)

    Stojić, A.; Stanišić Stojić, S.

    2017-09-01

    The aim of this study was to improve the current understanding of air pollution transport processes at regional and long-range scale. For this purpose, three-dimensional (3D) potential source contribution function and concentration weighted trajectory models, as well as new hybrid receptor model, concentration weighted boundary layer (CWBL), which uses a two-dimensional grid and a planetary boundary layer height as a frame of reference, are presented. The refined approach to hybrid receptor modeling has two advantages. At first, it considers whether each trajectory endpoint meets the inclusion criteria based on planetary boundary layer height, which is expected to provide a more realistic representation of the spatial distribution of emission sources and pollutant transport pathways. Secondly, it includes pollutant time series preprocessing to make hybrid receptor models more applicable for suburban and urban locations. The 3D hybrid receptor models presented herein are designed to identify altitude distribution of potential sources, whereas CWBL can be used for analyzing the vertical distribution of pollutant concentrations along the transport pathway.

  11. Fatigue reliability based on residual strength model with hybrid uncertain parameters

    Institute of Scientific and Technical Information of China (English)

    Jun Wang; Zhi-Ping Qiu

    2012-01-01

    The aim of this paper is to evaluate the fatigue reliability with hybrid uncertain parameters based on a residual strength model.By solving the non-probabilistic setbased reliability problem and analyzing the reliability with randomness,the fatigue reliability with hybrid parameters can be obtained.The presented hybrid model can adequately consider all uncertainties affecting the fatigue reliability with hybrid uncertain parameters.A comparison among the presented hybrid model,non-probabilistic set-theoretic model and the conventional random model is made through two typical numerical examples.The results show that the presented hybrid model,which can ensure structural security,is effective and practical.

  12. Battery thermal models for hybrid vehicle simulations

    Science.gov (United States)

    Pesaran, Ahmad A.

    This paper summarizes battery thermal modeling capabilities for: (1) an advanced vehicle simulator (ADVISOR); and (2) battery module and pack thermal design. The National Renewable Energy Laboratory's (NREL's) ADVISOR is developed in the Matlab/Simulink environment. There are several battery models in ADVISOR for various chemistry types. Each one of these models requires a thermal model to predict the temperature change that could affect battery performance parameters, such as resistance, capacity and state of charges. A lumped capacitance battery thermal model in the Matlab/Simulink environment was developed that included the ADVISOR battery performance models. For thermal evaluation and design of battery modules and packs, NREL has been using various computer aided engineering tools including commercial finite element analysis software. This paper will discuss the thermal ADVISOR battery model and its results, along with the results of finite element modeling that were presented at the workshop on "Development of Advanced Battery Engineering Models" in August 2001.

  13. 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

  14. Kinetic and Stochastic Models of 1D yeast ``prions"

    Science.gov (United States)

    Kunes, Kay

    2005-03-01

    Mammalian prion proteins (PrP) are of public health interest because of mad cow and chronic wasting diseases. Yeasts have proteins, which can undergo similar reconformation and aggregation processes to PrP; yeast ``prions" are simpler to experimentally study and model. Recent in vitro studies of the SUP35 protein (1), showed long aggregates and pure exponential growth of the misfolded form. To explain this data, we have extended a previous model of aggregation kinetics along with our own stochastic approach (2). Both models assume reconformation only upon aggregation, and include aggregate fissioning and an initial nucleation barrier. We find for sufficiently small nucleation rates or seeding by small dimer concentrations that we can achieve the requisite exponential growth and long aggregates.

  15. The Origin of the RNA World a Kinetic Model

    CERN Document Server

    Wattis, J A D; Wattis, Jonathan A. D.; Coveney, Peter V.

    1999-01-01

    The aims of this paper are to propose, construct and analyse microscopic kinetic models for the emergence of long chains of RNA from monomeric beta-D-ribonucleotide precursors in prebiotic circumstances. Our theory starts out from similar but more general chemical assumptions to those of Eigen, namely that catalytic replication can lead to a large population of long chains. In particular, our models incorporate the possibility of (i) direct chain growth, (ii) template-assisted synthesis and (iii) catalysis by RNA replicase ribozymes, all with varying degrees of efficiency. However, in our models the reaction mechanisms are kept `open'; we do not assume the existence of closed hypercycles which sustain a population of long chains. Rather it is the feasibility of the initial emergence of a self-sustaining set of RNA chains from monomeric nucleotides which is our prime concern. We confront directly the central nonlinear features of the problem, which have often been overlooked in previous studies. Our detailed m...

  16. Hybrid Scheduling Model for Independent Grid Tasks

    Directory of Open Access Journals (Sweden)

    J. Shanthini

    2015-01-01

    Full Text Available Grid computing facilitates the resource sharing through the administrative domains which are geographically distributed. Scheduling in a distributed heterogeneous environment is intrinsically very hard because of the heterogeneous nature of resource collection. Makespan and tardiness are two different measures of scheduling, and many of the previous researches concentrated much on reduction of makespan, which measures the machine utilization. In this paper, we propose a hybrid scheduling algorithm for scheduling independent grid tasks with the objective of reducing total weighted tardiness of grid tasks. Tardiness is to measure the due date performance, which has a direct impact on cost for executing the jobs. In this paper we propose BG_ATC algorithm which is a combination of best gap (BG search and Apparent Tardiness Cost (ATC indexing algorithm. Furthermore, we implemented these two algorithms in two different phases of the scheduling process. In addition to that, the comparison was made on results with various benchmark algorithms and the experimental results show that our algorithm outperforms the benchmark algorithms.

  17. Hybrid Scheduling Model for Independent Grid Tasks.

    Science.gov (United States)

    Shanthini, J; Kalaikumaran, T; Karthik, S

    2015-01-01

    Grid computing facilitates the resource sharing through the administrative domains which are geographically distributed. Scheduling in a distributed heterogeneous environment is intrinsically very hard because of the heterogeneous nature of resource collection. Makespan and tardiness are two different measures of scheduling, and many of the previous researches concentrated much on reduction of makespan, which measures the machine utilization. In this paper, we propose a hybrid scheduling algorithm for scheduling independent grid tasks with the objective of reducing total weighted tardiness of grid tasks. Tardiness is to measure the due date performance, which has a direct impact on cost for executing the jobs. In this paper we propose BG_ATC algorithm which is a combination of best gap (BG) search and Apparent Tardiness Cost (ATC) indexing algorithm. Furthermore, we implemented these two algorithms in two different phases of the scheduling process. In addition to that, the comparison was made on results with various benchmark algorithms and the experimental results show that our algorithm outperforms the benchmark algorithms.

  18. Upper D region chemical kinetic modeling of LORE relaxation times

    Science.gov (United States)

    Gordillo-Vázquez, F. J.; Luque, A.; Haldoupis, C.

    2016-04-01

    The recovery times of upper D region electron density elevations, caused by lightning-induced electromagnetic pulses (EMP), are modeled. The work was motivated from the need to understand a recently identified narrowband VLF perturbation named LOREs, an acronym for LOng Recovery Early VLF events. LOREs associate with long-living electron density perturbations in the upper D region ionosphere; they are generated by strong EMP radiated from large peak current intensities of ±CG (cloud to ground) lightning discharges, known also to be capable of producing elves. Relaxation model scenarios are considered first for a weak enhancement in electron density and then for a much stronger one caused by an intense lightning EMP acting as an impulsive ionization source. The full nonequilibrium kinetic modeling of the perturbed mesosphere in the 76 to 92 km range during LORE-occurring conditions predicts that the electron density relaxation time is controlled by electron attachment at lower altitudes, whereas above 79 km attachment is balanced totally by associative electron detachment so that electron loss at these higher altitudes is controlled mainly by electron recombination with hydrated positive clusters H+(H2O)n and secondarily by dissociative recombination with NO+ ions, a process which gradually dominates at altitudes >88 km. The calculated recovery times agree fairly well with LORE observations. In addition, a simplified (quasi-analytic) model build for the key charged species and chemical reactions is applied, which arrives at similar results with those of the full kinetic model. Finally, the modeled recovery estimates for lower altitudes, that is <79 km, are in good agreement with the observed short recovery times of typical early VLF events, which are known to be associated with sprites.

