WorldWideScience

Sample records for reaction modeling designed

  1. Modeling chemical reactions for drug design.

    Science.gov (United States)

    Gasteiger, Johann

    2007-01-01

    Chemical reactions are involved at many stages of the drug design process. This starts with the analysis of biochemical pathways that are controlled by enzymes that might be downregulated in certain diseases. In the lead discovery and lead optimization process compounds have to be synthesized in order to test them for their biological activity. And finally, the metabolism of a drug has to be established. A better understanding of chemical reactions could strongly help in making the drug design process more efficient. We have developed methods for quantifying the concepts an organic chemist is using in rationalizing reaction mechanisms. These methods allow a comprehensive modeling of chemical reactivity and thus are applicable to a wide variety of chemical reactions, from gas phase reactions to biochemical pathways. They are empirical in nature and therefore allow the rapid processing of large sets of structures and reactions. We will show here how methods have been developed for the prediction of acidity values and of the regioselectivity in organic reactions, for designing the synthesis of organic molecules and of combinatorial libraries, and for furthering our understanding of enzyme-catalyzed reactions and of the metabolism of drugs.

  2. Towards a lumped reaction model for future designer fuels

    Energy Technology Data Exchange (ETDEWEB)

    Vandersickel, A.; Wright, Y.M.; Boulouchos, K. [ETH Zurich, Aerothermochemistry and Combustion Systems Laboratory, Zurich (Switzerland). Inst. of Energy Technology

    2009-07-01

    The homogeneous charge compression ignition (HCCI) is one of the most promising engine processes to simultaneously reduce nitrogen oxide and soot emissions. However, its applicability is hindered by its relatively limited operating range. Designer fuels offer unique possibilities for tailoring evaporation and auto-ignition properties, offering a means to control and expand the HCCI operation range. The identification of HCCI relevant fuel properties as well as the definition of a new fuel index able to describe a fuels suitability for HCCI was required in order to develop such designer fuels. This paper discussed a numerical and experimental investigation of a large set of technical fuels covering a wide range of properties. The paper discussed mechanism development approaches, optimization of the lumped mechanism, and and results. Zheng's 7-step reaction mechanism was successfully coupled with a genetic optimization algorithm and fitted to n-heptane ignition delay data. It was concluded that the presented coupled approach could improve the predictive quality of the model and demonstrate that the Zheng model was sufficiently elaborate to emulate the influence of temperature, pressure, exhaust gas recirculation and lambda on ignition. 8 refs., 1 tab., 3 figs.

  3. Towards a lumped reaction model for future designer fuels

    International Nuclear Information System (INIS)

    Vandersickel, A.; Wright, Y.M.; Boulouchos, K.

    2009-01-01

    The homogeneous charge compression ignition (HCCI) is one of the most promising engine processes to simultaneously reduce nitrogen oxide and soot emissions. However, its applicability is hindered by its relatively limited operating range. Designer fuels offer unique possibilities for tailoring evaporation and auto-ignition properties, offering a means to control and expand the HCCI operation range. The identification of HCCI relevant fuel properties as well as the definition of a new fuel index able to describe a fuels suitability for HCCI was required in order to develop such designer fuels. This paper discussed a numerical and experimental investigation of a large set of technical fuels covering a wide range of properties. The paper discussed mechanism development approaches, optimization of the lumped mechanism, and and results. Zheng's 7-step reaction mechanism was successfully coupled with a genetic optimization algorithm and fitted to n-heptane ignition delay data. It was concluded that the presented coupled approach could improve the predictive quality of the model and demonstrate that the Zheng model was sufficiently elaborate to emulate the influence of temperature, pressure, exhaust gas recirculation and lambda on ignition. 8 refs., 1 tab., 3 figs.

  4. Modelling, Design, Operability and Analysis of Reaction-Separation Systems

    DEFF Research Database (Denmark)

    Jimenez, Edgar Ramirez

    2006-01-01

    opførsel er essentiel for bedste valg af operationsstrategi kontrolstruktur. Denne modelbaserede metode har vist sit potentiale for mere komplekse RSE processer til at identificere de vigtigste problemer fra det integrerede design og kontrolproblem. Bemærk at identifikationen af de vigtige design og...

  5. Generic Model-Based Tailor-Made Design and Analysis of Biphasic Reaction Systems

    DEFF Research Database (Denmark)

    Anantpinijwatna, Amata

    systems have a broad range of application, such as the manufacture of petroleum based chemicals, pharmaceuticals, and agro-bio products. Major considerations in the design and analysis of biphasic reaction systems are physical and chemical equilibria, kinetic mechanisms, and reaction rates. The primary...... contribution of this thesis is the development of a systematic modelling framework for the biphasic reaction system. The developed framework consists of three modules describing phase equilibria, reactions and mass transfer, and material balances of such processes. Correlative and predictive thermodynamic......Biphasic reaction systems are composed of immiscible aqueous and organic liquid phases where reactants, products, and catalysts are partitioned. These biphasic conditions point to novel synthesis paths, higher yields, and faster reactions, as well as facilitate product separation. The biphasic...

  6. Mechanistic models for the evaluation of biocatalytic reaction conditions and biosensor design optimization

    DEFF Research Database (Denmark)

    Semenova, Daria

    . In the first case study a mechanistic model was developed to describe the enzymatic reaction of glucose oxidase and glucose in the presence of catalase inside a commercial microfluidic platform with integrated oxygen sensor spots. The simplicity of the proposed model allowed an easy calibration of the reaction...... the microfluidic device. In the second case study the flexible microfluidic platform with integrated amperometric glucose biosensors was developed for continuous monitoring of glucose consumption rates. The integration of the mixing chamber inside the platform allowed performing sample dilutions which subsequently......BRs. In the third case study the mechanistic model of the cyclic voltammetry response of the first generation glucose biosensors was developed and applied for the biosensor design optimization. Furthermore the obtained qualitative and quantitative dependencies between the model output and experimental results were...

  7. Nuclear reaction models - source term estimation for safety design in accelerators

    International Nuclear Information System (INIS)

    Nandy, Maitreyee

    2013-01-01

    Accelerator driven subcritical system (ADSS) employs proton induced spallation reaction at a few GeV. Safety design of these systems involves source term estimation in two steps - multiple fragmentation of the target and n+γ emission through a fast process followed by statistical decay of the primary fragments. The prompt radiation field is estimated in the framework of quantum molecular dynamics (QMD) theory, intra-nuclear cascade or Monte Carlo calculations. A few nuclear reaction model codes used for this purpose are QMD, JQMD, Bertini, INCL4, PHITS, followed by statistical decay codes like ABLA, GEM, GEMINI, etc. In the case of electron accelerators photons and photoneutrons dominate the prompt radiation field. High energy photon yield through Bremsstrahlung is estimated in the framework of Born approximation while photoneutron production is calculated using giant dipole resonance and quasi-deuteron formation cross section. In this talk hybrid and exciton PEQ models and QMD formalism will be discussed briefly

  8. Modeling of Reaction Calorimeter

    OpenAIRE

    Farzad, Reza

    2014-01-01

    The purpose of this project was to model the reaction calorimeter in order to calculate the heat of absorption which is the most important parameter in this work. Reaction calorimeter is an apparatus which is used in measuring the heat of absorption of CO2 as well as the total pressure in vapor phase based on vapor-liquid equilibrium state. Mixture of monoethanolamine (MEA) and water was used as a solvent to absorb the CO2.Project was divided in to three parts in order to make the programming...

  9. Reduction of chemical reaction models

    Science.gov (United States)

    Frenklach, Michael

    1991-01-01

    An attempt is made to reconcile the different terminologies pertaining to reduction of chemical reaction models. The approaches considered include global modeling, response modeling, detailed reduction, chemical lumping, and statistical lumping. The advantages and drawbacks of each of these methods are pointed out.

  10. Modeling of fluctuating reaction networks

    International Nuclear Information System (INIS)

    Lipshtat, A.; Biham, O.

    2004-01-01

    Full Text:Various dynamical systems are organized as reaction networks, where the population size of one component affects the populations of all its neighbors. Such networks can be found in interstellar surface chemistry, cell biology, thin film growth and other systems. I cases where the populations of reactive species are large, the network can be modeled by rate equations which provide all reaction rates within mean field approximation. However, in small systems that are partitioned into sub-micron size, these populations strongly fluctuate. Under these conditions rate equations fail and the master equation is needed for modeling these reactions. However, the number of equations in the master equation grows exponentially with the number of reactive species, severely limiting its feasibility for complex networks. Here we present a method which dramatically reduces the number of equations, thus enabling the incorporation of the master equation in complex reaction networks. The method is examplified in the context of reaction network on dust grains. Its applicability for genetic networks will be discussed. 1. Efficient simulations of gas-grain chemistry in interstellar clouds. Azi Lipshtat and Ofer Biham, Phys. Rev. Lett. 93 (2004), 170601. 2. Modeling of negative autoregulated genetic networks in single cells. Azi Lipshtat, Hagai B. Perets, Nathalie Q. Balaban and Ofer Biham, Gene: evolutionary genomics (2004), In press

  11. Long life reaction control system design

    Science.gov (United States)

    Fanciullo, Thomas J.; Judd, Craig

    1993-02-01

    Future single stage to orbit systems will utilize oxygen/hydrogen propellants in their main propulsion means due to the propellant's high energy content and environmental acceptability. Operational effectiveness studies and life cycle cost studies have indicated that minimizing the number of different commodities on a given vehicle not only reduces cost, but reduces the ground span times in both the pre- and postflight operations. Therefore, oxygen and hydrogen should be used for the reaction controls systems, eliminating the need to deal with toxic or corrosive fluids. When the hydrogen scramjet powered NASP design development began in 1985, new system design studies considered overall integration of subsystems; in the context of that approach, O2/H2 reaction controls system were more than competitive with storable propellant systems and had the additional benefits of lower life cycle cost, rapid turnaround times, and O2 and H2 commodities for use throughout the vehicle. Similar benefits were derived in rocket-powered SSTO vehicles.

  12. Design modelling

    NARCIS (Netherlands)

    Kempen, van A.; Kok, H.; Wagter, H.

    1992-01-01

    In Computer Aided Drafting three groups of three-dimensional geometric modelling can be recognized: wire frame, surface and solid modelling. One of the methods to describe a solid is by using a boundary based representation. The topology of the surface of a solid is the adjacency information between

  13. Geometric and mechanical properties evaluation of scaffolds for bone tissue applications designing by a reaction-diffusion models and manufactured with a material jetting system

    Directory of Open Access Journals (Sweden)

    Marco A. Velasco

    2016-10-01

    Full Text Available Scaffolds are essential in bone tissue engineering, as they provide support to cells and growth factors necessary to regenerate tissue. In addition, they meet the mechanical function of the bone while it regenerates. Currently, the multiple methods for designing and manufacturing scaffolds are based on regular structures from a unit cell that repeats in a given domain. However, these methods do not resemble the actual structure of the trabecular bone which may work against osseous tissue regeneration. To explore the design of porous structures with similar mechanical properties to native bone, a geometric generation scheme from a reaction-diffusion model and its manufacturing via a material jetting system is proposed. This article presents the methodology used, the geometric characteristics and the modulus of elasticity of the scaffolds designed and manufactured. The method proposed shows its potential to generate structures that allow to control the basic scaffold properties for bone tissue engineering such as the width of the channels and porosity. The mechanical properties of our scaffolds are similar to trabecular tissue present in vertebrae and tibia bones. Tests on the manufactured scaffolds show that it is necessary to consider the orientation of the object relative to the printing system because the channel geometry, mechanical properties and roughness are heavily influenced by the position of the surface analyzed with respect to the printing axis. A possible line for future work may be the establishment of a set of guidelines to consider the effects of manufacturing processes in designing stages.

  14. Modelling Students' Visualisation of Chemical Reaction

    Science.gov (United States)

    Cheng, Maurice M. W.; Gilbert, John K.