  19. Kinetic model of sucrose accumulation in maturing sugarcane culm tissue.

    Science.gov (United States)

    Uys, Lafras; Botha, Frederik C; Hofmeyr, Jan-Hendrik S; Rohwer, Johann M

    2007-01-01

    Biochemically, it is not completely understood why or how commercial varieties of sugarcane (Saccharum officinarum) are able to accumulate sucrose in high concentrations. Such concentrations are obtained despite the presence of sucrose synthesis/breakdown cycles (futile cycling) in the culm of the storage parenchyma. Given the complexity of the process, kinetic modelling may help to elucidate the factors governing sucrose accumulation or direct the design of experimental optimisation strategies. This paper describes the extension of an existing model of sucrose accumulation (Rohwer, J.M., Botha, F.C., 2001. Analysis of sucrose accumulation in the sugar cane culm on the basis of in vitro kinetic data. Biochem. J. 358, 437-445) to account for isoforms of sucrose synthase and fructokinase, carbon partitioning towards fibre formation, and the glycolytic enzymes phosphofructokinase (PFK), pyrophosphate-dependent PFK and aldolase. Moreover, by including data on the maximal activity of the enzymes as measured in different internodes, a growth model was constructed that describes the metabolic behaviour as sugarcane parenchymal tissue matures from internodes 3-10. While there was some discrepancy between modelled and experimentally determined steady-state sucrose concentrations in the cytoplasm, steady-state fluxes showed a better fit. The model supports a hypothesis of vacuolar sucrose accumulation against a concentration gradient. A detailed metabolic control analysis of sucrose synthase showed that each isoform has a unique control profile. Fructose uptake by the cell and sucrose uptake by the vacuole had a negative control on the futile cycling of sucrose and a positive control on sucrose accumulation, while the control profile for neutral invertase was reversed. When the activities of these three enzymes were changed from their reference values, the effects on futile cycling and sucrose accumulation were amplified. The model can be run online at the JWS Online

  20. Reduced Models in Chemical Kinetics via Nonlinear Data-Mining

    Directory of Open Access Journals (Sweden)

    Eliodoro Chiavazzo

    2014-01-01

    Full Text Available The adoption of detailed mechanisms for chemical kinetics often poses two types of severe challenges: First, the number of degrees of freedom is large; and second, the dynamics is characterized by widely disparate time scales. As a result, reactive flow solvers with detailed chemistry often become intractable even for large clusters of CPUs, especially when dealing with direct numerical simulation (DNS of turbulent combustion problems. This has motivated the development of several techniques for reducing the complexity of such kinetics models, where, eventually, only a few variables are considered in the development of the simplified model. Unfortunately, no generally applicable a priori recipe for selecting suitable parameterizations of the reduced model is available, and the choice of slow variables often relies upon intuition and experience. We present an automated approach to this task, consisting of three main steps. First, the low dimensional manifold of slow motions is (approximately sampled by brief simulations of the detailed model, starting from a rich enough ensemble of admissible initial conditions. Second, a global parametrization of the manifold is obtained through the Diffusion Map (DMAP approach, which has recently emerged as a powerful tool in data analysis/machine learning. Finally, a simplified model is constructed and solved on the fly in terms of the above reduced (slow variables. Clearly, closing this latter model requires nontrivial interpolation calculations, enabling restriction (mapping from the full ambient space to the reduced one and lifting (mapping from the reduced space to the ambient one. This is a key step in our approach, and a variety of interpolation schemes are reported and compared. The scope of the proposed procedure is presented and discussed by means of an illustrative combustion example.

  1. Kinetic modeling can describe in vivo glycolysis in Entamoeba histolytica.

    Science.gov (United States)

    Saavedra, Emma; Marín-Hernández, Alvaro; Encalada, Rusely; Olivos, Alfonso; Mendoza-Hernández, Guillermo; Moreno-Sánchez, Rafael

    2007-09-01

    Glycolysis in the human parasite Entamoeba histolytica is characterized by the absence of cooperative modulation and the prevalence of pyrophosphate-dependent (over ATP-dependent) enzymes. To determine the flux-control distribution of glycolysis and understand its underlying control mechanisms, a kinetic model of the pathway was constructed by using the software gepasi. The model was based on the kinetic parameters determined in the purified recombinant enzymes, and the enzyme activities, and steady-state fluxes and metabolite concentrations determined in amoebal trophozoites. The model predicted, with a high degree of accuracy, the flux and metabolite concentrations found in trophozoites, but only when the pyrophosphate concentration was held constant; at variable pyrophosphate, the model was not able to completely account for the ATP production/consumption balance, indicating the importance of the pyrophosphate homeostasis for amoebal glycolysis. Control analysis by the model revealed that hexokinase exerted the highest flux control (73%), as a result of its low cellular activity and strong AMP inhibition. 3-Phosphoglycerate mutase also exhibited significant flux control (65%) whereas the other pathway enzymes showed little or no control. The control of the ATP concentration was also mainly exerted by ATP consuming processes and 3-phosphoglycerate mutase and hexokinase (in the producing block). The model also indicated that, in order to diminish the amoebal glycolytic flux by 50%, it was required to decrease hexokinase or 3-phosphoglycerate mutase by 24% and 55%, respectively, or by 18% for both enzymes. By contrast, to attain the same reduction in flux by inhibiting the pyrophosphate-dependent enzymes pyrophosphate-phosphofructokinase and pyruvate phosphate dikinase, they should be decreased > 70%. On the basis of metabolic control analysis, steps whose inhibition would have stronger negative effects on the energy metabolism of this parasite were identified

  2. Efficient Proof Engines for Bounded Model Checking of Hybrid Systems

    DEFF Research Database (Denmark)

    Fränzle, Martin; Herde, Christian

    2005-01-01

    In this paper we present HySat, a new bounded model checker for linear hybrid systems, incorporating a tight integration of a DPLL-based pseudo-Boolean SAT solver and a linear programming routine as core engine. In contrast to related tools like MathSAT, ICS, or CVC, our tool exploits all...

  3. A novel Monte Carlo approach to hybrid local volatility models

    NARCIS (Netherlands)

    A.W. van der Stoep (Anton); L.A. Grzelak (Lech Aleksander); C.W. Oosterlee (Cornelis)

    2017-01-01

    textabstractWe present in a Monte Carlo simulation framework, a novel approach for the evaluation of hybrid local volatility [Risk, 1994, 7, 18–20], [Int. J. Theor. Appl. Finance, 1998, 1, 61–110] models. In particular, we consider the stochastic local volatility model—see e.g. Lipton et al. [Quant.

  4. (Hybrid) Baryons in the Flux-Tube Model

    CERN Document Server

    Page, P R

    1999-01-01

    We construct baryons and hybrid baryons in the non-relativistic flux-tube model of Isgur and Paton. The motion of the flux-tube with the three quark positions fixed, except for centre of mass corrections, is discussed. It is shown that the problem can to an excellent approximation be reduced to the independent motion of a junction and strings.

  5. New Models of Hybrid Leadership in Global Higher Education

    Science.gov (United States)

    Tonini, Donna C.; Burbules, Nicholas C.; Gunsalus, C. K.

    2016-01-01

    This manuscript highlights the development of a leadership preparation program known as the Nanyang Technological University Leadership Academy (NTULA), exploring the leadership challenges unique to a university undergoing rapid growth in a highly multicultural context, and the hybrid model of leadership it developed in response to globalization.…

  6. Incorporating RTI in a Hybrid Model of Reading Disability

    Science.gov (United States)

    Spencer, Mercedes; Wagner, Richard K.; Schatschneider, Christopher; Quinn, Jamie M.; Lopez, Danielle; Petscher, Yaacov

    2014-01-01

    The present study seeks to evaluate a hybrid model of identification that incorporates response to instruction and intervention (RTI) as one of the key symptoms of reading disability. The 1-year stability of alternative operational definitions of reading disability was examined in a large-scale sample of students who were followed longitudinally…

  7. Neural and Hybrid Modeling: An Alternative Route to Efficiently Predict the Behavior of Biotechnological Processes Aimed at Biofuels Obtainment

    Science.gov (United States)

    Saraceno, Alessandra; Calabrò, Vincenza; Iorio, Gabriele

    2014-01-01

    The present paper was aimed at showing that advanced modeling techniques, based either on artificial neural networks or on hybrid systems, might efficiently predict the behavior of two biotechnological processes designed for the obtainment of second-generation biofuels from waste biomasses. In particular, the enzymatic transesterification of waste-oil glycerides, the key step for the obtainment of biodiesel, and the anaerobic digestion of agroindustry wastes to produce biogas were modeled. It was proved that the proposed modeling approaches provided very accurate predictions of systems behavior. Both neural network and hybrid modeling definitely represented a valid alternative to traditional theoretical models, especially when comprehensive knowledge of the metabolic pathways, of the true kinetic mechanisms, and of the transport phenomena involved in biotechnological processes was difficult to be achieved. PMID:24516363

  8. Neural and hybrid modeling: an alternative route to efficiently predict the behavior of biotechnological processes aimed at biofuels obtainment.

    Science.gov (United States)

    Curcio, Stefano; Saraceno, Alessandra; Calabrò, Vincenza; Iorio, Gabriele

    2014-01-01

    The present paper was aimed at showing that advanced modeling techniques, based either on artificial neural networks or on hybrid systems, might efficiently predict the behavior of two biotechnological processes designed for the obtainment of second-generation biofuels from waste biomasses. In particular, the enzymatic transesterification of waste-oil glycerides, the key step for the obtainment of biodiesel, and the anaerobic digestion of agroindustry wastes to produce biogas were modeled. It was proved that the proposed modeling approaches provided very accurate predictions of systems behavior. Both neural network and hybrid modeling definitely represented a valid alternative to traditional theoretical models, especially when comprehensive knowledge of the metabolic pathways, of the true kinetic mechanisms, and of the transport phenomena involved in biotechnological processes was difficult to be achieved.

  9. Evaluation of a general hybrid RANS/LES model in smooth wall reattachment

    Science.gov (United States)

    Haering, Sigfried; Moser, Robert

    2016-11-01

    Hybrid RANS/LES modeling approaches often exhibit deficiencies when used for common problems of engineering interest containing flow features such as unsteady smooth-wall separation and reattachment with non-trivial domains and discretization. Often, problem specific modifications and tuning must be employed rendering these models ineffective as generally predictive tools. A new broadly applicable hybrid RANS/LES modeling approach that is being developed to specifically address challenges associated with complex geometries and flows is presented. In general, the approach seeks to a balance between theoretical and actual modeled turbulent kinetic energy provided information from the underlying turbulence model, the resolved turbulence, and the available resolution. Anisotropy in the grid and resolved field are directly integrated into this balance. Here, we examine model performance with the case of a wall-mounted smooth hump of Greenblatt et al.. Excellent agreement with experimental results is attained while significantly outperforming delayed detached eddy simulation (DDES) for nearly the same computational expense and without any problem-specific modifications.

  10. STOCHASTIC KINETIC MODELS: DYNAMIC INDEPENDENCE, MODULARITY AND GRAPHS.

    Science.gov (United States)

    Bowsher, Clive G

    2010-08-01

    The dynamic properties and independence structure of stochastic kinetic models (SKMs) are analyzed. An SKM is a highly multivariate jump process used to model chemical reaction networks, particularly those in biochemical and cellular systems. We identify SKM subprocesses with the corresponding counting processes and propose a directed, cyclic graph (the kinetic independence graph or KIG) that encodes the local independence structure of their conditional intensities. Given a partition [A, D, B] of the vertices, the graphical separation A ⊥ B|D in the undirected KIG has an intuitive chemical interpretation and implies that A is locally independent of B given A ∪ D. It is proved that this separation also results in global independence of the internal histories of A and B conditional on a history of the jumps in D which, under conditions we derive, corresponds to the internal history of D. The results enable mathematical definition of a modularization of an SKM using its implied dynamics. Graphical decomposition methods are developed for the identification and efficient computation of nested modularizations. Application to an SKM of the red blood cell advances understanding of this biochemical system.

  11. Modeling the kinetics of carbon coagulation in explosives detonation

    Science.gov (United States)

    Ree, F. H.; Viecelli, J. A.; Glosli, J. N.

    1998-05-01

    A typical insensitive high explosive such as LX-17 has a large carbon content. The detonation behavior of these explosives is affected by a slow coagulation of carbon atoms by diffusion and their possible transformation from one chemical bonding type to another. We have used the Brenner bond order potential to compute the melting line of diamond at high pressure and high temperature by molecular dynamics and Monte Carlo simulations, with the goal to refine the potential for the study of the kinetics of the graphite diamond transition. The slow diffusion-controlled kinetics of carbon clusters has been examined by including a time-dependent surface correction to the Gibbs free energy of these clusters in the nonequilibrium CHEQ code. We also propose a new explosive burn model which incorporates a partial release of the heat of detonation in a fast reaction zone, followed by a diffusion-limited release of the remaining energy. Hydrodynamic applications of the new burn model to LX-17 show that computed expansion and compression results both agree closely with experimental data.

  12. Rotational and divergent kinetic energy in the mesoscale model ALADIN

    Directory of Open Access Journals (Sweden)

    V. Blažica

    2013-03-01

    Full Text Available Kinetic energy spectra from the mesoscale numerical weather prediction (NWP model ALADIN with horizontal resolution 4.4 km are split into divergent and rotational components which are then compared at horizontal scales below 300 km and various vertical levels. It is shown that about 50% of kinetic energy in the free troposphere in ALADIN is divergent energy. The percentage increases towards 70% near the surface and in the upper troposphere towards 100 hPa. The maximal percentage of divergent energy is found at stratospheric levels around 100 hPa and at scales below 100 km which are not represented by the global models. At all levels, the divergent energy spectra are characterised by shallower slopes than the rotational energy spectra, and the difference increases as horizontal scales become larger. A very similar vertical distribution of divergent energy is obtained by using the standard ALADIN approach for the computation of spectra based on the extension zone and by applying detrending approach commonly used in mesoscale NWP community.

  13. Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes.

    Science.gov (United States)

    Gao, Jiali; Major, Dan T; Fan, Yao; Lin, Yen-Lin; Ma, Shuhua; Wong, Kin-Yiu

    2008-01-01

    A method for incorporating quantum mechanics into enzyme kinetics modeling is presented. Three aspects are emphasized: 1) combined quantum mechanical and molecular mechanical methods are used to represent the potential energy surface for modeling bond forming and breaking processes, 2) instantaneous normal mode analyses are used to incorporate quantum vibrational free energies to the classical potential of mean force, and 3) multidimensional tunneling methods are used to estimate quantum effects on the reaction coordinate motion. Centroid path integral simulations are described to make quantum corrections to the classical potential of mean force. In this method, the nuclear quantum vibrational and tunneling contributions are not separable. An integrated centroid path integral-free energy perturbation and umbrella sampling (PI-FEP/UM) method along with a bisection sampling procedure was summarized, which provides an accurate, easily convergent method for computing kinetic isotope effects for chemical reactions in solution and in enzymes. In the ensemble-averaged variational transition state theory with multidimensional tunneling (EA-VTST/MT), these three aspects of quantum mechanical effects can be individually treated, providing useful insights into the mechanism of enzymatic reactions. These methods are illustrated by applications to a model process in the gas phase, the decarboxylation reaction of N-methyl picolinate in water, and the proton abstraction and reprotonation process catalyzed by alanine racemase. These examples show that the incorporation of quantum mechanical effects is essential for enzyme kinetics simulations.

  14. Multiple-relaxation-time lattice Boltzmann kinetic model for combustion.

    Science.gov (United States)

    Xu, Aiguo; Lin, Chuandong; Zhang, Guangcai; Li, Yingjun

    2015-04-01

    To probe both the hydrodynamic nonequilibrium (HNE) and thermodynamic nonequilibrium (TNE) in the combustion process, a two-dimensional multiple-relaxation-time (MRT) version of lattice Boltzmann kinetic model (LBKM) for combustion phenomena is presented. The chemical energy released in the progress of combustion is dynamically coupled into the system by adding a chemical term to the LB kinetic equation. Aside from describing the evolutions of the conserved quantities, the density, momentum, and energy, which are what the Navier-Stokes model describes, the MRT-LBKM presents also a coarse-grained description on the evolutions of some nonconserved quantities. The current model works for both subsonic and supersonic flows with or without chemical reaction. In this model, both the specific-heat ratio and the Prandtl number are flexible, the TNE effects are naturally presented in each simulation step. The model is verified and validated via well-known benchmark tests. As an initial application, various nonequilibrium behaviors, including the complex interplays between various HNEs, between various TNEs, and between the HNE and TNE, around the detonation wave in the unsteady and steady one-dimensional detonation processes are preliminarily probed. It is found that the system viscosity (or heat conductivity) decreases the local TNE, but increases the global TNE around the detonation wave, that even locally, the system viscosity (or heat conductivity) results in two kinds of competing trends, to increase and to decrease the TNE effects. The physical reason is that the viscosity (or heat conductivity) takes part in both the thermodynamic and hydrodynamic responses.

  15. Hybrid multiscale modeling and prediction of cancer cell behavior.

    Science.gov (United States)

    Zangooei, Mohammad Hossein; Habibi, Jafar

    2017-01-01

    Understanding cancer development crossing several spatial-temporal scales is of great practical significance to better understand and treat cancers. It is difficult to tackle this challenge with pure biological means. Moreover, hybrid modeling techniques have been proposed that combine the advantages of the continuum and the discrete methods to model multiscale problems. In light of these problems, we have proposed a new hybrid vascular model to facilitate the multiscale modeling and simulation of cancer development with respect to the agent-based, cellular automata and machine learning methods. The purpose of this simulation is to create a dataset that can be used for prediction of cell phenotypes. By using a proposed Q-learning based on SVR-NSGA-II method, the cells have the capability to predict their phenotypes autonomously that is, to act on its own without external direction in response to situations it encounters. Computational simulations of the model were performed in order to analyze its performance. The most striking feature of our results is that each cell can select its phenotype at each time step according to its condition. We provide evidence that the prediction of cell phenotypes is reliable. Our proposed model, which we term a hybrid multiscale modeling of cancer cell behavior, has the potential to combine the best features of both continuum and discrete models. The in silico results indicate that the 3D model can represent key features of cancer growth, angiogenesis, and its related micro-environment and show that the findings are in good agreement with biological tumor behavior. To the best of our knowledge, this paper is the first hybrid vascular multiscale modeling of cancer cell behavior that has the capability to predict cell phenotypes individually by a self-generated dataset.

  16. Brain anatomical structure segmentation by hybrid discriminative/generative models.

    Science.gov (United States)

    Tu, Z; Narr, K L; Dollar, P; Dinov, I; Thompson, P M; Toga, A W

    2008-04-01

    In this paper, a hybrid discriminative/generative model for brain anatomical structure segmentation is proposed. The learning aspect of the approach is emphasized. In the discriminative appearance models, various cues such as intensity and curvatures are combined to locally capture the complex appearances of different anatomical structures. A probabilistic boosting tree (PBT) framework is adopted to learn multiclass discriminative models that combine hundreds of features across different scales. On the generative model side, both global and local shape models are used to capture the shape information about each anatomical structure. The parameters to combine the discriminative appearance and generative shape models are also automatically learned. Thus, low-level and high-level information is learned and integrated in a hybrid model. Segmentations are obtained by minimizing an energy function associated with the proposed hybrid model. Finally, a grid-face structure is designed to explicitly represent the 3-D region topology. This representation handles an arbitrary number of regions and facilitates fast surface evolution. Our system was trained and tested on a set of 3-D magnetic resonance imaging (MRI) volumes and the results obtained are encouraging.

  17. A study of the kinetic energy generation with general circulation models

    Science.gov (United States)

    Chen, T.-C.; Lee, Y.-H.

    1983-01-01

    The history data of winter simulation by the GLAS climate model and the NCAR community climate model are used to examine the generation of atmospheric kinetic energy. The contrast between the geographic distributions of the generation of kinetic energy and divergence of kinetic energy flux shows that kinetic energy is generated in the upstream side of jets, transported to the downstream side and destroyed there. The contributions from the time-mean and transient modes to the counterbalance between generation of kinetic energy and divergence of kinetic energy flux are also investigated. It is observed that the kinetic energy generated by the time-mean mode is essentially redistributed by the time-mean flow, while that generated by the transient flow is mainly responsible for the maintenance of the kinetic energy of the entire atmospheric flow.