    2017-01-01

    This paper proposes a model-based notion of "submicro representations of chemical reactions". Based on three structural models of matter (the simple particle model, the atomic model and the free electron model of metals), we suggest there are two major models of reaction in school chemistry curricula: (a) reactions that are simple…

  15. Strategies for innovation in multicomponent reaction design.

    Science.gov (United States)

    Ganem, Bruce

    2009-03-17

    By generating structural complexity in a single step from three or more reactants, multicomponent reactions (MCRs) make it possible to synthesize target compounds with greater efficiency and atom economy. The history of such reactions can be traced to the mid-19th century when Strecker first produced alpha-aminonitriles from the condensation of aldehydes with ammonia and hydrogen cyanide. Recently, academic chemists have renewed their interest in MCRs. In part, the pharmaceutical industry has fueled this resurgence because of the growing need to assemble libraries of structurally complex substances for evaluation as lead compounds in drug discovery and development programs. The application of MCRs to that increasingly important objective remains limited by the relatively small number of such reactions that can be broadly applied to prepare biologically relevant or natural-product-like molecular frameworks. We were interested in applying logic-based approaches, such as our single reactant replacement (SRR) approach, as a way both to improve known MCRs and to design new multiple-component routes to bioactive structures. This Account provides several examples that illustrate the use of SRR with known MCRs as starting points for synthetic innovation in this area. As part of our working hypothesis, we initially explored strategies for engineering improvements into known MCRs, either by increasing the dimensionality--that is, changing an n-component to an (n + 1)-component reaction--or broadening the scope of useful input structures, or both. By exhaustively applying retrosynthetic analysis to the cognate MCR to identify and exploit alternative entry points into the overall reaction manifold, we have devised several such re-engineered MCRs. Serendipitous findings have also augmented the yield of useful developments from our logic-inspired approach. In some cases, we have identified surprising links between different compound families that provide useful new entry points

  16. Progress in microscopic direct reaction modeling of nucleon induced reactions

    Energy Technology Data Exchange (ETDEWEB)

    Dupuis, M.; Bauge, E.; Hilaire, S.; Lechaftois, F.; Peru, S.; Pillet, N.; Robin, C. [CEA, DAM, DIF, Arpajon (France)

    2015-12-15

    A microscopic nuclear reaction model is applied to neutron elastic and direct inelastic scatterings, and pre-equilibrium reaction. The JLM folding model is used with nuclear structure information calculated within the quasi-particle random phase approximation implemented with the Gogny D1S interaction. The folding model for direct inelastic scattering is extended to include rearrangement corrections stemming from both isoscalar and isovector density variations occurring during a transition. The quality of the predicted (n,n), (n,n{sup '}), (n,xn) and (n,n{sup '}γ) cross sections, as well as the generality of the present microscopic approach, shows that it is a powerful tool that can help improving nuclear reactions data quality. Short- and long-term perspectives are drawn to extend the present approach to more systems, to include missing reactions mechanisms, and to consistently treat both structure and reaction problems. (orig.)

  17. Multiresponse modelling of the caramelisation reaction

    OpenAIRE

    Quintas, Mafalda; Guimarães, Carla; Baylina, João; Brandão, Teresa R. S.; Silva, Cristina L.M.

    2007-01-01

    Multiresponse modelling is a powerful tool for studying complex kinetics of reactions occurring in food products. This modelling technique uses information of reactants and products involved, allowing insightful kinetic parameters estimation and helping in clarifying reaction mechanisms. One example of a complex reaction that occurs in food processing is the caramelisation reaction. Caramelisation is the common name for a group of reactions observed when carbohydrates are exposed to high temp...

  18. Very high intensity reaction chamber design

    International Nuclear Information System (INIS)

    Devaney, J.J.

    1975-09-01

    The problem of achieving very high intensity irradiation by light in minimal regions was studied. Three types of irradiation chamber are suggested: the common laser-reaction chamber, the folded concentric or near-concentric resonator, and the asymmetric confocal resonator. In all designs the ratio of high-intensity illuminated volume to other volume is highly dependent (to the 3 / 2 power) on the power and fluence tolerances of optical elements, primarily mirrors. Optimization of energy coupling is discussed for the common cavity. For the concentric cavities, optimization for both coherent and incoherent beams is treated. Formulae and numerical examples give the size of chambers, aspect ratios, maximum pass number, image sizes, fluences, and the like. Similarly for the asymmetric confocal chamber, formulae and numerical examples for fluences, dimensions, losses, and totally contained pass numbers are given

  19. Modelling in Business Model design

    NARCIS (Netherlands)

    Simonse, W.L.

    2013-01-01

    It appears that business model design might not always produce a design or model as the expected result. However when designers are involved, a visual model or artefact is produced. To assist strategic managers in thinking about how they can act, the designers challenge is to combine strategy and

  20. Strategies for Innovation in Multicomponent Reaction Design

    OpenAIRE

    Ganem, Bruce

    2009-01-01

    By generating structural complexity in a single step from three or more reactants, multicomponent reactions (MCRs) make it possible to synthesize target compounds with greater efficiency and atom economy. The history of such reactions can be traced to the mid-nineteenth century when Strecker first produced α-aminonitriles from the condensation of aldehydes with ammonia and hydrogen cyanide.

  1. Entity models for trigger-reaction documents

    NARCIS (Netherlands)

    Khalid, M.A.; Marx, M.; Makkes, M.X.

    2008-01-01

    We define the notion of an entity model for a special kind of document popular on the web: an article followed by a list of reactions on that article, usually by many authors, usually inverse chronologically ordered. We call these documents trigger-reactions pairs. The entity model describes which

  2. Sodium-concrete reaction model development

    International Nuclear Information System (INIS)

    Nguyen, D.H.; Muhlestein, L.D.; Postma, A.K.

    1982-07-01

    Major observations have been formulated after reviewing test results for over 100 sodium-concrete reaction tests. The observations form the basis for developing a mechanistic model to predict the transient behavior of sodium-concrete reactions. The major observations are listed. Mechanisms associated with sodium and water transport to the reaction zone are identified, and represented by appropriate mathematical expressions. The model attempts to explain large-scale, long-term (100 h) test results were sodium-concrete reactions terminated even in the presence of unreacted sodium and concrete

  3. A Networks Approach to Modeling Enzymatic Reactions.

    Science.gov (United States)

    Imhof, P

    2016-01-01

    Modeling enzymatic reactions is a demanding task due to the complexity of the system, the many degrees of freedom involved and the complex, chemical, and conformational transitions associated with the reaction. Consequently, enzymatic reactions are not determined by precisely one reaction pathway. Hence, it is beneficial to obtain a comprehensive picture of possible reaction paths and competing mechanisms. By combining individually generated intermediate states and chemical transition steps a network of such pathways can be constructed. Transition networks are a discretized representation of a potential energy landscape consisting of a multitude of reaction pathways connecting the end states of the reaction. The graph structure of the network allows an easy identification of the energetically most favorable pathways as well as a number of alternative routes. © 2016 Elsevier Inc. All rights reserved.

  4. Serpentinization reaction pathways: implications for modeling approach

    Energy Technology Data Exchange (ETDEWEB)

    Janecky, D.R.

    1986-01-01

    Experimental seawater-peridotite reaction pathways to form serpentinites at 300/sup 0/C, 500 bars, can be accurately modeled using the EQ3/6 codes in conjunction with thermodynamic and kinetic data from the literature and unpublished compilations. These models provide both confirmation of experimental interpretations and more detailed insight into hydrothermal reaction processes within the oceanic crust. The accuracy of these models depends on careful evaluation of the aqueous speciation model, use of mineral compositions that closely reproduce compositions in the experiments, and definition of realistic reactive components in terms of composition, thermodynamic data, and reaction rates.

  5. The nuclear reaction model code MEDICUS

    International Nuclear Information System (INIS)

    Ibishia, A.I.

    2008-01-01

    The new computer code MEDICUS has been used to calculate cross sections of nuclear reactions. The code, implemented in MATLAB 6.5, Mathematica 5, and Fortran 95 programming languages, can be run in graphical and command line mode. Graphical User Interface (GUI) has been built that allows the user to perform calculations and to plot results just by mouse clicking. The MS Windows XP and Red Hat Linux platforms are supported. MEDICUS is a modern nuclear reaction code that can compute charged particle-, photon-, and neutron-induced reactions in the energy range from thresholds to about 200 MeV. The calculation of the cross sections of nuclear reactions are done in the framework of the Exact Many-Body Nuclear Cluster Model (EMBNCM), Direct Nuclear Reactions, Pre-equilibrium Reactions, Optical Model, DWBA, and Exciton Model with Cluster Emission. The code can be used also for the calculation of nuclear cluster structure of nuclei. We have calculated nuclear cluster models for some nuclei such as 177 Lu, 90 Y, and 27 Al. It has been found that nucleus 27 Al can be represented through the two different nuclear cluster models: 25 Mg + d and 24 Na + 3 He. Cross sections in function of energy for the reaction 27 Al( 3 He,x) 22 Na, established as a production method of 22 Na, are calculated by the code MEDICUS. Theoretical calculations of cross sections are in good agreement with experimental results. Reaction mechanisms are taken into account. (author)

  6. Models in architectural design

    OpenAIRE

    Pauwels, Pieter

    2017-01-01

    Whereas architects and construction specialists used to rely mainly on sketches and physical models as representations of their own cognitive design models, they rely now more and more on computer models. Parametric models, generative models, as-built models, building information models (BIM), and so forth, they are used daily by any practitioner in architectural design and construction. Although processes of abstraction and the actual architectural model-based reasoning itself of course rema...

  7. Constituent models and large transverse momentum reactions

    International Nuclear Information System (INIS)

    Brodsky, S.J.

    1975-01-01

    The discussion of constituent models and large transverse momentum reactions includes the structure of hard scattering models, dimensional counting rules for large transverse momentum reactions, dimensional counting and exclusive processes, the deuteron form factor, applications to inclusive reactions, predictions for meson and photon beams, the charge-cubed test for the e/sup +-/p → e/sup +-/γX asymmetry, the quasi-elastic peak in inclusive hadronic reactions, correlations, and the multiplicity bump at large transverse momentum. Also covered are the partition method for bound state calculations, proofs of dimensional counting, minimal neutralization and quark--quark scattering, the development of the constituent interchange model, and the A dependence of high transverse momentum reactions

  8. A Full Disturbance Model for Reaction Wheels

    NARCIS (Netherlands)

    Le, M.P.; Ellenbroek, Marcellinus Hermannus Maria; Seiler, R; van Put, P.; Cottaar, E.J.E.

    2014-01-01

    Reaction wheels are rotating devices used for the attitude control of spacecraft. However, reaction wheels also generate undesired disturbances in the form of vibrations, which may have an adverse effect on the pointing accuracy and stability of spacecraft (optical) payloads. A disturbance model for

  9. Multicomponent modelling of Portland cement hydration reactions

    NARCIS (Netherlands)

    Ukrainczyk, N.; Koenders, E.A.B.; Van Breugel, K.

    2012-01-01

    The prospect of cement and concrete technologies depends on more in depth understanding of cement hydration reactions. Hydration reaction models simulate the development of the microstructures that can finally be used to estimate the cement based material properties that influence performance and

  10. Spur Reaction Model of Positronium Formation

    DEFF Research Database (Denmark)

    Mogensen, O. E.

    1974-01-01

    A new model of positronium (Ps) formation is proposed. Positronium is assumed to be formed by a reaction between a positron and an electron in the positron spur. Ps formation must compete with electron‐ion recombination and electron or positron reactions with solvent molecules and scavenger...

  11. Modeling of turbulent chemical reaction

    Science.gov (United States)

    Chen, J.-Y.