  18. Hybrid modelling of a sugar boiling process

    CERN Document Server

    Lauret, Alfred Jean Philippe; Gatina, Jean Claude

    2012-01-01

    The first and maybe the most important step in designing a model-based predictive controller is to develop a model that is as accurate as possible and that is valid under a wide range of operating conditions. The sugar boiling process is a strongly nonlinear and nonstationary process. The main process nonlinearities are represented by the crystal growth rate. This paper addresses the development of the crystal growth rate model according to two approaches. The first approach is classical and consists of determining the parameters of the empirical expressions of the growth rate through the use of a nonlinear programming optimization technique. The second is a novel modeling strategy that combines an artificial neural network (ANN) as an approximator of the growth rate with prior knowledge represented by the mass balance of sucrose crystals. The first results show that the first type of model performs local fitting while the second offers a greater flexibility. The two models were developed with industrial data...

  19. Hybrid Sludge Modeling in Water Treatment Processes

    OpenAIRE

    Brenda, Marian

    2015-01-01

    Sludge occurs in many waste water and drinking water treatment processes. The numeric modeling of sludge is therefore crucial for developing and optimizing water treatment processes. Numeric single-phase sludge models mainly include settling and viscoplastic behavior. Even though many investigators emphasize the importance of modeling the rheology of sludge for good simulation results, it is difficult to measure, because of settling and the viscoplastic behavior. In this thesis, a new method ...

  20. Study on Lumped Kinetic Model for FDFCC I. Establishment of Model

    Institute of Scientific and Technical Information of China (English)

    Wu Feiyue; Weng Huixin; Luo Shixian

    2008-01-01

    According to the process features and the reaction mechanism of FDFCC technology, its two reaction subsystems, one for heavy oil riser reactor, the other for gasoline riser reactor, were respectively studied. Correspondingly, a 12-lump kinetic model for heavy oil FCC and a 9-lump kinetic model for gasoline catalytic upgrading were presented. Based on this work, mathematical correlation of the lumps in the feeds and products involved in the reaction subsystems and those of the overall reaction system were analyzed in detail. Then, a combined kinetic model for FDFCC, which was based on the data recovered from a commercial unit, was put forward. The reaction performance embodied by the kinetic constants for the combined model of FDFCC was in accordance with catalytic cracking reaction mechanism. The model-calculated values were close to the data obtained in commercial scale. The model was easy to be applied in practice and could also provide some theoretical groundwork for further research on kinetic model for FDFCC.

  1. Two-dimensional Hybrid Simulations of Kinetic Plasma Turbulence: Current and Vorticity vs Proton Temperature

    CERN Document Server

    Franci, Luca; Matteini, Lorenzo; Verdini, Andrea; Landi, Simone

    2016-01-01

    Proton temperature anisotropies between the directions parallel and perpendicular to the mean magnetic field are usually observed in the solar wind plasma. Here, we employ a high-resolution hybrid particle-in-cell simulation in order to investigate the relation between spatial properties of the proton temperature and the peaks in the current density and in the flow vorticity. Our results indicate that, although regions where the proton temperature is enhanced and temperature anisotropies are larger correspond approximately to regions where many thin current sheets form, no firm quantitative evidence supports the idea of a direct causality between the two phenomena. On the other hand, quite a clear correlation between the behavior of the proton temperature and the out-of-plane vorticity is obtained.

  2. Numerical approach for solving kinetic equations in two-dimensional case on hybrid computational clusters

    Science.gov (United States)

    Malkov, Ewgenij A.; Poleshkin, Sergey O.; Kudryavtsev, Alexey N.; Shershnev, Anton A.

    2016-10-01

    The paper presents the software implementation of the Boltzmann equation solver based on the deterministic finite-difference method. The solver allows one to carry out parallel computations of rarefied flows on a hybrid computational cluster with arbitrary number of central processor units (CPU) and graphical processor units (GPU). Employment of GPUs leads to a significant acceleration of the computations, which enables us to simulate two-dimensional flows with high resolution in a reasonable time. The developed numerical code was validated by comparing the obtained solutions with the Direct Simulation Monte Carlo (DSMC) data. For this purpose the supersonic flow past a flat plate at zero angle of attack is used as a test case.

  3. Quantum kinetics and thermalization in a particle bath model.

    Science.gov (United States)

    Alamoudi, S M; Boyanovsky, D; de Vega, H J

    1999-07-01

    We study the dynamics of relaxation and thermalization in an exactly solvable model of a particle interacting with a harmonic oscillator bath. Our goal is to understand the effects of non-Markovian processes on the relaxational dynamics and to compare the exact evolution of the distribution function with approximate Markovian and non-Markovian quantum kinetics. There are two different cases that are studied in detail: (i) a quasiparticle (resonance) when the renormalized frequency of the particle is above the frequency threshold of the bath and (ii) a stable renormalized "particle" state below this threshold. The time evolution of the occupation number for the particle is evaluated exactly using different approaches that yield to complementary insights. The exact solution allows us to investigate the concept of the formation time of a quasiparticle and to study the difference between the relaxation of the distribution of bare particles and that of quasiparticles. For the case of quasiparticles, the exact occupation number asymptotically tends to a statistical equilibrium distribution that differs from a simple Bose-Einstein form as a result of off-shell processes whereas in the stable particle case, the distribution of particles does not thermalize with the bath. We derive a non-Markovian quantum kinetic equation which resums the perturbative series and includes off-shell effects. A Markovian approximation that includes off-shell contributions and the usual Boltzmann equation (energy conserving) are obtained from the quantum kinetic equation in the limit of wide separation of time scales upon different coarse-graining assumptions. The relaxational dynamics predicted by the non-Markovian, Markovian, and Boltzmann approximations are compared to the exact result. The Boltzmann approach is seen to fail in the case of wide resonances and when threshold and renormalization effects are important.

  4. Developing a computational model of human hand kinetics using AVS

    Energy Technology Data Exchange (ETDEWEB)

    Abramowitz, Mark S. [State Univ. of New York, Binghamton, NY (United States)

    1996-05-01

    As part of an ongoing effort to develop a finite element model of the human hand at the Institute for Scientific Computing Research (ISCR), this project extended existing computational tools for analyzing and visualizing hand kinetics. These tools employ a commercial, scientific visualization package called AVS. FORTRAN and C code, originally written by David Giurintano of the Gillis W. Long Hansen`s Disease Center, was ported to a different computing platform, debugged, and documented. Usability features were added and the code was made more modular and readable. When the code is used to visualize bone movement and tendon paths for the thumb, graphical output is consistent with expected results. However, numerical values for forces and moments at the thumb joints do not yet appear to be accurate enough to be included in ISCR`s finite element model. Future work includes debugging the parts of the code that calculate forces and moments and verifying the correctness of these values.

  5. A Global Modeling Framework for Plasma Kinetics: Development and Applications

    Science.gov (United States)

    Parsey, Guy Morland

    The modern study of plasmas, and applications thereof, has developed synchronously with com- puter capabilities since the mid-1950s. Complexities inherent to these charged-particle, many- body, systems have resulted in the development of multiple simulation methods (particle-in-cell, fluid, global modeling, etc.) in order to both explain observed phenomena and predict outcomes of plasma applications. Recognizing that different algorithms are chosen to best address specific topics of interest, this thesis centers around the development of an open-source global model frame- work for the focused study of non-equilibrium plasma kinetics. After verification and validation of the framework, it was used to study two physical phenomena: plasma-assisted combustion and the recently proposed optically-pumped rare gas metastable laser. Global models permeate chemistry and plasma science, relying on spatial averaging to focus attention on the dynamics of reaction networks. Defined by a set of species continuity and energy conservation equations, the required data and constructed systems are conceptually similar across most applications, providing a light platform for exploratory and result-search parameter scan- ning. Unfortunately, it is common practice for custom code to be developed for each application-- an enormous duplication of effort which negatively affects the quality of the software produced. Presented herein, the Python-based Kinetic Global Modeling framework (KGMf) was designed to support all modeling phases: collection and analysis of reaction data, construction of an exportable system of model ODEs, and a platform for interactive evaluation and post-processing analysis. A symbolic ODE system is constructed for interactive manipulation and generation of a Jacobian, both of which are compiled as operation-optimized C-code. Plasma-assisted combustion and ignition (PAC/PAI) embody the modernization of burning fuel by opening up new avenues of control and optimization

  6. Ab initio determination of kinetics for atomic layer deposition modeling

    Science.gov (United States)

    Remmers, Elizabeth M.

    A first principles model is developed to describe the kinetics of atomic layer deposition (ALD) systems. This model requires no fitting parameters, as it is based on the reaction pathways, structures, and energetics obtained from quantum-chemical studies. Using transition state theory and partition functions from statistical mechanics, equilibrium constants and reaction rates can be calculated. Several tools were created in Python to aid in the calculation of these quantities, and this procedure was applied to two systems- zinc oxide deposition from diethyl zinc (DEZ) and water, and alumina deposition from trimethyl aluminum (TMA) and water. A Gauss-Jordan factorization is used to decompose the system dynamics, and the resulting systems of equations are solved numerically to obtain the temporal concentration profiles of these two deposition systems.

  7. Kinetic modelling of runaway electrons in dynamic scenarios

    CERN Document Server

    Stahl, A; Papp, G; Landreman, M; Fülöp, T

    2016-01-01

    Improved understanding of runaway-electron formation and decay processes are of prime interest for the safe operation of large tokamaks, and the dynamics of the runaway electrons during dynamical scenarios such as disruptions are of particular concern. In this paper, we present kinetic modelling of scenarios with time-dependent plasma parameters; in particular, we investigate hot-tail runaway generation during a rapid drop in plasma temperature. With the goal of studying runaway-electron generation with a self-consistent electric-field evolution, we also discuss the implementation of a conservative collision operator and demonstrate its properties. An operator for avalanche runaway-electron generation, which takes the energy dependence of the scattering cross section and the runaway distribution into account, is investigated. We show that the simpler avalanche model of Rosenbluth & Putvinskii [Nucl. Fusion 37, 1355 (1997)] can give very inaccurate results for the avalanche growth rate (either lower or hig...

  8. High Temperature Chemical Kinetic Combustion Modeling of Lightly Methylated Alkanes

    Energy Technology Data Exchange (ETDEWEB)

    Sarathy, S M; Westbrook, C K; Pitz, W J; Mehl, M

    2011-03-01

    Conventional petroleum jet and diesel fuels, as well as alternative Fischer-Tropsch (FT) fuels and hydrotreated renewable jet (HRJ) fuels, contain high molecular weight lightly branched alkanes (i.e., methylalkanes) and straight chain alkanes (n-alkanes). Improving the combustion of these fuels in practical applications requires a fundamental understanding of large hydrocarbon combustion chemistry. This research project presents a detailed high temperature chemical kinetic mechanism for n-octane and three lightly branched isomers octane (i.e., 2-methylheptane, 3-methylheptane, and 2,5-dimethylhexane). The model is validated against experimental data from a variety of fundamental combustion devices. This new model is used to show how the location and number of methyl branches affects fuel reactivity including laminar flame speed and species formation.

  9. Modelling and analysis of real-time and hybrid systems

    Energy Technology Data Exchange (ETDEWEB)

    Olivero, A.

    1994-09-29

    This work deals with the modelling and analysis of real-time and hybrid systems. We first present the timed-graphs as model for the real-time systems and we recall the basic notions of the analysis of real-time systems. We describe the temporal properties on the timed-graphs using TCTL formulas. We consider two methods for property verification: in one hand we study the symbolic model-checking (based on backward analysis) and in the other hand we propose a verification method derived of the construction of the simulation graph (based on forward analysis). Both methods have been implemented within the KRONOS verification tool. Their application for the automatic verification on several real-time systems confirms the practical interest of our approach. In a second part we study the hybrid systems, systems combining discrete components with continuous ones. As in the general case the analysis of this king of systems is not decidable, we identify two sub-classes of hybrid systems and we give a construction based method for the generation of a timed-graph from an element into the sub-classes. We prove that in one case the timed-graph obtained is bi-similar with the considered system and that there exists a simulation in the other case. These relationships allow the application of the described technics on the hybrid systems into the defined sub-classes. (authors). 60 refs., 43 figs., 8 tabs., 2 annexes.

  10. A hybrid parallel framework for the cellular Potts model simulations

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Yi [Los Alamos National Laboratory; He, Kejing [SOUTH CHINA UNIV; Dong, Shoubin [SOUTH CHINA UNIV

    2009-01-01

    The Cellular Potts Model (CPM) has been widely used for biological simulations. However, most current implementations are either sequential or approximated, which can't be used for large scale complex 3D simulation. In this paper we present a hybrid parallel framework for CPM simulations. The time-consuming POE solving, cell division, and cell reaction operation are distributed to clusters using the Message Passing Interface (MPI). The Monte Carlo lattice update is parallelized on shared-memory SMP system using OpenMP. Because the Monte Carlo lattice update is much faster than the POE solving and SMP systems are more and more common, this hybrid approach achieves good performance and high accuracy at the same time. Based on the parallel Cellular Potts Model, we studied the avascular tumor growth using a multiscale model. The application and performance analysis show that the hybrid parallel framework is quite efficient. The hybrid parallel CPM can be used for the large scale simulation ({approx}10{sup 8} sites) of complex collective behavior of numerous cells ({approx}10{sup 6}).

  11. Parameter estimation for models of ligninolytic and cellulolytic enzyme kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Gangsheng [ORNL; Post, Wilfred M [ORNL; Mayes, Melanie [ORNL; Frerichs, Joshua T [ORNL; Jagadamma, Sindhu [ORNL

    2012-01-01

    While soil enzymes have been explicitly included in the soil organic carbon (SOC) decomposition models, there is a serious lack of suitable data for model parameterization. This study provides well-documented enzymatic parameters for application in enzyme-driven SOC decomposition models from a compilation and analysis of published measurements. In particular, we developed appropriate kinetic parameters for five typical ligninolytic and cellulolytic enzymes ( -glucosidase, cellobiohydrolase, endo-glucanase, peroxidase, and phenol oxidase). The kinetic parameters included the maximum specific enzyme activity (Vmax) and half-saturation constant (Km) in the Michaelis-Menten equation. The activation energy (Ea) and the pH optimum and sensitivity (pHopt and pHsen) were also analyzed. pHsen was estimated by fitting an exponential-quadratic function. The Vmax values, often presented in different units under various measurement conditions, were converted into the same units at a reference temperature (20 C) and pHopt. Major conclusions are: (i) Both Vmax and Km were log-normal distributed, with no significant difference in Vmax exhibited between enzymes originating from bacteria or fungi. (ii) No significant difference in Vmax was found between cellulases and ligninases; however, there was significant difference in Km between them. (iii) Ligninases had higher Ea values and lower pHopt than cellulases; average ratio of pHsen to pHopt ranged 0.3 0.4 for the five enzymes, which means that an increase or decrease of 1.1 1.7 pH units from pHopt would reduce Vmax by 50%. (iv) Our analysis indicated that the Vmax values from lab measurements with purified enzymes were 1 2 orders of magnitude higher than those for use in SOC decomposition models under field conditions.

  12. QCD Phase Transition in a new Hybrid Model Formulation

    CERN Document Server

    Srivastava, P K

    2013-01-01

    Search of a proper and realistic equations of state (EOS) for strongly interacting matter used in the study of QCD phase diagram still appears as a challenging task. Recently, we have constructed a hybrid model description for the quark gluon plasma (QGP) as well as hadron gas (HG) phases where we use a new excluded-volume model for HG and a thermodynamically-consistent quasiparticle model for the QGP phase. We attempt to use them to get a QCD phase boundary and a critical point. We test our hybrid model by reproducing the entire lattice QCD data for strongly interacting matter at zero baryon chemical potential ($\\mu_{B}$)and predict the results at finite $\\mu_{B}$ and $T$.

  13. Strongly Interacting Matter at Finite Chemical Potential: Hybrid Model Approach

    Science.gov (United States)

    Srivastava, P. K.; Singh, C. P.

    2013-06-01

    Search for a proper and realistic equation of state (EOS) for strongly interacting matter used in the study of the QCD phase diagram still appears as a challenging problem. Recently, we constructed a hybrid model description for the quark-gluon plasma (QGP) as well as hadron gas (HG) phases where we used an excluded volume model for HG and a thermodynamically consistent quasiparticle model for the QGP phase. The hybrid model suitably describes the recent lattice results of various thermodynamical as well as transport properties of the QCD matter at zero baryon chemical potential (μB). In this paper, we extend our investigations further in obtaining the properties of QCD matter at finite value of μB and compare our results with the most recent results of lattice QCD calculation.

  14. A new self-consistent hybrid chemistry model for Mars and cometary environments

    Science.gov (United States)

    Wedlund, Cyril Simon; Kallio, Esa; Jarvinen, Riku; Dyadechkin, Sergey; Alho, Markku

    2014-05-01

    Over the last 15 years, a 3-D hybrid-PIC planetary plasma interaction modelling platform, named HYB, has been developed, which was applied to several planetary environment such as those of Mars, Venus, Mercury, and more recently, the Moon. We present here another evolution of HYB including a fully consistent ionospheric-chemistry package designed to reproduce the main ions in the lower boundary of the model. This evolution, also permitted by the increase in computing power and the switch to spherical coordinates for higher spatial resolution (Dyadechkin et al., 2013), is motivated by the imminent arrival of the Rosetta spacecraft in the vicinity of comet 67P/Churyumov-Gerasimenko. In this presentation we show the application of the new HYB-ionosphere model to 1D and 2D hybrid simulations at Mars above 100 km altitude and demonstrate that with a limited number of chemical reactions, good agreement with 1D kinetic models may be found. This is a first validation step before applying the model to the 67P/CG comet environment, which, like Mars, is expected be rich in carbon oxide compounds.

  15. Active diagnosis of hybrid systems - A model predictive approach

    OpenAIRE

    2009-01-01

    A method for active diagnosis of hybrid systems is proposed. The main idea is to predict the future output of both normal and faulty model of the system; then at each time step an optimization problem is solved with the objective of maximizing the difference between the predicted normal and faulty outputs constrained by tolerable performance requirements. As in standard model predictive control, the first element of the optimal input is applied to the system and the whole procedure is repeate...