    1995-01-01

    Viewgraphs are presented on modeling turbulent reacting flows, regimes of turbulent combustion, regimes of premixed and regimes of non-premixed turbulent combustion, chemical closure models, flamelet model, conditional moment closure (CMC), NO(x) emissions from turbulent H2 jet flames, probability density function (PDF), departures from chemical equilibrium, mixing models for PDF methods, comparison of predicted and measured H2O mass fractions in turbulent nonpremixed jet flames, experimental evidence of preferential diffusion in turbulent jet flames, and computation of turbulent reacting flows.

  12. Cluster model in reaction theory

    International Nuclear Information System (INIS)

    Adhikari, S.K.

    1979-01-01

    A recent work by Rosenberg on cluster states in reaction theory is reexamined and generalized to include energies above the threshold for breakup into four composite fragments. The problem of elastic scattering between two interacting composite fragments is reduced to an equivalent two-particle problem with an effective potential to be determined by extremum principles. For energies above the threshold for breakup into three or four composite fragments effective few-particle potentials are introduced and the problem is reduced to effective three- and four-particle problems. The equivalent three-particle equation contains effective two- and three-particle potentials. The effective potential in the equivalent four-particle equation has two-, three-, and four-body connected parts and a piece which has two independent two-body connected parts. In the equivalent three-particle problem we show how to include the effect of a weak three-body potential perturbatively. In the equivalent four-body problem an approximate simple calculational scheme is given when one neglects the four-particle potential the effect of which is presumably very small

  13. Reaction time for trimolecular reactions in compartment-based reaction-diffusion models

    Science.gov (United States)

    Li, Fei; Chen, Minghan; Erban, Radek; Cao, Yang

    2018-05-01

    Trimolecular reaction models are investigated in the compartment-based (lattice-based) framework for stochastic reaction-diffusion modeling. The formulae for the first collision time and the mean reaction time are derived for the case where three molecules are present in the solution under periodic boundary conditions. For the case of reflecting boundary conditions, similar formulae are obtained using a computer-assisted approach. The accuracy of these formulae is further verified through comparison with numerical results. The presented derivation is based on the first passage time analysis of Montroll [J. Math. Phys. 10, 753 (1969)]. Montroll's results for two-dimensional lattice-based random walks are adapted and applied to compartment-based models of trimolecular reactions, which are studied in one-dimensional or pseudo one-dimensional domains.

  14. Reaction path analysis of sodium-water reaction phenomena in support of chemical reaction model development

    International Nuclear Information System (INIS)

    Kikuchi, Shin; Ohshima, Hiroyuki; Hashimoto, Kenro

    2011-01-01

    Computational study of the sodium-water reaction at the gas (water) - liquid (sodium) interface has been carried out using ab initio (first-principle) method. A possible reaction channel has been identified for the stepwise OH bond dissociations of a single water molecule. The energetics including the binding energy of a water molecule to the sodium surface, the activation energies of the bond cleavages, and the reaction energies, have been evaluated, and the rate constants of the first and second OH bond-breakings have been compared. The results are used as the basis for constructing the chemical reaction model used in a multi-dimensional sodium-water reaction code, SERAPHIM, being developed by JAEA toward the safety assessment of the steam generator (SG) in a sodium-cooled fast reactor (SFR). (author)

  15. Nonlinear control of the Salnikov model reaction

    DEFF Research Database (Denmark)

    Recke, Bodil; Jørgensen, Sten Bay

    1999-01-01

    This paper explores different nonlinear control schemes, applied to a simple model reaction. The model is the Salnikov model, consisting of two ordinary differential equations. The control strategies investigated are I/O-linearisation, Exact linearisation, exact linearisation combined with LQR...

  16. Reaction kinetics, reaction products and compressive strength of ternary activators activated slag designed by Taguchi method

    NARCIS (Netherlands)

    Yuan, B.; Yu, Q.L.; Brouwers, H.J.H.

    2015-01-01

    This study investigates the reaction kinetics, the reaction products and the compressive strength of slag activated by ternary activators, namely waterglass, sodium hydroxide and sodium carbonate. Nine mixtures are designed by the Taguchi method considering the factors of sodium carbonate content

  17. Modeling of uncertainties in biochemical reactions.

    Science.gov (United States)

    Mišković, Ljubiša; Hatzimanikatis, Vassily

    2011-02-01

    Mathematical modeling is an indispensable tool for research and development in biotechnology and bioengineering. The formulation of kinetic models of biochemical networks depends on knowledge of the kinetic properties of the enzymes of the individual reactions. However, kinetic data acquired from experimental observations bring along uncertainties due to various experimental conditions and measurement methods. In this contribution, we propose a novel way to model the uncertainty in the enzyme kinetics and to predict quantitatively the responses of metabolic reactions to the changes in enzyme activities under uncertainty. The proposed methodology accounts explicitly for mechanistic properties of enzymes and physico-chemical and thermodynamic constraints, and is based on formalism from systems theory and metabolic control analysis. We achieve this by observing that kinetic responses of metabolic reactions depend: (i) on the distribution of the enzymes among their free form and all reactive states; (ii) on the equilibrium displacements of the overall reaction and that of the individual enzymatic steps; and (iii) on the net fluxes through the enzyme. Relying on this observation, we develop a novel, efficient Monte Carlo sampling procedure to generate all states within a metabolic reaction that satisfy imposed constrains. Thus, we derive the statistics of the expected responses of the metabolic reactions to changes in enzyme levels and activities, in the levels of metabolites, and in the values of the kinetic parameters. We present aspects of the proposed framework through an example of the fundamental three-step reversible enzymatic reaction mechanism. We demonstrate that the equilibrium displacements of the individual enzymatic steps have an important influence on kinetic responses of the enzyme. Furthermore, we derive the conditions that must be satisfied by a reversible three-step enzymatic reaction operating far away from the equilibrium in order to respond to

  18. Designing Business Model Change

    DEFF Research Database (Denmark)

    Cavalcante, Sergio Andre

    2014-01-01

    The aim of this paper is to base organisational change on the firm's business model, an approach that research has only recently start to address. This study adopts a process-based perspective on business models and insights from a variety of theories as the basis for the development of ideas...... on the design of business model change. This paper offers a new, process-based strategic analytical artefact for the design of business model change, consisting of three main phases. Designing business model change as suggested in this paper allows ex ante analysis of alternative scenarios of change...

  19. Investigation and Modelling of Diesel Hydrotreating Reactions

    DEFF Research Database (Denmark)

    Boesen, Rasmus Risum

    on a commercial CoMo catalyst, and a simple kinetic model is presented. Hydrogenation of fused aromatic rings are known to be fast, and it is possible, that the reaction rates are limited by either internal or external mass transfer. An experiment conducted at industrial temperatures and pressure, using...... naphthalene as a model compound, have shown, that intra-particle diffusion resistance are likely to limit the reaction rate. In order to produce ULSD it is necessary to remove sulfur from some of the most refrac- tive sulfur compounds, such as sterically hindered dibenzothiophenes. Basic nitrogen com- pounds...... are known to inhibit certain hydrotreating reactions. Experimental results are pre- sented, showing the effect of 3 different nitrogen compounds, acridine, 1,4-dimethylcarabazole and 3-methylindole, on the hydrodesulfurization of a real feed and of a model compound, 4,6-dimethyldibenzothiophene. It is shown...

  20. Modeling and Simulation of Claus Unit Reaction Furnace

    Directory of Open Access Journals (Sweden)

    Maryam Pahlavan

    2016-01-01

    Full Text Available Reaction furnace is the most important part of the Claus sulfur recovery unit and its performance has a significant impact on the process efficiency. Too many reactions happen in the furnace and their kinetics and mechanisms are not completely understood; therefore, modeling reaction furnace is difficult and several works have been carried out on in this regard so far. Equilibrium models are commonly used to simulate the furnace, but the related literature states that the outlet of furnace is not in equilibrium and the furnace reactions are controlled by kinetic laws; therefore, in this study, the reaction furnace is simulated by a kinetic model. The predicted outlet temperature and concentrations by this model are compared with experimental data published in the literature and the data obtained by PROMAX V2.0 simulator. The results show that the accuracy of the proposed kinetic model and PROMAX simulator is almost similar, but the kinetic model used in this paper has two importance abilities. Firstly, it is a distributed model and can be used to obtain the temperature and concentration profiles along the furnace. Secondly, it is a dynamic model and can be used for analyzing the transient behavior and designing the control system.

  1. 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

  2. Designer's unified cost model

    Science.gov (United States)

    Freeman, William T.; Ilcewicz, L. B.; Swanson, G. D.; Gutowski, T.

    1992-01-01

    A conceptual and preliminary designers' cost prediction model has been initiated. The model will provide a technically sound method for evaluating the relative cost of different composite structural designs, fabrication processes, and assembly methods that can be compared to equivalent metallic parts or assemblies. The feasibility of developing cost prediction software in a modular form for interfacing with state of the art preliminary design tools and computer aided design programs is being evaluated. The goal of this task is to establish theoretical cost functions that relate geometric design features to summed material cost and labor content in terms of process mechanics and physics. The output of the designers' present analytical tools will be input for the designers' cost prediction model to provide the designer with a data base and deterministic cost methodology that allows one to trade and synthesize designs with both cost and weight as objective functions for optimization. The approach, goals, plans, and progress is presented for development of COSTADE (Cost Optimization Software for Transport Aircraft Design Evaluation).

  3. Designers' unified cost model

    Science.gov (United States)

    Freeman, W.; Ilcewicz, L.; Swanson, G.; Gutowski, T.

    1992-01-01

    The Structures Technology Program Office (STPO) at NASA LaRC has initiated development of a conceptual and preliminary designers' cost prediction model. The model will provide a technically sound method for evaluating the relative cost of different composite structural designs, fabrication processes, and assembly methods that can be compared to equivalent metallic parts or assemblies. The feasibility of developing cost prediction software in a modular form for interfacing with state-of-the-art preliminary design tools and computer aided design programs is being evaluated. The goal of this task is to establish theoretical cost functions that relate geometric design features to summed material cost and labor content in terms of process mechanics and physics. The output of the designers' present analytical tools will be input for the designers' cost prediction model to provide the designer with a database and deterministic cost methodology that allows one to trade and synthesize designs with both cost and weight as objective functions for optimization. This paper presents the team members, approach, goals, plans, and progress to date for development of COSTADE (Cost Optimization Software for Transport Aircraft Design Evaluation).

  4. Reaction-diffusion pulses: a combustion model

    International Nuclear Information System (INIS)

    Campos, Daniel; Llebot, Josep Enric; Fort, Joaquim

    2004-01-01

    We focus on a reaction-diffusion approach proposed recently for experiments on combustion processes, where the heat released by combustion follows first-order reaction kinetics. This case allows us to perform an exhaustive analytical study. Specifically, we obtain the exact expressions for the speed of the thermal pulses, their maximum temperature and the condition of self-sustenance. Finally, we propose two generalizations of the model, namely, the case of several reactants burning together, and that of time-delayed heat conduction. We find an excellent agreement between our analytical results and simulations

  5. Reaction-diffusion pulses: a combustion model

    Energy Technology Data Exchange (ETDEWEB)

    Campos, Daniel [Grup de FIsica EstadIstica, Dept. de FIsica, Universitat Autonoma de Barcelona, E-08193 Bellaterrra (Spain); Llebot, Josep Enric [Grup de FIsica EstadIstica, Dept. de FIsica, Universitat Autonoma de Barcelona, E-08193 Bellaterrra (Spain); Fort, Joaquim [Dept. de FIsica, Univ. de Girona, Campus de Montilivi, 17071 Girona, Catalonia (Spain)

    2004-07-02

    We focus on a reaction-diffusion approach proposed recently for experiments on combustion processes, where the heat released by combustion follows first-order reaction kinetics. This case allows us to perform an exhaustive analytical study. Specifically, we obtain the exact expressions for the speed of the thermal pulses, their maximum temperature and the condition of self-sustenance. Finally, we propose two generalizations of the model, namely, the case of several reactants burning together, and that of time-delayed heat conduction. We find an excellent agreement between our analytical results and simulations.