  16. Hybrid Neuro-Fuzzy Classifier Based On Nefclass Model

    Directory of Open Access Journals (Sweden)

    Bogdan Gliwa

    2011-01-01

    Full Text Available The paper presents hybrid neuro-fuzzy classifier, based on NEFCLASS model, which wasmodified. The presented classifier was compared to popular classifiers – neural networks andk-nearest neighbours. Efficiency of modifications in classifier was compared with methodsused in original model NEFCLASS (learning methods. Accuracy of classifier was testedusing 3 datasets from UCI Machine Learning Repository: iris, wine and breast cancer wisconsin.Moreover, influence of ensemble classification methods on classification accuracy waspresented.

  17. Study of Electron Acceleration and Multiple Dipolarization Fronts in 3D kinetic models

    Science.gov (United States)

    Lapenta, Giovanni; Ashour-Abdalla, Maha; Walker, Raymond; El-Alaoui, Mostafa

    2014-05-01

    The THEMIS mission encountered a depolarization front (DF) during a magnetotail crossing in the interval 035600 - 035900 UT on February 15, 2008 [1]. We present the results of an innovative investigative approach: we combine a global MHD model of the full Earth environment with a local PIC simulation. The global MHD view is provided on the UCLA model applied to the conditions for the interval of interest on Feb 15, 2008. At the specific time of 034800UT, a reconnection site first appear at about x=-15RE, y=4RE. We then use this specific MHD state as the initial setup for a fully kinetic PIC simulation, performed with the iPic3D code [2]. We consider a one way coupling where the MHD state is used as initial state and boundary conditions for the kinetic study [3]. In the present case, the time span of the kinetic simulation is short form the perspective of the global MHD simulation and does not require a full coupling where the MHD then process the information received back from the kinetic run [4]. The fields and particles are advanced self-consistently from the MHD state using a completely kinetic treatment. Many features missed by the MHD model emerge. Most notably a fast reconnection pattern develops and an unsteady reconnection process develops. The typical signatures of fast kinetic reconnection (Hall field) are observed and particle acceleration is obtained self consistently in the fields generated by the PIC simulation. The focus of the presentation will be the mechanisms of unsteady reconnection leading to multiple DFs. We observe intense wave activity propagating off the separatrices. We conduct a spectral analysis to isolate the different wave components in the lower hybrid and whistler regime. The unsteady reconnection and multiple DFs are also analysed in their impact on the energy transfer. We track the conversion of magnetic energy to particle energy and Poynting flux. The processes observed in the simulation are then compared with in situ THEMIS data

  18. Kinetic modelling of central carbon metabolism in Escherichia coli.

    Science.gov (United States)

    Peskov, Kirill; Mogilevskaya, Ekaterina; Demin, Oleg

    2012-09-01

    In the present study, we developed a detailed kinetic model of Escherichia coli central carbon metabolism. The main model assumptions were based on the results of metabolic and regulatory reconstruction of the system and thorough model verification with experimental data. The development and verification of the model included several stages, which allowed us to take into account both in vitro and in vivo experimental data and avoid the ambiguity that frequently occurs in detailed models of biochemical pathways. The choice of the level of detail for the mathematical description of enzymatic reaction rates and the evaluation of parameter values were based on available published data. Validation of the complete model of the metabolic pathway describing specific physiological states was based on fluxomics and metabolomics data. In particular, we developed a model that describes aerobic growth of E. coli in continuous culture with a limiting concentration of glucose. Such modification of the model was used to integrate experimental metabolomics data obtained in steady-state conditions for wild-type E. coli and genetically modified strains, e.g. knockout of the pyruvate kinase gene (pykA). Following analysis of the model behaviour, and comparison of the coincidence between predicted and experimental data, it was possible to investigate the functional and regulatory properties of E. coli central carbon metabolism. For example, a novel metabolic regulatory mechanism for 6-phosphogluconate dehydrogenase inhibition by phosphoenolpyruvate was hypothesized, and the flux ratios between the reactions catalysed by enzyme isoforms were predicted. The mathematical model described here has been submitted to the JWS Online Cellular Systems Modelling Database and can be accessed at http://jjj.biochem.sun.ac.za/database/peskov/index.html © 2012 The Authors Journal compilation © 2012 FEBS.

  19. Elementary Processes and Kinetic Modeling for Hydrogen and Helium Plasmas

    Directory of Open Access Journals (Sweden)

    Roberto Celiberto

    2017-05-01

    Full Text Available We report cross-sections and rate coefficients for excited states colliding with electrons, heavy particles and walls useful for the description of H 2 /He plasma kinetics under different conditions. In particular, the role of the rotational states in resonant vibrational excitations of the H 2 molecule by electron impact and the calculation of the related cross-sections are illustrated. The theoretical determination of the cross-section for the rovibrational energy exchange and dissociation of H 2 molecule, induced by He atom impact, by using the quasi-classical trajectory method is discussed. Recombination probabilities of H atoms on tungsten and graphite, relevant for the determination of the nascent vibrational distribution, are also presented. An example of a state-to-state plasma kinetic model for the description of shock waves operating in H 2 and He-H 2 mixtures is presented, emphasizing also the role of electronically-excited states in affecting the electron energy distribution function of free electrons. Finally, the thermodynamic properties and the electrical conductivity of non-ideal, high-density hydrogen plasma are finally discussed, in particular focusing on the pressure ionization phenomenon in high-pressure high-temperature plasmas.

  20. Pyrolysis Kinetic Modelling of Wheat Straw from the Pannonian Region

    Directory of Open Access Journals (Sweden)

    Ivan Pešenjanski

    2016-01-01

    Full Text Available The pyrolysis/devolatilization is a basic step of thermochemical processes and requires fundamental characterization. In this paper, the kinetic model of pyrolysis is specified as a one-step global reaction. This type of reaction is used to describe the thermal degradation of wheat straw samples by measuring rates of mass loss of solid matter at a linear increase in temperature. The mentioned experiments were carried out using a derivatograph in an open-air environment. The influence of different factors was investigated, such as particle size, humidity levels, and the heating rate in the kinetics of devolatilization. As the measured values of mass loss and temperature functions transform in Arrhenius coordinates, the results are shown in the form of saddle curves. Such characteristics cannot be approximated with one equation in the form of Arrhenius law. For use in numerical applications, transformed functions can be approximated by linear regression for three separate intervals. Analysis of measurement resulting in granulation and moisture content variations shows that these factors have no significant influence. Tests of heating rate variations confirm the significance of this impact, especially in warmer regions. The influence of this factor should be more precisely investigated as a general variable, which should be the topic of further experiments.

  1. Advanced Geometric Modeler with Hybrid Representation

    Institute of Scientific and Technical Information of China (English)

    杨长贵; 陈玉健; 等

    1996-01-01

    An advanced geometric modeler GEMS4.0 has been developed,in which feature representation is used at the highest level abstraction of a product model.Boundary representation is used at the bottom level,while CSG model is adopted at the median level.A BRep data structure capable of modeling non-manifold is adopted.UNRBS representation is used for all curved surfaces,Quadric surfaces have dual representations consisting of their geometric data such as radius,center point,and center axis.Boundary representation of free form surfaces is easily built by sweeping and skinning method with NURBS geometry.Set operations on curved solids with boundary representation are performed by an evaluation process consisting of four steps.A file exchange facility is provided for the conversion between product data described by STEP and product information generated by GEMS4.0.

  2. Integration Strategies for Efficient Multizone Chemical Kinetics Models

    Energy Technology Data Exchange (ETDEWEB)

    McNenly, M J; Havstad, M A; Aceves, S M; Pitz, W J

    2009-10-15

    Three integration strategies are developed and tested for the stiff, ordinary differential equation (ODE) integrators used to solve the fully coupled multizone chemical kinetics model. Two of the strategies tested are found to provide more than an order of magnitude of improvement over the original, basic level of usage for the stiff ODE solver. One of the faster strategies uses a decoupled, or segregated, multizone model to generate an approximate Jacobian. This approach yields a 35-fold reduction in the computational cost for a 20 zone model. Using the same approximate Jacobian as a preconditioner for an iterative Krylov-type linear system solver, the second improved strategy achieves a 75-fold reduction in the computational cost for a 20 zone model. The faster strategies achieve their cost savings with no significant loss of accuracy. The pressure, temperature and major species mass fractions agree with the solution from the original integration approach to within six significant digits; and the radical mass fractions agree with the original solution to within four significant digits. The faster strategies effectively change the cost scaling of the multizone model from cubic to quadratic, with respect to the number of zones. As a consequence of the improved scaling, the 40 zone model offers more than a 250-fold cost savings over the basic calculation.

  3. Kinetic Model of Biogas Yield Production from Vinasse at Various Initial pH: Comparison between Modified Gompertz Model and First Order Kinetic Model

    Directory of Open Access Journals (Sweden)

    Budiyono

    2014-04-01

    Full Text Available Anaerobic treatment using anaerobic digestion can convert organic materials of vinasse into biogas. The purpose of this study was modeling kinetic of biogas production using modified Gompertz model and first order kinetic model at variation of initial pH. Substrates were consisted of two kinds of compositions, which were vinasse+rumen (VR and vinasse+rumen+urea (VRU. Initial pH in each substrate was 6, 7 and 8. Degradation process was done in 30 days using batch anaerobic digesters at room temperature. Both, at VR and VRU, initial pH of 7 generated the more total biogas than the others two (initial pH of 6 and 8. Biogas formed at substrate of VRU was more than that at substrate of VR. The best condition was substrate of VRU and initial pH of 7. At best condition, kinetic constants of biogas production model using modified Gompertz were ym (biogas production potential = 6.49 mL/g VS; U (maximum biogas production rate = 1.24 mL/g VS. day; &lambda (minimum time to produce biogas = 1.79 days. Whereas kinetic constants of biogas production model using first order kinetic were ym (biogas production potential = 6.78 mL/g VS; k (biogas production rate = 0.176 /day. The difference between the predicted and measured biogas yield (fitting error was higher with the first-order kinetic model (1.54-7.50% than with the modified Gompertz model (0.76-3.14%.