  6. Subgrade design models

    CSIR Research Space (South Africa)

    Theyse, HL

    2002-02-01

    Full Text Available procedure commonly used in South Africa, namely the South African Mechanistic-Empirical Design Method (SAMDM). This was achieved through the development of a new design approach and permanent deformation model for the pavement subgrade. The new distress...

  7. Reaction Wheel Disturbance Model Extraction Software - RWDMES

    Science.gov (United States)

    Blaurock, Carl

    2009-01-01

    The RWDMES is a tool for modeling the disturbances imparted on spacecraft by spinning reaction wheels. Reaction wheels are usually the largest disturbance source on a precision pointing spacecraft, and can be the dominating source of pointing error. Accurate knowledge of the disturbance environment is critical to accurate prediction of the pointing performance. In the past, it has been difficult to extract an accurate wheel disturbance model since the forcing mechanisms are difficult to model physically, and the forcing amplitudes are filtered by the dynamics of the reaction wheel. RWDMES captures the wheel-induced disturbances using a hybrid physical/empirical model that is extracted directly from measured forcing data. The empirical models capture the tonal forces that occur at harmonics of the spin rate, and the broadband forces that arise from random effects. The empirical forcing functions are filtered by a physical model of the wheel structure that includes spin-rate-dependent moments (gyroscopic terms). The resulting hybrid model creates a highly accurate prediction of wheel-induced forces. It accounts for variation in disturbance frequency, as well as the shifts in structural amplification by the whirl modes, as the spin rate changes. This software provides a point-and-click environment for producing accurate models with minimal user effort. Where conventional approaches may take weeks to produce a model of variable quality, RWDMES can create a demonstrably high accuracy model in two hours. The software consists of a graphical user interface (GUI) that enables the user to specify all analysis parameters, to evaluate analysis results and to iteratively refine the model. Underlying algorithms automatically extract disturbance harmonics, initialize and tune harmonic models, and initialize and tune broadband noise models. The component steps are described in the RWDMES user s guide and include: converting time domain data to waterfall PSDs (power spectral

  8. Contribution to an effective design method for stationary reaction-diffusion patterns

    Energy Technology Data Exchange (ETDEWEB)

    Szalai, István; Horváth, Judit [Laboratory of Nonlinear Chemical Dynamics, Institute of Chemistry, Eötvös Loránd University, P.O. Box 32, H-1518 Budapest 112 (Hungary); De Kepper, Patrick [Centre de Recherche Paul Pascal, CNRS, University of Bordeaux, 115, Avenue Schweitzer, F-33600 Pessac (France)

    2015-06-15

    The British mathematician Alan Turing predicted, in his seminal 1952 publication, that stationary reaction-diffusion patterns could spontaneously develop in reacting chemical or biochemical solutions. The first two clear experimental demonstrations of such a phenomenon were not made before the early 1990s when the design of new chemical oscillatory reactions and appropriate open spatial chemical reactors had been invented. Yet, the number of pattern producing reactions had not grown until 2009 when we developed an operational design method, which takes into account the feeding conditions and other specificities of real open spatial reactors. Since then, on the basis of this method, five additional reactions were shown to produce stationary reaction-diffusion patterns. To gain a clearer view on where our methodical approach on the patterning capacity of a reaction stands, numerical studies in conditions that mimic true open spatial reactors were made. In these numerical experiments, we explored the patterning capacity of Rabai's model for pH driven Landolt type reactions as a function of experimentally attainable parameters that control the main time and length scales. Because of the straightforward reversible binding of protons to carboxylate carrying polymer chains, this class of reaction is at the base of the chemistry leading to most of the stationary reaction-diffusion patterns presently observed. We compare our model predictions with experimental observations and comment on agreements and differences.

  9. Contribution to an effective design method for stationary reaction-diffusion patterns

    International Nuclear Information System (INIS)

    Szalai, István; Horváth, Judit; De Kepper, Patrick

    2015-01-01

    The British mathematician Alan Turing predicted, in his seminal 1952 publication, that stationary reaction-diffusion patterns could spontaneously develop in reacting chemical or biochemical solutions. The first two clear experimental demonstrations of such a phenomenon were not made before the early 1990s when the design of new chemical oscillatory reactions and appropriate open spatial chemical reactors had been invented. Yet, the number of pattern producing reactions had not grown until 2009 when we developed an operational design method, which takes into account the feeding conditions and other specificities of real open spatial reactors. Since then, on the basis of this method, five additional reactions were shown to produce stationary reaction-diffusion patterns. To gain a clearer view on where our methodical approach on the patterning capacity of a reaction stands, numerical studies in conditions that mimic true open spatial reactors were made. In these numerical experiments, we explored the patterning capacity of Rabai's model for pH driven Landolt type reactions as a function of experimentally attainable parameters that control the main time and length scales. Because of the straightforward reversible binding of protons to carboxylate carrying polymer chains, this class of reaction is at the base of the chemistry leading to most of the stationary reaction-diffusion patterns presently observed. We compare our model predictions with experimental observations and comment on agreements and differences

  10. No-Core Shell Model and Reactions

    International Nuclear Information System (INIS)

    Navratil, P; Ormand, W E; Caurier, E; Bertulani, C

    2005-01-01

    There has been a significant progress in ab initio approaches to the structure of light nuclei. Starting from realistic two- and three-nucleon interactions the ab initio no-core shell model (NCSM) can predict low-lying levels in p-shell nuclei. It is a challenging task to extend ab initio methods to describe nuclear reactions. In this contribution, we present a brief overview of the NCSM with examples of recent applications as well as the first steps taken toward nuclear reaction applications. In particular, we discuss cross section calculations of p+ 6 Li and 6 He+p scattering as well as a calculation of the astrophysically important 7 Be(p, γ) 8 B S-factor

  11. Exact model reduction of combinatorial reaction networks

    Directory of Open Access Journals (Sweden)

    Fey Dirk

    2008-08-01

    Full Text Available Abstract Background Receptors and scaffold proteins usually possess a high number of distinct binding domains inducing the formation of large multiprotein signaling complexes. Due to combinatorial reasons the number of distinguishable species grows exponentially with the number of binding domains and can easily reach several millions. Even by including only a limited number of components and binding domains the resulting models are very large and hardly manageable. A novel model reduction technique allows the significant reduction and modularization of these models. Results We introduce methods that extend and complete the already introduced approach. For instance, we provide techniques to handle the formation of multi-scaffold complexes as well as receptor dimerization. Furthermore, we discuss a new modeling approach that allows the direct generation of exactly reduced model structures. The developed methods are used to reduce a model of EGF and insulin receptor crosstalk comprising 5,182 ordinary differential equations (ODEs to a model with 87 ODEs. Conclusion The methods, presented in this contribution, significantly enhance the available methods to exactly reduce models of combinatorial reaction networks.

  12. Modeling human behaviors and reactions under dangerous environment.

    Science.gov (United States)

    Kang, J; Wright, D K; Qin, S F; Zhao, Y

    2005-01-01

    This paper describes the framework of a real-time simulation system to model human behavior and reactions in dangerous environments. The system utilizes the latest 3D computer animation techniques, combined with artificial intelligence, robotics and psychology, to model human behavior, reactions and decision making under expected/unexpected dangers in real-time in virtual environments. The development of the system includes: classification on the conscious/subconscious behaviors and reactions of different people; capturing different motion postures by the Eagle Digital System; establishing 3D character animation models; establishing 3D models for the scene; planning the scenario and the contents; and programming within Virtools Dev. Programming within Virtools Dev is subdivided into modeling dangerous events, modeling character's perceptions, modeling character's decision making, modeling character's movements, modeling character's interaction with environment and setting up the virtual cameras. The real-time simulation of human reactions in hazardous environments is invaluable in military defense, fire escape, rescue operation planning, traffic safety studies, and safety planning in chemical factories, the design of buildings, airplanes, ships and trains. Currently, human motion modeling can be realized through established technology, whereas to integrate perception and intelligence into virtual human's motion is still a huge undertaking. The challenges here are the synchronization of motion and intelligence, the accurate modeling of human's vision, smell, touch and hearing, the diversity and effects of emotion and personality in decision making. There are three types of software platforms which could be employed to realize the motion and intelligence within one system, and their advantages and disadvantages are discussed.

  13. Optimizing Nuclear Reaction Analysis (NRA) using Bayesian Experimental Design

    International Nuclear Information System (INIS)

    Toussaint, Udo von; Schwarz-Selinger, Thomas; Gori, Silvio

    2008-01-01

    Nuclear Reaction Analysis with 3 He holds the promise to measure Deuterium depth profiles up to large depths. However, the extraction of the depth profile from the measured data is an ill-posed inversion problem. Here we demonstrate how Bayesian Experimental Design can be used to optimize the number of measurements as well as the measurement energies to maximize the information gain. Comparison of the inversion properties of the optimized design with standard settings reveals huge possible gains. Application of the posterior sampling method allows to optimize the experimental settings interactively during the measurement process.

  14. Modeling stochasticity in biochemical reaction networks

    International Nuclear Information System (INIS)

    Constantino, P H; Vlysidis, M; Smadbeck, P; Kaznessis, Y N

    2016-01-01

    Small biomolecular systems are inherently stochastic. Indeed, fluctuations of molecular species are substantial in living organisms and may result in significant variation in cellular phenotypes. The chemical master equation (CME) is the most detailed mathematical model that can describe stochastic behaviors. However, because of its complexity the CME has been solved for only few, very small reaction networks. As a result, the contribution of CME-based approaches to biology has been very limited. In this review we discuss the approach of solving CME by a set of differential equations of probability moments, called moment equations. We present different approaches to produce and to solve these equations, emphasizing the use of factorial moments and the zero information entropy closure scheme. We also provide information on the stability analysis of stochastic systems. Finally, we speculate on the utility of CME-based modeling formalisms, especially in the context of synthetic biology efforts. (topical review)

  15. Modeling of Reaction Processes Controlled by Diffusion

    International Nuclear Information System (INIS)

    Revelli, Jorge

    2003-01-01

    Stochastic modeling is quite powerful in science and technology.The technics derived from this process have been used with great success in laser theory, biological systems and chemical reactions.Besides, they provide a theoretical framework for the analysis of experimental results on the field of particle's diffusion in ordered and disordered materials.In this work we analyze transport processes in one-dimensional fluctuating media, which are media that change their state in time.This fact induces changes in the movements of the particles giving rise to different phenomena and dynamics that will be described and analyzed in this work.We present some random walk models to describe these fluctuating media.These models include state transitions governed by different dynamical processes.We also analyze the trapping problem in a lattice by means of a simple model which predicts a resonance-like phenomenon.Also we study effective diffusion processes over surfaces due to random walks in the bulk.We consider different boundary conditions and transitions movements.We derive expressions that describe diffusion behaviors constrained to bulk restrictions and the dynamic of the particles.Finally it is important to mention that the theoretical results obtained from the models proposed in this work are compared with Monte Carlo simulations.We find, in general, excellent agreements between the theory and the simulations

  16. Solvent engineering and other reaction design methods for favouring enzyme-catalysed synthesis

    DEFF Research Database (Denmark)

    Zeuner, Birgitte

    . However, both FAEs catalysed the feruloylation and/or sinapoylation of solvent cation C2OHMIm+, thus underlining the broad acceptor specificity of FAEs and their potential for future solvent reactions. An engineered sialidase from Trypanosoma rangeli, Tr6, catalyses trans-sialylation but the yield......This thesis investigates different methods for improving reaction yields of enzyme-catalysed synthesis reactions. These methods include the use of non-conventional media such as ionic liquids (ILs) and organic solvents as main solvents or as co-solvents as well as the use of more classical reaction...... design methods, i.e. enzyme immobilization and the use of an enzymatic membrane reactor. Two different enzyme classes, namely feruloyl esterases (FAEs) and sialidases are employed. Using sinapoylation of glycerol as a model reaction it was shown that both the IL anion nature and the FAE structure were...

  17. A Systematic Approach for the Design and Analysis of Reaction-Separation Systems with Recycle

    DEFF Research Database (Denmark)

    Gani, Rafiqul; Jimenez, Edgar Ramirez

    2004-01-01

    This paper presents a methodology for a systematic model-based analysis and the results obtained from it for an integrated design and analysis of reaction-separation systems with recycle. The methodology (systematic approach) consists of three stages where stage 1 identifies the limiting values...

  18. Model Experiment of Thermal Runaway Reactions Using the Aluminum-Hydrochloric Acid Reaction

    Science.gov (United States)

    Kitabayashi, Suguru; Nakano, Masayoshi; Nishikawa, Kazuyuki; Koga, Nobuyoshi

    2016-01-01

    A laboratory exercise for the education of students about thermal runaway reactions based on the reaction between aluminum and hydrochloric acid as a model reaction is proposed. In the introductory part of the exercise, the induction period and subsequent thermal runaway behavior are evaluated via a simple observation of hydrogen gas evolution and…

  19. Ligand modeling and design

    Energy Technology Data Exchange (ETDEWEB)

    Hay, B.P. [Pacific Northwest National Lab., Richland, WA (United States)

    1997-10-01

    The purpose of this work is to develop and implement a molecular design basis for selecting organic ligands that would be used in the cost-effective removal of specific radionuclides from nuclear waste streams. Organic ligands with metal ion specificity are critical components in the development of solvent extraction and ion exchange processes that are highly selective for targeted radionuclides. The traditional approach to the development of such ligands involves lengthy programs of organic synthesis and testing, which in the absence of reliable methods for screening compounds before synthesis, results in wasted research effort. The author`s approach breaks down and simplifies this costly process with the aid of computer-based molecular modeling techniques. Commercial software for organic molecular modeling is being configured to examine the interactions between organic ligands and metal ions, yielding an inexpensive, commercially or readily available computational tool that can be used to predict the structures and energies of ligand-metal complexes. Users will be able to correlate the large body of existing experimental data on structure, solution binding affinity, and metal ion selectivity to develop structural design criteria. These criteria will provide a basis for selecting ligands that can be implemented in separations technologies through collaboration with other DOE national laboratories and private industry. The initial focus will be to select ether-based ligands that can be applied to the recovery and concentration of the alkali and alkaline earth metal ions including cesium, strontium, and radium.

  20. EMPIRE-II statistical model code for nuclear reaction calculations

    Energy Technology Data Exchange (ETDEWEB)

    Herman, M [International Atomic Energy Agency, Vienna (Austria)

    2001-12-15

    EMPIRE II is a nuclear reaction code, comprising various nuclear models, and designed for calculations in the broad range of energies and incident particles. A projectile can be any nucleon or Heavy Ion. The energy range starts just above the resonance region, in the case of neutron projectile, and extends up to few hundreds of MeV for Heavy Ion induced reactions. The code accounts for the major nuclear reaction mechanisms, such as optical model (SCATB), Multistep Direct (ORION + TRISTAN), NVWY Multistep Compound, and the full featured Hauser-Feshbach model. Heavy Ion fusion cross section can be calculated within the simplified coupled channels approach (CCFUS). A comprehensive library of input parameters covers nuclear masses, optical model parameters, ground state deformations, discrete levels and decay schemes, level densities, fission barriers (BARFIT), moments of inertia (MOMFIT), and {gamma}-ray strength functions. Effects of the dynamic deformation of a fast rotating nucleus can be taken into account in the calculations. The results can be converted into the ENDF-VI format using the accompanying code EMPEND. The package contains the full EXFOR library of experimental data. Relevant EXFOR entries are automatically retrieved during the calculations. Plots comparing experimental results with the calculated ones can be produced using X4TOC4 and PLOTC4 codes linked to the rest of the system through bash-shell (UNIX) scripts. The graphic user interface written in Tcl/Tk is provided. (author)

  1. Kinetic modelling of the Maillard reaction between proteins and sugars

    NARCIS (Netherlands)

    Brands, C.M.J.

    2002-01-01

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

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

  2. Design Modelling Symposium 2015

    CERN Document Server

    Tamke, Martin; Gengnagel, Christoph; Faircloth, Billie; Scheurer, Fabian

    2015-01-01

    This book reflects and expands on the current trend in the building industry to understand, simulate and ultimately design buildings by taking into consideration the interlinked elements and forces that act on them. This approach overcomes the traditional, exclusive focus on building tasks, while posing new challenges in all areas of the industry from material and structural to the urban scale. Contributions from invited experts, papers and case studies provide the reader with a comprehensive overview of the field, as well as perspectives from related disciplines, such as computer science. The chapter authors were invited speakers at the 5th Symposium "Modelling Behaviour", which took place at the CITA in Copenhagen in September 2015.

  3. Database modeling and design logical design

    CERN Document Server

    Teorey, Toby J; Nadeau, Tom; Jagadish, HV

    2011-01-01

    Database systems and database design technology have undergone significant evolution in recent years. The relational data model and relational database systems dominate business applications; in turn, they are extended by other technologies like data warehousing, OLAP, and data mining. How do you model and design your database application in consideration of new technology or new business needs? In the extensively revised fifth edition, you'll get clear explanations, lots of terrific examples and an illustrative case, and the really practical advice you have come to count on--with design rules

  4. Database modeling and design logical design

    CERN Document Server

    Teorey, Toby J; Nadeau, Tom; Jagadish, HV

    2005-01-01

    Database systems and database design technology have undergone significant evolution in recent years. The relational data model and relational database systems dominate business applications; in turn, they are extended by other technologies like data warehousing, OLAP, and data mining. How do you model and design your database application in consideration of new technology or new business needs? In the extensively revised fourth edition, you'll get clear explanations, lots of terrific examples and an illustrative case, and the really practical advice you have come to count on--with design rul

  5. Quantum Chemical Modeling of Enzymatic Reactions: The Case of Decarboxylation.

    Science.gov (United States)

    Liao, Rong-Zhen; Yu, Jian-Guo; Himo, Fahmi

    2011-05-10

    We present a systematic study of the decarboxylation step of the enzyme aspartate decarboxylase with the purpose of assessing the quantum chemical cluster approach for modeling this important class of decarboxylase enzymes. Active site models ranging in size from 27 to 220 atoms are designed, and the barrier and reaction energy of this step are evaluated. To model the enzyme surrounding, homogeneous polarizable medium techniques are used with several dielectric constants. The main conclusion is that when the active site model reaches a certain size, the solvation effects from the surroundings saturate. Similar results have previously been obtained from systematic studies of other classes of enzymes, suggesting that they are of a quite general nature.

  6. Use of nuclear reaction models in cross section calculations

    International Nuclear Information System (INIS)

    Grimes, S.M.

    1975-03-01

    The design of fusion reactors will require information about a large number of neutron cross sections in the MeV region. Because of the obvious experimental difficulties, it is probable that not all of the cross sections of interest will be measured. Current direct and pre-equilibrium models can be used to calculate non-statistical contributions to neutron cross sections from information available from charged particle reaction studies; these are added to the calculated statistical contribution. Estimates of the reliability of such calculations can be derived from comparisons with the available data. (3 tables, 12 figures) (U.S.)

  7. Developed Hybrid Model for Propylene Polymerisation at Optimum Reaction Conditions

    Directory of Open Access Journals (Sweden)

    Mohammad Jakir Hossain Khan

    2016-02-01

    Full Text Available A statistical model combined with CFD (computational fluid dynamic method was used to explain the detailed phenomena of the process parameters, and a series of experiments were carried out for propylene polymerisation by varying the feed gas composition, reaction initiation temperature, and system pressure, in a fluidised bed catalytic reactor. The propylene polymerisation rate per pass was considered the response to the analysis. Response surface methodology (RSM, with a full factorial central composite experimental design, was applied to develop the model. In this study, analysis of variance (ANOVA indicated an acceptable value for the coefficient of determination and a suitable estimation of a second-order regression model. For better justification, results were also described through a three-dimensional (3D response surface and a related two-dimensional (2D contour plot. These 3D and 2D response analyses provided significant and easy to understand findings on the effect of all the considered process variables on expected findings. To diagnose the model adequacy, the mathematical relationship between the process variables and the extent of polymer conversion was established through the combination of CFD with statistical tools. All the tests showed that the model is an excellent fit with the experimental validation. The maximum extent of polymer conversion per pass was 5.98% at the set time period and with consistent catalyst and co-catalyst feed rates. The optimum conditions for maximum polymerisation was found at reaction temperature (RT 75 °C, system pressure (SP 25 bar, and 75% monomer concentration (MC. The hydrogen percentage was kept fixed at all times. The coefficient of correlation for reaction temperature, system pressure, and monomer concentration ratio, was found to be 0.932. Thus, the experimental results and model predicted values were a reliable fit at optimum process conditions. Detailed and adaptable CFD results were capable

  8. A computational study of pyrolysis reactions of lignin model compounds

    Science.gov (United States)

    Thomas Elder

    2010-01-01

    Enthalpies of reaction for the initial steps in the pyrolysis of lignin have been evaluated at the CBS-4m level of theory using fully substituted b-O-4 dilignols. Values for competing unimolecular decomposition reactions are consistent with results previously published for phenethyl phenyl ether models, but with lowered selectivity. Chain propagating reactions of free...

  9. Modelling Chemical Reasoning to Predict and Invent Reactions.

    Science.gov (United States)

    Segler, Marwin H S; Waller, Mark P

    2017-05-02

    The ability to reason beyond established knowledge allows organic chemists to solve synthetic problems and invent novel transformations. Herein, we propose a model that mimics chemical reasoning, and formalises reaction prediction as finding missing links in a knowledge graph. We have constructed a knowledge graph containing 14.4 million molecules and 8.2 million binary reactions, which represents the bulk of all chemical reactions ever published in the scientific literature. Our model outperforms a rule-based expert system in the reaction prediction task for 180 000 randomly selected binary reactions. The data-driven model generalises even beyond known reaction types, and is thus capable of effectively (re-)discovering novel transformations (even including transition metal-catalysed reactions). Our model enables computers to infer hypotheses about reactivity and reactions by only considering the intrinsic local structure of the graph and because each single reaction prediction is typically achieved in a sub-second time frame, the model can be used as a high-throughput generator of reaction hypotheses for reaction discovery. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Special design issues. Ion beam driver-reaction chamber interfaces

    International Nuclear Information System (INIS)

    Moir, R.W.; Peterson, R.R.; Kessler, G.

    1995-01-01

    Design issues of the interface between ion beam drivers and the reaction chamber for heavy ion beam and light ion beam inertial fusion drivers are discussed. The interface must provide for radiation protection of final focusing magnets, pumping of evaporated material and non-condensable gas that enter the beam ports, thermal insulation, heat removal, a.o.. Beam ports and focal magnets must be protected by neutronically thick shielding between the beam path and the magnet conductor. The required thickness of the shielding determines the minimum spacing between individual beams in a cluster of beams. The cone angle of this cluster can affect target performance. The beamlines are subjected to evaporated material, debris, and rapidly moving droplets. The reaction chambers used here are HYLIFE-II for indirect, HIBALL-II for direct drive. The light ion beam interface is based on the LIBRA and LIBRA-LiTE studies. In the case of HYLIFE-II, liquid jets must be demonstrated with a thickness of 0.5 m and with an edge that comes to within 10 mm of the beam edges to protect the ports. Design of compact focal arrays with enough shielding to give magnets an adequate lifetime must be achieved. As shielding is added the size of the beam array will grow and the target will drop. For HIBALL neutron shielding of the focal magnets provides an adequate lifetime. Replaceable special INPORT units will have to be developed in the region of the beam ports. For light ions transport issues have led to structures being placed close enough to the target that they experience a higher neutron damage rate and must be replaced once or twice a year, which would require remote maintenance. Light ion concepts could greatly benefit from a self-pinched transport scheme, though the details are unclear and the effect on availability is uncertain. Light and heavy ions have similar problems in keeping the gas in the drivers at a low density. Both will require active means to preserve this low density, while

  11. Including lateral interactions into microkinetic models of catalytic reactions

    DEFF Research Database (Denmark)

    Hellman, Anders; Honkala, Johanna Karoliina

    2007-01-01

    In many catalytic reactions lateral interactions between adsorbates are believed to have a strong influence on the reaction rates. We apply a microkinetic model to explore the effect of lateral interactions and how to efficiently take them into account in a simple catalytic reaction. Three differ...... different approximations are investigated: site, mean-field, and quasichemical approximations. The obtained results are compared to accurate Monte Carlo numbers. In the end, we apply the approximations to a real catalytic reaction, namely, ammonia synthesis....