  4. Kinetic modeling and sensitivity analysis of plasma-assisted combustion

    Science.gov (United States)

    Togai, Kuninori

    Plasma-assisted combustion (PAC) is a promising combustion enhancement technique that shows great potential for applications to a number of different practical combustion systems. In this dissertation, the chemical kinetics associated with PAC are investigated numerically with a newly developed model that describes the chemical processes induced by plasma. To support the model development, experiments were performed using a plasma flow reactor in which the fuel oxidation proceeds with the aid of plasma discharges below and above the self-ignition thermal limit of the reactive mixtures. The mixtures used were heavily diluted with Ar in order to study the reactions with temperature-controlled environments by suppressing the temperature changes due to chemical reactions. The temperature of the reactor was varied from 420 K to 1250 K and the pressure was fixed at 1 atm. Simulations were performed for the conditions corresponding to the experiments and the results are compared against each other. Important reaction paths were identified through path flux and sensitivity analyses. Reaction systems studied in this work are oxidation of hydrogen, ethylene, and methane, as well as the kinetics of NOx in plasma. In the fuel oxidation studies, reaction schemes that control the fuel oxidation are analyzed and discussed. With all the fuels studied, the oxidation reactions were extended to lower temperatures with plasma discharges compared to the cases without plasma. The analyses showed that radicals produced by dissociation of the reactants in plasma plays an important role of initiating the reaction sequence. At low temperatures where the system exhibits a chain-terminating nature, reactions of HO2 were found to play important roles on overall fuel oxidation. The effectiveness of HO2 as a chain terminator was weakened in the ethylene oxidation system, because the reactions of C 2H4 + O that have low activation energies deflects the flux of O atoms away from HO2. For the

  5. Kinetic Modeling of Incremental Ambulatory Peritoneal Dialysis Exchanges.

    Science.gov (United States)

    Guest, Steven; Leypoldt, John K; Cassin, Michelle; Schreiber, Martin

    2017-01-01

    ♦ BACKGROUND: Incremental peritoneal dialysis (PD), the gradual introduction of dialysate exchanges at less than full-dose therapy, has been infrequently described in clinical reports. One concern with less than full-dose dialysis is whether urea clearance targets are achievable with an incremental regimen. In this report, we used a large database of PD patients, across all membrane transport types, and performed urea kinetic modeling determinations of possible incremental regimens for an individual membrane type. ♦ METHODS: Using a modified 3-pore model of peritoneal transport, various incremental manual continuous ambulatory PD (CAPD) exchanges employing glucose and/or icodextrin were evaluated. Peritoneal urea clearances from those simulations were added to residual kidney urea clearance for patients with various glomerular filtration rates (GFRs), and the total weekly urea clearance was then compared to the total weekly urea Kt/V target of 1.7. All 4 peritoneal membrane types were modeled. For each simulated prescription, net ultrafiltration and carbohydrate absorption were also calculated. ♦ RESULTS: Incremental CAPD regimens of 2 exchanges a day met adequacy targets if the GFR was 6 mL/min/1.73 m(2) in all membrane types. For regimens employing 3 exchanges a day, Kt/V targets were achieved at GFR levels of 4 to 5 mL/min/1.73 m(2) in high transporters to low transporters but higher tonicity 2.5% glucose solutions or icodextrin were required in some regimens. ♦ CONCLUSIONS: This work demonstrates that with incremental CAPD regimens, urea kinetic targets are achievable in most new starts to PD with residual kidney function. Incremental PD may be a less intrusive, better accepted initial treatment regime and a cost-effective way to initiate chronic dialysis in the incident patient. The key role of intrinsic kidney function in incremental regimens is highlighted in this analysis and would warrant conscientious monitoring. Copyright © 2017 International

  6. Long-wave approximation for hybridization modeling of local surface plasmonic resonance in nanoshells.

    Science.gov (United States)

    Li, Ben Q; Liu, Changhong

    2011-01-15

    A hybridization model for the localized surface plasmon resonance of a nanoshell is developed within the framework of long-wave approximation. Compared with the existing hybridization model derived from the hydrodynamic simulation of free electron gas, this approach is much simpler and gives identical results for a concentric nanoshell. Also, with this approach, the limitations associated with the original hybridization model are succinctly stated. Extension of this approach to hybridization modeling of more complicated structures such as multiplayered nanoshells is straightforward.

  7. Wave dispersion in the hybrid-Vlasov model: verification of Vlasiator

    CERN Document Server

    Kempf, Yann; von Alfthan, Sebastian; Vaivads, Andris; Palmroth, Minna; Koskinen, Hannu E J

    2013-01-01

    Vlasiator is a new hybrid-Vlasov plasma simulation code aimed at simulating the entire magnetosphere of the Earth. The code treats ions (protons) kinetically through Vlasov's equation in the six-dimensional phase space while electrons are a massless charge-neutralizing fluid [M. Palmroth et al., Journal of Atmospheric and Solar-Terrestrial Physics 99, 41 (2013); A. Sandroos et al., Parallel Computing 39, 306 (2013)]. For first global simulations of the magnetosphere, it is critical to verify and validate the model by established methods. Here, as part of the verification of Vlasiator, we characterize the low-\\beta\\ plasma wave modes described by this model and compare with the solution computed by the Waves in Homogeneous, Anisotropic Multicomponent Plasmas (WHAMP) code [K. R\\"onnmark, Kiruna Geophysical Institute Reports 179 (1982)], using dispersion curves and surfaces produced with both programs. The match between the two fundamentally different approaches is excellent in the low-frequency, long wavelength...

  8. Hybrid Methods and Atomistic Models to Explore Free Energies, Rates and Pathways of Protein Shape Changes

    DEFF Research Database (Denmark)

    Wang, Yong

    biologist, I was proud and excited for the breaking news as this prize is not only to them, but also to the whole community of computational biology. There has been progress in the modeling of protein dynamics in recent years and it has also started to be clear that computer simulations play...... folding, conformational exchange and binding with ligands at long time scales. In Chapter 2, we benchmarked how well the current force elds and molecular dynamics (MD) simulations could model changes in structure, dynamics, free energy and kinetics for an extensively studied protein called T4 lysozyme (T4...... allows us to utilize the limited computational resources in a more reasonable way. In Chapter 5, we further illustrated the possibility to combine the free energy ooding potential obtained from the variational method with infrequent metadynamics to calculate the long timescale rate. This hybrid method...

  9. Hybrid grey model to forecast monitoring series with seasonality

    Institute of Scientific and Technical Information of China (English)

    WANG Qi-jie; LIAO Xin-hao; ZHOU Yong-hong; ZOU Zheng-rong; ZHU Jian-jun; PENG Yue

    2005-01-01

    The grey forecasting model has been successfully applied to many fields. However, the precision of GM(1,1) model is not high. In order to remove the seasonal fluctuations in monitoring series before building GM(1,1) model, the forecasting series of GM(1,1) was built, and an inverse process was used to resume the seasonal fluctuations. Two deseasonalization methods were presented , i.e., seasonal index-based deseasonalization and standard normal distribution-based deseasonalization. They were combined with the GM(1,1) model to form hybrid grey models. A simple but practical method to further improve the forecasting results was also suggested. For comparison, a conventional periodic function model was investigated. The concept and algorithms were tested with four years monthly monitoring data. The results show that on the whole the seasonal index-GM(1,1) model outperform the conventional periodic function model and the conventional periodic function model outperform the SND-GM(1,1) model. The mean absolute error and mean square error of seasonal index-GM(1,1) are 30.69% and 54.53% smaller than that of conventional periodic function model, respectively. The high accuracy, straightforward and easy implementation natures of the proposed hybrid seasonal index-grey model make it a powerful analysis technique for seasonal monitoring series.

  10. Multiview coding mode decision with hybrid optimal stopping model.

    Science.gov (United States)

    Zhao, Tiesong; Kwong, Sam; Wang, Hanli; Wang, Zhou; Pan, Zhaoqing; Kuo, C-C Jay

    2013-04-01

    In a generic decision process, optimal stopping theory aims to achieve a good tradeoff between decision performance and time consumed, with the advantages of theoretical decision-making and predictable decision performance. In this paper, optimal stopping theory is employed to develop an effective hybrid model for the mode decision problem, which aims to theoretically achieve a good tradeoff between the two interrelated measurements in mode decision, as computational complexity reduction and rate-distortion degradation. The proposed hybrid model is implemented and examined with a multiview encoder. To support the model and further promote coding performance, the multiview coding mode characteristics, including predicted mode probability and estimated coding time, are jointly investigated with inter-view correlations. Exhaustive experimental results with a wide range of video resolutions reveal the efficiency and robustness of our method, with high decision accuracy, negligible computational overhead, and almost intact rate-distortion performance compared to the original encoder.

  11. Whispered speaker identification based on feature and model hybrid compensation

    Institute of Scientific and Technical Information of China (English)

    GU Xiaojiang; ZHAO Heming; Lu Gang

    2012-01-01

    In order to increase short time whispered speaker recognition rate in variable chan- nel conditions, the hybrid compensation in model and feature domains was proposed. This method is based on joint factor analysis in training model stage. It extracts speaker factor and eliminates channel factor by estimating training speech speaker and channel spaces. Then in the test stage, the test speech channel factor is projected into feature space to engage in feature compensation, so it can remove channel information both in model and feature domains in order to improve recognition rate. The experiment result shows that the hybrid compensation can obtain the similar recognition rate in the three different training channel conditions and this method is more effective than joint factor analysis in the test of short whispered speech.