  12. Probing the RAFT process using a model reaction between alkoxyamine and dithioester

    NARCIS (Netherlands)

    Zhou, Y.

    2012-01-01

    A small-molecular model reaction was designed to probe the reversible addition–fragmentation chain transfer (RAFT) process. In this reaction, alkoxyamine releases radicals that react in situ with dithioester through the RAFT process, generating new radicals through the fragmentation of the

  13. Effects of reaction-kinetic parameters on modeling reaction pathways in GaN MOVPE growth

    Science.gov (United States)

    Zhang, Hong; Zuo, Ran; Zhang, Guoyi

    2017-11-01

    In the modeling of the reaction-transport process in GaN MOVPE growth, the selections of kinetic parameters (activation energy Ea and pre-exponential factor A) for gas reactions are quite uncertain, which cause uncertainties in both gas reaction path and growth rate. In this study, numerical modeling of the reaction-transport process for GaN MOVPE growth in a vertical rotating disk reactor is conducted with varying kinetic parameters for main reaction paths. By comparisons of the molar concentrations of major Ga-containing species and the growth rates, the effects of kinetic parameters on gas reaction paths are determined. The results show that, depending on the values of the kinetic parameters, the gas reaction path may be dominated either by adduct/amide formation path, or by TMG pyrolysis path, or by both. Although the reaction path varies with different kinetic parameters, the predicted growth rates change only slightly because the total transport rate of Ga-containing species to the substrate changes slightly with reaction paths. This explains why previous authors using different chemical models predicted growth rates close to the experiment values. By varying the pre-exponential factor for the amide trimerization, it is found that the more trimers are formed, the lower the growth rates are than the experimental value, which indicates that trimers are poor growth precursors, because of thermal diffusion effect caused by high temperature gradient. The effective order for the contribution of major species to growth rate is found as: pyrolysis species > amides > trimers. The study also shows that radical reactions have little effect on gas reaction path because of the generation and depletion of H radicals in the chain reactions when NH2 is considered as the end species.

  14. Effect of lateralized design on muscle and joint reaction forces for reverse shoulder arthroplasty.

    Science.gov (United States)

    Liou, William; Yang, Yang; Petersen-Fitts, Graysen R; Lombardo, Daniel J; Stine, Sasha; Sabesan, Vani J

    2017-04-01

    Manufacturers of reverse shoulder arthroplasty (RSA) implants have recently designed innovative implants to optimize performance in rotator cuff-deficient shoulders. These advancements are not without tradeoffs and can have negative biomechanical effects. The objective of this study was to develop an integrated finite element analysis-kinematic model to compare the muscle forces and joint reaction forces (JRFs) of 3 different RSA designs. A kinematic model of a normal shoulder joint was adapted from the Delft model and integrated with the well-validated OpenSim shoulder model. Static optimizations then allowed for calculation of the individual muscle forces, moment arms, and JRFs relative to net joint moments. Three-dimensional computer models of 3 RSA designs-humeral lateralized design (HLD), glenoid lateralized design, and Grammont design-were integrated, and parametric studies were performed. Overall, there were decreases in deltoid and rotator cuff muscle forces for all 3 RSA designs. These decreases were greatest in the middle deltoid of the HLD model for abduction and flexion and in the rotator cuff muscles under both internal rotation and external rotation. The JRFs in abduction and flexion decreased similarly for all RSA designs compared with the normal shoulder model, with the greatest decrease seen in the HLD model. These findings demonstrate that the design characteristics implicit in these modified RSA prostheses result in mechanical differences most prominently seen in the deltoid muscle and overall JRFs. Further research using this novel integrated model can help guide continued optimization of RSA design and clinical outcomes. Copyright © 2017 Journal of Shoulder and Elbow Surgery Board of Trustees. Published by Elsevier Inc. All rights reserved.

  15. Modelling human behaviours and reactions under dangerous environment

    OpenAIRE

    Kang, J; Wright, D K; Qin, S F; Zhao, Y

    2005-01-01

    This paper describes the framework of a real-time simulation system to model human behavior and reactions in dangerous environments. The system utilizes the latest 3D computer animation techniques, combined with artificial intelligence, robotics and psychology, to model human behavior, reactions and decision making under expected/unexpected dangers in real-time in virtual environments. The development of the system includes: classification on the conscious/subconscious behaviors and reactions...

  16. Nucleic acids for the rational design of reaction circuits.

    Science.gov (United States)

    Padirac, Adrien; Fujii, Teruo; Rondelez, Yannick

    2013-08-01

    Nucleic acid-based circuits are rationally designed in vitro assemblies that can perform complex preencoded programs. They can be used to mimic in silico computations. Recent works emphasized the modularity and robustness of these circuits, which allow their scaling-up. Another new development has led to dynamic, time-responsive systems that can display emergent behaviors like oscillations. These are closely related to biological architectures and provide an in vitro model of in vivo information processing. Nucleic acid circuits have already been used to handle various processes for technological or biotechnological purposes. Future applications of these chemical smart systems will benefit from the rapidly growing ability to design, construct, and model nucleic acid circuits of increasing size. Copyright © 2012 Elsevier Ltd. All rights reserved.

  17. Reaction-diffusion models of decontamination

    DEFF Research Database (Denmark)

    Hjorth, Poul G.

    A contaminant, which also contains a polymer is in the form of droplets on a solid surface. It is to be removed by the action of a decontaminant, which is applied in aqueous solution. The contaminant is only sparingly soluble in water, so the reaction mechanism is that it slowly dissolves...

  18. Multi-criteria comparative evaluation of spallation reaction models

    Science.gov (United States)

    Andrianov, Andrey; Andrianova, Olga; Konobeev, Alexandr; Korovin, Yury; Kuptsov, Ilya

    2017-09-01

    This paper presents an approach to a comparative evaluation of the predictive ability of spallation reaction models based on widely used, well-proven multiple-criteria decision analysis methods (MAVT/MAUT, AHP, TOPSIS, PROMETHEE) and the results of such a comparison for 17 spallation reaction models in the presence of the interaction of high-energy protons with natPb.

  19. DSMC Modeling of Flows with Recombination Reactions

    Science.gov (United States)

    2017-06-23

    its exact analytic integration to provide equally simple temperature dependent reaction rate constant. This is mostly due to the discrete internal... discrete rotational mode may be replaced by its continuous analog, the vibrational mode cannot be simplified this way due to large energy spacing...Rogasinsky, “Analysis of the numerical techniques of the direct simulation Monte Carlo method in the rarefied gas dynamics,” Russ. J. Numer. Anal. Math

  20. Model photo reaction centers via genetic engineering

    Energy Technology Data Exchange (ETDEWEB)

    Zhiyu Wang; DiMagno, T.J.; Popov, M.; Norris, J.R. [Argonne National Lab., IL (United States)]|[Chicago Univ., IL (United States). Dept. of Chemistry; Chikin Chan; Fleming, G. [Chicago Univ., IL (United States). Dept. of Chemistry; Jau Tang; Hanson, D.; Schiffer, M. [Argonne National Lab., IL (United States)

    1992-12-31

    A series of reaction centers of Rhodococcus capsulatus isolated from a set of mutated organisms modified by site-directed mutagenesis at residues M208 and L181 are described. Changes in the amino acid at these sites affect both the energetics of the systems as well as the chemical kinetics for the initial ET event. Two empirical relations among the different mutants for the reduction potential and the ET rate are presented.

  1. Model photo reaction centers via genetic engineering

    Energy Technology Data Exchange (ETDEWEB)

    Zhiyu Wang; DiMagno, T.J.; Popov, M.; Norris, J.R. (Argonne National Lab., IL (United States) Chicago Univ., IL (United States). Dept. of Chemistry); Chikin Chan; Fleming, G. (Chicago Univ., IL (United States). Dept. of Chemistry); Jau Tang; Hanson, D.; Schiffer, M. (Argonne National Lab., IL (United States))

    1992-01-01

    A series of reaction centers of Rhodococcus capsulatus isolated from a set of mutated organisms modified by site-directed mutagenesis at residues M208 and L181 are described. Changes in the amino acid at these sites affect both the energetics of the systems as well as the chemical kinetics for the initial ET event. Two empirical relations among the different mutants for the reduction potential and the ET rate are presented.

  2. Design and Stability of an On-Orbit Attitude Control System Using Reaction Control Thrusters

    Science.gov (United States)

    Hall, Robert A.; Hough, Steven; Orphee, Carolina; Clements, Keith

    2016-01-01

    Basic principles for the design and stability of a spacecraft on-orbit attitude control system employing on-off Reaction Control System (RCS) thrusters are presented. Both vehicle dynamics and the control system actuators are inherently nonlinear, hence traditional linear control system design approaches are not directly applicable. This paper has two main aspects: It summarizes key RCS design principles from earlier NASA vehicles, notably the Space Shuttle and Space Station programs, and introduces advances in the linear modelling and analyses of a phase plane control system derived in the initial development of the NASA's next upper stage vehicle, the Exploration Upper Stage (EUS). Topics include thruster hardware specifications, phase plane design and stability, jet selection approaches, filter design metrics, and RCS rotational maneuver logic.

  3. Modelling of chemical reactions in metallurgical processes

    OpenAIRE

    Kinaci, M. Efe; Lichtenegger, Thomas; Schneiderbauer, Simon

    2017-01-01

    Iron-ore reduction has attracted much interest in the last three decades since it can be considered as a core process in steel industry. The iron-ore is reduced to iron with the use of blast furnace and fluidized bed technologies. To investigate the harsh conditions inside fluidized bed reactors, computational tools can be utilized. One such tool is the CFD-DEM method, in which the gas phase reactions and governing equations are calculated in the Eulerian (CFD) side, whereas the particle reac...

  4. SurfKin: an ab initio kinetic code for modeling surface reactions.

    Science.gov (United States)

    Le, Thong Nguyen-Minh; Liu, Bin; Huynh, Lam K

    2014-10-05

    In this article, we describe a C/C++ program called SurfKin (Surface Kinetics) to construct microkinetic mechanisms for modeling gas-surface reactions. Thermodynamic properties of reaction species are estimated based on density functional theory calculations and statistical mechanics. Rate constants for elementary steps (including adsorption, desorption, and chemical reactions on surfaces) are calculated using the classical collision theory and transition state theory. Methane decomposition and water-gas shift reaction on Ni(111) surface were chosen as test cases to validate the code implementations. The good agreement with literature data suggests this is a powerful tool to facilitate the analysis of complex reactions on surfaces, and thus it helps to effectively construct detailed microkinetic mechanisms for such surface reactions. SurfKin also opens a possibility for designing nanoscale model catalysts. Copyright © 2014 Wiley Periodicals, Inc.

  5. Analytically solvable models of reaction-diffusion systems

    Energy Technology Data Exchange (ETDEWEB)

    Zemskov, E P; Kassner, K [Institut fuer Theoretische Physik, Otto-von-Guericke-Universitaet, Universitaetsplatz 2, 39106 Magdeburg (Germany)

    2004-05-01

    We consider a class of analytically solvable models of reaction-diffusion systems. An analytical treatment is possible because the nonlinear reaction term is approximated by a piecewise linear function. As particular examples we choose front and pulse solutions to illustrate the matching procedure in the one-dimensional case.

  6. Co-designing business models

    DEFF Research Database (Denmark)

    Gudiksen, Sune Klok

    2015-01-01

    in a system, product or service for a particular end-user. In this dissertation, co-design and design games enter a new frontier - business models - and move towards being a part of a broader innovation agenda. The research deals with a double concern: First, the transfer of co-design and the subfield design...... games into business model experimentation to investigate how this might be useful in this new application domain. Second, investigate what can be added to the transferring field co-design, hereunder especially design games. The research into this double concern is conducted through an approach assembled...... of business cases and games are investigated through video interaction analysis, observations during the activities, and evaluation rounds. Central to the first concern in this research is that in innovation studies and in business practises the notion of business model experimentation is becoming...

  7. Constituent rearrangement model and large transverse momentum reactions

    International Nuclear Information System (INIS)

    Igarashi, Yuji; Imachi, Masahiro; Matsuoka, Takeo; Otsuki, Shoichiro; Sawada, Shoji.

    1978-01-01

    In this chapter, two models based on the constituent rearrangement picture for large p sub( t) phenomena are summarized. One is the quark-junction model, and the other is the correlating quark rearrangement model. Counting rules of the models apply to both two-body reactions and hadron productions. (author)

  8. EXPLORING THE DESIGN AND USE OF MOLECULAR ANIMATIONS THAT CONFLICT FOR UNDERSTANDING CHEMICAL REACTIONS

    Directory of Open Access Journals (Sweden)

    Resa M. Kelly

    Full Text Available Understanding chemical reactions conceptually involves recognizing characteristics of observable phenomena and envisioning how atoms, ions and molecules move and interact to cause the macroscopic changes. Our research focuses on the development of effective strategies for designing and presenting visualizations (videos and animations to assist students with making connections between macroscopic and molecular level behaviors of chemical reactions. Specifically, we study how students, who view videos of a redox reaction that exhibits obvious signs of macroscopic chemical change, can determine which molecular animation of a set of contrasting animations is best supported by its fit with experimental evidence. Herein we describe how we develop our videos and animations, and how students are learning from this animation task. Students who select inaccurate animation models are often enticed by a model that is easier to explain and fits with their understanding of reaction equations. We note that even though students indicate a preference for one animation over another, they often revise their drawn representations to fit with features from multiple animations. With the assistance of eye tracking research, we are gaining a better understanding of what students view and how they make sense of it.

  9. Modeling Reaction Control System Effects on Mars Odyssey

    National Research Council Canada - National Science Library

    Hanna, Jill

    2002-01-01

    ...) simulations to determine rotational motion of the spacecraft. The main objective of this study was to assess the reaction control system models and their effects on the atmospheric flight of Odyssey...

  10. Stability Analysis of a Reaction-Diffusion System Modeling Atherogenesis

    KAUST Repository

    Ibragimov, Akif; Ritter, Laura; Walton, Jay R.

    2010-01-01

    This paper presents a linear, asymptotic stability analysis for a reaction-diffusionconvection system modeling atherogenesis, the initiation of atherosclerosis, as an inflammatory instability. Motivated by the disease paradigm articulated by Ross

  11. A study on the hierarchy model of nuclear reactions

    International Nuclear Information System (INIS)

    Kitazoe, Yasuhiro; Sekiya, Tamotsu

    1975-01-01

    The application of the hierarchy model of nuclear reaction is discussed, and the hierarchy model means that the compound nucleus state is formed after several steps, at least, one step of reaction. This model was applied to the analysis of the observed cross sections of 235 U and some other elements. Neglecting exchange scattering effect, the equations for the total neutron cross section of 235 U were obtained. One of these equations describes explicitly the hierarchy of the transition from intermediate reaction state Xm into the compound nucleus state Xs, and another one describes the cross section averaged over an energy interval larger than the average level spacing of compound nucleus eigenvalues. The hierarchy of reaction mechanism was investigated in more detail, and the hierarchy model was applied to the case of unresolved energy region. It was not tried to evaluate the strength function in the mass region (A>140), since the effect of nuclear deformation was neglected in the task. (Iwase, T.)

  12. Computational Design Modelling : Proceedings of the Design Modelling Symposium

    CERN Document Server

    Kilian, Axel; Palz, Norbert; Scheurer, Fabian

    2012-01-01

    This book publishes the peer-reviewed proceeding of the third Design Modeling Symposium Berlin . The conference constitutes a platform for dialogue on experimental practice and research within the field of computationally informed architectural design. More than 60 leading experts the computational processes within the field of computationally informed architectural design to develop a broader and less exotic building practice that bears more subtle but powerful traces of the complex tool set and approaches we have developed and studied over recent years. The outcome are new strategies for a reasonable and innovative implementation of digital potential in truly innovative and radical design guided by both responsibility towards processes and the consequences they initiate.

  13. Formal modeling of a system of chemical reactions under uncertainty.

    Science.gov (United States)

    Ghosh, Krishnendu; Schlipf, John

    2014-10-01

    We describe a novel formalism representing a system of chemical reactions, with imprecise rates of reactions and concentrations of chemicals, and describe a model reduction method, pruning, based on the chemical properties. We present two algorithms, midpoint approximation and interval approximation, for construction of efficient model abstractions with uncertainty in data. We evaluate computational feasibility by posing queries in computation tree logic (CTL) on a prototype of extracellular-signal-regulated kinase (ERK) pathway.

  14. Precompound decay models for medium energy nuclear reactions

    International Nuclear Information System (INIS)

    Blann, M.

    1989-11-01

    The formulations used for precompound decay models are presented and explained in terms of the physics of the intranuclear cascade model. Several features of spectra of medium energy (10--1000 MeV) reactions are summarized. Results of precompound plus evaporation calculations from the code ALICE are compared with a wide body of proton, alpha, and heavy ion induced reaction data to illustrate both the power and deficiencies of predicting yield of these reactions in the medium energy regime. 23 refs., 13 figs

  15. Modeling and design of reacting systems with phase transfer catalysis

    DEFF Research Database (Denmark)

    Piccolo, Chiara; Hodges, George; Piccione, Patrick M.

    2011-01-01

    Issues related to the design of biphasic (liquid) catalytic reaction operations are discussed. A chemical system involving the reaction of an organic-phase soluble reactant (A) with an aqueous-phase soluble reactant (B) in the presence of phase transfer catalyst (PTC) is modeled and based on it......, some of the design issues related to improved reaction operation are analyzed. Since the solubility of the different forms of the PTC in the organic solvent affects ultimately the catalyst partition coefficients, therefore, the organic solvent plays an important role in the design of PTC-based reacting...

  16. Safe design and operation of tank reactors for multiple-reaction networks: uniqueness and multiplicity

    NARCIS (Netherlands)

    Westerterp, K.R.; Westerink, E.J.

    1990-01-01

    A method is developed to design a tank reactor in which a network of reactions is carried out. The network is a combination of parallel and consecutive reactions. The method ensures unique operation. Dimensionless groups are used which are either representative of properties of the reaction system

  17. Electromagnetic modeling in accelerator designs

    International Nuclear Information System (INIS)

    Cooper, R.K.; Chan, K.C.D.

    1990-01-01

    Through the years, electromagnetic modeling using computers has proved to be a cost-effective tool for accelerator designs. Traditionally, electromagnetic modeling of accelerators has been limited to resonator and magnet designs in two dimensions. In recent years with the availability of powerful computers, electromagnetic modeling of accelerators has advanced significantly. Through the above conferences, it is apparent that breakthroughs have been made during the last decade in two important areas: three-dimensional modeling and time-domain simulation. Success in both these areas have been made possible by the increasing size and speed of computers. In this paper, the advances in these two areas will be described

  18. Level Design as Model Transformation

    NARCIS (Netherlands)

    Dormans, Joris

    2011-01-01

    This paper frames the process of designing a level in a game as a series of model transformations. The transformations correspond to the application of particular design principles, such as the use of locks and keys to transform a linear mission into a branching space. It shows that by using rewrite

  19. A brief overview of models of nucleon-induced reactions

    International Nuclear Information System (INIS)

    Carlson, B.V.

    2003-01-01

    The basic features of low to intermediate energy nucleon-induced reactions are discussed within the contexts of the optical model, the statistical model, preequilibrium and intranuclear cascade models. The calculation of cross sections and other scattering quantities are described. (author)

  20. Cellular automaton model of coupled mass transport and chemical reactions

    International Nuclear Information System (INIS)

    Karapiperis, T.

    1994-01-01

    Mass transport, coupled with chemical reactions, is modelled as a cellular automaton in which solute molecules perform a random walk on a lattice and react according to a local probabilistic rule. Assuming molecular chaos and a smooth density function, we obtain the standard reaction-transport equations in the continuum limit. The model is applied to the reactions a + b ↔c and a + b →c, where we observe interesting macroscopic effects resulting from microscopic fluctuations and spatial correlations between molecules. We also simulate autocatalytic reaction schemes displaying spontaneous formation of spatial concentration patterns. Finally, we propose and discuss the limitations of a simple model for mineral-solute interaction. (author) 5 figs., 20 refs

  1. Modeling Languages Refine Vehicle Design

    Science.gov (United States)

    2009-01-01

    Cincinnati, Ohio s TechnoSoft Inc. is a leading provider of object-oriented modeling and simulation technology used for commercial and defense applications. With funding from Small Business Innovation Research (SBIR) contracts issued by Langley Research Center, the company continued development on its adaptive modeling language, or AML, originally created for the U.S. Air Force. TechnoSoft then created what is now known as its Integrated Design and Engineering Analysis Environment, or IDEA, which can be used to design a variety of vehicles and machinery. IDEA's customers include clients in green industries, such as designers for power plant exhaust filtration systems and wind turbines.

  2. Classical kinematic model for direct reactions of oriented reagents

    International Nuclear Information System (INIS)

    Schechter, I.; Prisant, M.G.; Levine, R.D.

    1987-01-01

    A simple kinematic model based on the concept of an orientation-dependent critical configuration for reaction is introduced and applied. The model serves two complementary purposes. In the predictive mode the model provides an easily implemented procedure for computing the reactivity of oriented reagents (including those actually amenable to measure) from a given potential energy surface. The predictions of the model are compared against classical trajectory results for the H + D 2 reaction. By use of realistic potential energy surfaces the model is applied to the Li + HF and O + HCl reactions where the HX molecules are pumped by a polarized laser. A given classical trajectory is deemed reactive or not according to whether it can surmount the barrier at that particular orientation. The essential difference with the model of Levine and Bernstein is that the averaging over initial conditions is performed by using a Monte Carlo integration. One can therefore use the correct orientation-dependent shape (and not only height) of the barrier to reaction and, furthermore, use oriented or aligned reagents. Since the only numerical step is a Monte Carlo sampling of initial conditions, very many trajectories can be run. This suffices to determine the reaction cross section for different initial conditions. To probe the products, they have employed the kinematic approach of Elsum and Gordon. The result is a model where, under varying initial conditions, examining final-state distributions or screening different potential energy surfaces can be efficiently carried out

  3. PhreeqcRM: A reaction module for transport simulators based on the geochemical model PHREEQC

    Science.gov (United States)

    Parkhurst, David L.; Wissmeier, Laurin

    2015-01-01

    PhreeqcRM is a geochemical reaction module designed specifically to perform equilibrium and kinetic reaction calculations for reactive transport simulators that use an operator-splitting approach. The basic function of the reaction module is to take component concentrations from the model cells of the transport simulator, run geochemical reactions, and return updated component concentrations to the transport simulator. If multicomponent diffusion is modeled (e.g., Nernst–Planck equation), then aqueous species concentrations can be used instead of component concentrations. The reaction capabilities are a complete implementation of the reaction capabilities of PHREEQC. In each cell, the reaction module maintains the composition of all of the reactants, which may include minerals, exchangers, surface complexers, gas phases, solid solutions, and user-defined kinetic reactants.PhreeqcRM assigns initial and boundary conditions for model cells based on standard PHREEQC input definitions (files or strings) of chemical compositions of solutions and reactants. Additional PhreeqcRM capabilities include methods to eliminate reaction calculations for inactive parts of a model domain, transfer concentrations and other model properties, and retrieve selected results. The module demonstrates good scalability for parallel processing by using multiprocessing with MPI (message passing interface) on distributed memory systems, and limited scalability using multithreading with OpenMP on shared memory systems. PhreeqcRM is written in C++, but interfaces allow methods to be called from C or Fortran. By using the PhreeqcRM reaction module, an existing multicomponent transport simulator can be extended to simulate a wide range of geochemical reactions. Results of the implementation of PhreeqcRM as the reaction engine for transport simulators PHAST and FEFLOW are shown by using an analytical solution and the reactive transport benchmark of MoMaS.