  12. Adaptation of the microdosimetric kinetic model to hypoxia

    Science.gov (United States)

    Bopp, C.; Hirayama, R.; Inaniwa, T.; Kitagawa, A.; Matsufuji, N.; Noda, K.

    2016-11-01

    Ion beams present a potential advantage in terms of treatment of lesions with hypoxic regions. In order to use this potential, it is important to accurately model the cell survival of oxic as well as hypoxic cells. In this work, an adaptation of the microdosimetric kinetic (MK) model making it possible to account for cell hypoxia is presented. The adaptation relies on the modification of damage quantity (double strand breaks and more complex lesions) due to the radiation. Model parameters such as domain size and nucleus size are then adapted through a fitting procedure. We applied this approach to two cell lines, HSG and V79 for helium, carbon and neon ions. A similar behaviour of the parameters was found for the two cell lines, namely a reduction of the domain size and an increase in the sensitive nuclear volume of hypoxic cells compared to those of oxic cells. In terms of oxygen enhancement ratio (OER), the experimental data behaviour can be reproduced, including dependence on particle type at the same linear energy transfer (LET). Errors on the cell survival prediction are of the same order of magnitude than for the original MK model. Our adaptation makes it possible to account for hypoxia without modelling the OER as a function of the LET of the particles, but directly accounting for hypoxic cell survival data.

  13. Energetic protons at Mars: interpretation of SLED/Phobos-2 observations by a kinetic model

    Directory of Open Access Journals (Sweden)

    E. Kallio

    2012-11-01

    Full Text Available Mars has neither a significant global intrinsic magnetic field nor a dense atmosphere. Therefore, solar energetic particles (SEPs from the Sun can penetrate close to the planet (under some circumstances reaching the surface. On 13 March 1989 the SLED instrument aboard the Phobos-2 spacecraft recorded the presence of SEPs near Mars while traversing a circular orbit (at 2.8 RM. In the present study the response of the Martian plasma environment to SEP impingement on 13 March was simulated using a kinetic model. The electric and magnetic fields were derived using a 3-D self-consistent hybrid model (HYB-Mars where ions are modelled as particles while electrons form a massless charge neutralizing fluid. The case study shows that the model successfully reproduced several of the observed features of the in situ observations: (1 a flux enhancement near the inbound bow shock, (2 the formation of a magnetic shadow where the energetic particle flux was decreased relative to its solar wind values, (3 the energy dependency of the flux enhancement near the bow shock and (4 how the size of the magnetic shadow depends on the incident particle energy. Overall, it is demonstrated that the Martian magnetic field environment resulting from the Mars–solar wind interaction significantly modulated the Martian energetic particle environment.

  14. Kinetic effects of adriamycin and bleomycin on two osteosarcoma models.

    Science.gov (United States)

    Bell, D F; Bell, R S; Mankin, H J; Gebhardt, M C; Weltie, F; O'Brien, T

    1988-01-01

    Although chemotherapeutic drugs are frequently administered to patients with osteosarcoma, there has been little research into the effect of cytotoxic drugs on osteosarcoma cell biology. The effect of two drugs (Adriamycin and bleomycin) on cell cycle kinetics was investigated in vitro in an established line of human osteosarcoma cells and in vivo using the Dunn osteosarcoma model. The cell cycle changes were consistent with G2 arrest for both drugs in vivo and in vitro. The alteration in cell cycle distribution was correlated with inhibition of 3H-thymidine incorporation in vitro. In vivo, the greater change in cell cycle distribution caused by Adriamycin was reflected in the increased inhibition of tumor growth found with this drug.

  15. Formulation and kinetic modeling of curcumin loaded intranasal mucoadhesive microemulsion

    Directory of Open Access Journals (Sweden)

    B Mikesh Patel

    2012-01-01

    Full Text Available It is a challenge to develop the optimum dosage form of poorly water-soluble drugs and to target them due to limited bioavailability, intra and inter subject variability. In this investigation, mucoadhesive microemulsion of curcumin was developed by water titration method taking biocompatible components for intranasal delivery and was characterized. Nasal ciliotoxicity studies were carried out using excised sheep nasal mucosa. in vitro release studies of formulations and PDS were performed. Labrafil M 1944 CS based microemulsion was transparent, stable and nasal non-ciliotoxic having particle size 12.32±0.81nm (PdI=0.223 and from kinetic modeling, the release was found to be Fickian diffusion for mucoadhesive microemulsion.

  16. An Experimental and Kinetic Modeling Study of Methyl Decanoate Combustion

    Energy Technology Data Exchange (ETDEWEB)

    Sarathy, S M; Thomson, M J; Pitz, W J; Lu, T

    2010-02-19

    Biodiesel is typically a mixture of long chain fatty acid methyl esters for use in compression ignition engines. Improving biofuel engine performance requires understanding its fundamental combustion properties and the pathways of combustion. This research study presents new combustion data for methyl decanoate in an opposed-flow diffusion flame. An improved detailed chemical kinetic model for methyl decanoate combustion is developed, which serves as the basis for deriving a skeletal mechanism via the direct relation graph method. The novel skeletal mechanism consists of 648 species and 2998 reactions. This mechanism well predicts the methyl decanoate opposed-flow diffusion flame data. The results from the flame simulations indicate that methyl decanoate is consumed via abstraction of hydrogen atoms to produce fuel radicals, which lead to the production of alkenes. The ester moiety in methyl decanoate leads to the formation of low molecular weight oxygenated compounds such as carbon monoxide, formaldehyde, and ketene.

  17. Testing a dissipative kinetic k-essence model

    CERN Document Server

    Cardenas, V H; Villanueva, J R

    2015-01-01

    In this work, we present a study of a purely kinetic k-essence model, characterized basically by a parameter $\\alpha$ in presence of a bulk dissipative term, whose relationship between viscous pressure $\\Pi$ and energy density $\\rho$ of the background follows a polytropic type law $\\Pi \\propto \\rho^{\\lambda+1/2}$, where $\\lambda$, in principle, is a parameter without restrictions. Analytical solutions for the energy density of the k-essence field are found in two specific cases: $\\lambda=1/2$ and $\\lambda=(1-\\alpha)/2\\alpha$, and then we show that these solutions posses the same functional form than the non-viscous counterpart. Finally, both approach are contrasted with observational data from type Ia supernova, and the most recent Hubble parameter measurements, and therefore, the best values for the parameters of the theory are founds.

  18. Testing a dissipative kinetic k-essence model

    Energy Technology Data Exchange (ETDEWEB)

    Cardenas, Victor H.; Villanueva, J.R. [Universidad de Valparaiso, Instituto de Fisica y Astronomia, Valparaiso (Chile); Centro de Astrofisica de Valparaiso, Valparaiso (Chile); Cruz, Norman [Universidad de Santiago de Chile, Departamento de Fisica, Santiago (Chile)

    2015-04-01

    In thiswork,we present a study of a purely kinetic k-essence model, characterized basically by a parameter α in presence of a bulk dissipative term, whose relationship between viscous pressure Π and energy density ρ of the background follows a polytropic type law, Π ∝ ρ{sup λ+1/2}, where λ, in principle, is a parameter without restrictions. Analytical solutions for the energy density of the k-essence field are found in two specific cases: λ = 1/2 and λ = (1 - α)/2α, and then we show that these solutions possess the same functional form as the non-viscous counterpart. Finally, both approaches are contrasted with observational data from type Ia supernova, and the most recent Hubble parameter measurements, and therefore, the best values for the parameters of the theory are found. (orig.)

  19. Phase transition in kinetic exchange opinion models with independence

    CERN Document Server

    Crokidakis, Nuno

    2014-01-01

    In this work we study the critical behavior of a three-state ($+1$, $-1$, $0$) opinion model with independence. Each agent has a probability $q$ to act as independent, i.e., he/she can choose his/her opinion independently of the opinions of the other agents. On the other hand, with the complementary probability $1-q$ the agent interacts with a randomly chosen individual through a kinetic exchange. Our analytical and numerical results show that the independence mechanism acts as a noise that induce an order-disorder transition at critical points $q_{c}$ that depend on the individuals' flexibility. For a special value of this flexibility the system undergoes a transition to an absorbing state with all opinions $0$.

  20. Thermal stability of n-dodecane : experiments and kinetic modelling

    CERN Document Server

    Herbinet, Olivier; Battin-Leclerc, Frédérique; Fournet, René

    2007-01-01

    The thermal decomposition of n-dodecane, a component of some jet fuels, has been studied in a jet-stirred reactor at temperatures from 793 to 1093 K, for residence times between 1 and 5 s and at atmospheric pressure. Thermal decomposition of hydrocarbon fuel prior the entrance in the combustion chamber is an envisaged way to cool the wall of hypersonic vehicles. The products of the reaction are mainly hydrogen, methane, ethane, 1,3-butadiene and 1-alkenes from ethylene to 1-undecene. For higher temperatures and residence times acetylene, allene, propyne, cyclopentene, 1,3-cyclopentadiene and aromatic compounds from benzene to pyrene through naphthalene have also been observed. A previous detailed kinetic model of the thermal decomposition of n-dodecane generated using EXGAS software has been improved and completed by a sub-mechanism explaining the formation and the consumption of aromatic compounds.