  4. A Robust Design Applicability Model

    DEFF Research Database (Denmark)

    Ebro, Martin; Lars, Krogstie; Howard, Thomas J.

    2015-01-01

    to be applicable in organisations assigning a high importance to one or more factors that are known to be impacted by RD, while also experiencing a high level of occurrence of this factor. The RDAM supplements existing maturity models and metrics to provide a comprehensive set of data to support management......This paper introduces a model for assessing the applicability of Robust Design (RD) in a project or organisation. The intention of the Robust Design Applicability Model (RDAM) is to provide support for decisions by engineering management considering the relevant level of RD activities...

  5. Threat modeling designing for security

    CERN Document Server

    Shostack, Adam

    2014-01-01

    Adam Shostack is responsible for security development lifecycle threat modeling at Microsoft and is one of a handful of threat modeling experts in the world. Now, he is sharing his considerable expertise into this unique book. With pages of specific actionable advice, he details how to build better security into the design of systems, software, or services from the outset. You'll explore various threat modeling approaches, find out how to test your designs against threats, and learn effective ways to address threats that have been validated at Microsoft and other top companies. Systems secur

  6. Kinetic mechanism for modeling of electrochemical reactions.

    Science.gov (United States)

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

    2012-04-01

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

  7. Designing driver assistance systems with crossmodal signals: multisensory integration rules for saccadic reaction times apply.

    Directory of Open Access Journals (Sweden)

    Rike Steenken

    Full Text Available Modern driver assistance systems make increasing use of auditory and tactile signals in order to reduce the driver's visual information load. This entails potential crossmodal interaction effects that need to be taken into account in designing an optimal system. Here we show that saccadic reaction times to visual targets (cockpit or outside mirror, presented in a driving simulator environment and accompanied by auditory or tactile accessories, follow some well-known spatiotemporal rules of multisensory integration, usually found under confined laboratory conditions. Auditory nontargets speed up reaction time by about 80 ms. The effect tends to be maximal when the nontarget is presented 50 ms before the target and when target and nontarget are spatially coincident. The effect of a tactile nontarget (vibrating steering wheel was less pronounced and not spatially specific. It is shown that the average reaction times are well-described by the stochastic "time window of integration" model for multisensory integration developed by the authors. This two-stage model postulates that crossmodal interaction occurs only if the peripheral processes from the different sensory modalities terminate within a fixed temporal interval, and that the amount of crossmodal interaction manifests itself in an increase or decrease of second stage processing time. A qualitative test is consistent with the model prediction that the probability of interaction, but not the amount of crossmodal interaction, depends on target-nontarget onset asynchrony. A quantitative model fit yields estimates of individual participants' parameters, including the size of the time window. Some consequences for the design of driver assistance systems are discussed.

  8. Computer aided design, analysis and experimental investigation of membrane assisted batch reaction-separation systems

    DEFF Research Database (Denmark)

    Mitkowski, Piotr Tomasz; Buchaly, Carsten; Kreis, Peter

    2009-01-01

    Membrane assisted batch reaction operation offers an interesting option for equilibrium limited reaction systems in chemical and biochemical manufacturing by selective removal of one of the products and thereby increasing the product yield. The design of such hybrid systems need to take into acco......Membrane assisted batch reaction operation offers an interesting option for equilibrium limited reaction systems in chemical and biochemical manufacturing by selective removal of one of the products and thereby increasing the product yield. The design of such hybrid systems need to take...... into account the performance of each constituent element and the optimisation of the design must take into consideration their interdependency. In this paper use of a membrane, to assist in the synthesis of propyl-propionate is investigated through the use of a hybrid process design framework, which consists...... and separation functionalities and to design/analyse the hybrid scheme. The generated hybrid scheme has been validated through experiments involving an esterification reaction....

  9. Polymer and Membrane Design for Low Temperature Catalytic Reactions

    KAUST Repository

    Villalobos, Luis Francisco; Xie, Yihui; Nunes, Suzana Pereira; Peinemann, Klaus-Viktor

    2016-01-01

    Catalytically active asymmetric membranes have been developed with high loadings of palladium nanoparticles located solely in the membrane's ultrathin skin layer. The manufacturing of these membranes requires polymers with functional groups, which can form insoluble complexes with palladium ions. Three polymers have been synthesized for this purpose and a complexation/nonsolvent induced phase separation followed by a palladium reduction step is carried out to prepare such membranes. Parameters to optimize the skin layer thickness and porosity, the palladium loading in this layer, and the palladium nanoparticles size are determined. The catalytic activity of the membranes is verified with the reduction of a nitro-compound and with a liquid phase Suzuki-Miyaura coupling reaction. Very low reaction times are observed. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Polymer and Membrane Design for Low Temperature Catalytic Reactions

    KAUST Repository

    Villalobos, Luis Francisco

    2016-02-29

    Catalytically active asymmetric membranes have been developed with high loadings of palladium nanoparticles located solely in the membrane\\'s ultrathin skin layer. The manufacturing of these membranes requires polymers with functional groups, which can form insoluble complexes with palladium ions. Three polymers have been synthesized for this purpose and a complexation/nonsolvent induced phase separation followed by a palladium reduction step is carried out to prepare such membranes. Parameters to optimize the skin layer thickness and porosity, the palladium loading in this layer, and the palladium nanoparticles size are determined. The catalytic activity of the membranes is verified with the reduction of a nitro-compound and with a liquid phase Suzuki-Miyaura coupling reaction. Very low reaction times are observed. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Optimization of Maillard Reaction in Model System of Glucosamine and Cysteine Using Response Surface Methodology.

    Science.gov (United States)

    Arachchi, Shanika Jeewantha Thewarapperuma; Kim, Ye-Joo; Kim, Dae-Wook; Oh, Sang-Chul; Lee, Yang-Bong

    2017-03-01

    Sulfur-containing amino acids play important roles in good flavor generation in Maillard reaction of non-enzymatic browning, so aqueous model systems of glucosamine and cysteine were studied to investigate the effects of reaction temperature, initial pH, reaction time, and concentration ratio of glucosamine and cysteine. Response surface methodology was applied to optimize the independent reaction parameters of cysteine and glucosamine in Maillard reaction. Box-Behnken factorial design was used with 30 runs of 16 factorial levels, 8 axial levels and 6 central levels. The degree of Maillard reaction was determined by reading absorption at 425 nm in a spectrophotometer and Hunter's L, a, and b values. ΔE was consequently set as the fifth response factor. In the statistical analyses, determination coefficients (R 2 ) for their absorbance, Hunter's L, a, b values, and ΔE were 0.94, 0.79, 0.73, 0.96, and 0.79, respectively, showing that the absorbance and Hunter's b value were good dependent variables for this model system. The optimum processing parameters were determined to yield glucosamine-cysteine Maillard reaction product with higher absorbance and higher colour change. The optimum estimated absorbance was achieved at the condition of initial pH 8.0, 111°C reaction temperature, 2.47 h reaction time, and 1.30 concentration ratio. The optimum condition for colour change measured by Hunter's b value was 2.41 h reaction time, 114°C reaction temperature, initial pH 8.3, and 1.26 concentration ratio. These results can provide the basic information for Maillard reaction of aqueous model system between glucosamine and cysteine.

  12. Development of the Automatic Modeling System for Reaction Mechanisms Using REX+JGG

    Science.gov (United States)

    Takahashi, Takahiro; Kawai, Kohei; Nakai, Hiroyuki; Ema, Yoshinori

    The identification of appropriate reaction models is very helpful for developing chemical vapor deposition (CVD) processes. In this study, we developed an automatic modeling system that analyzes experimental data on the cross- sectional shapes of films deposited on substrates with nanometer- or micrometer-sized trenches. The system then identifies a suitable reaction model to describe the film deposition. The inference engine used by the system to model the reaction mechanism was designed using real-coded genetic algorithms (RCGAs): a generation alternation model named "just generation gap" (JGG) and a real-coded crossover named "real-coded ensemble crossover" (REX). We studied the effect of REX+JGG on the system's performance, and found that the system with REX+JGG was the most accurate and reliable at model identification among the algorithms that we studied.

  13. Cellular automaton model of mass transport with chemical reactions

    International Nuclear Information System (INIS)

    Karapiperis, T.; Blankleider, B.

    1993-10-01

    The transport and chemical reactions of solutes are modelled as a cellular automaton in which molecules of different species perform a random walk on a regular lattice and react according to a local probabilistic rule. The model describes advection and diffusion in a simple way, and as no restriction is placed on the number of particles at a lattice site, it is also able to describe a wide variety of chemical reactions. Assuming molecular chaos and a smooth density function, we obtain the standard reaction-transport equations in the continuum limit. Simulations on one-and two-dimensional lattices show that the discrete model can be used to approximate the solutions of the continuum equations. We discuss discrepancies which arise from correlations between molecules and how these discrepancies disappear as the continuum limit is approached. Of particular interest are simulations displaying long-time behaviour which depends on long-wavelength statistical fluctuations not accounted for by the standard equations. The model is applied to the reactions a + b ↔ c and a + b → c with homogeneous and inhomogeneous initial conditions as well as to systems subject to autocatalytic reactions and displaying spontaneous formation of spatial concentration patterns. (author) 9 figs., 34 refs

  14. Modeling Electric Double-Layers Including Chemical Reaction Effects

    DEFF Research Database (Denmark)

    Paz-Garcia, Juan Manuel; Johannesson, Björn; Ottosen, Lisbeth M.

    2014-01-01

    A physicochemical and numerical model for the transient formation of an electric double-layer between an electrolyte and a chemically-active flat surface is presented, based on a finite elements integration of the nonlinear Nernst-Planck-Poisson model including chemical reactions. The model works...... for symmetric and asymmetric multi-species electrolytes and is not limited to a range of surface potentials. Numerical simulations are presented, for the case of a CaCO3 electrolyte solution in contact with a surface with rate-controlled protonation/deprotonation reactions. The surface charge and potential...... are determined by the surface reactions, and therefore they depends on the bulk solution composition and concentration...

  15. Implementation of a vibrationally linked chemical reaction model for DSMC

    Science.gov (United States)

    Carlson, A. B.; Bird, Graeme A.

    1994-01-01

    A new procedure closely linking dissociation and exchange reactions in air to the vibrational levels of the diatomic molecules has been implemented in both one- and two-dimensional versions of Direct Simulation Monte Carlo (DSMC) programs. The previous modeling of chemical reactions with DSMC was based on the continuum reaction rates for the various possible reactions. The new method is more closely related to the actual physics of dissociation and is more appropriate to the particle nature of DSMC. Two cases are presented: the relaxation to equilibrium of undissociated air initially at 10,000 K, and the axisymmetric calculation of shuttle forebody heating during reentry at 92.35 km and 7500 m/s. Although reaction rates are not used in determining the dissociations or exchange reactions, the new method produces rates which agree astonishingly well with the published rates derived from experiment. The results for gas properties and surface properties also agree well with the results produced by earlier DSMC models, equilibrium air calculations, and experiment.

  16. Experimental and theoretical investigations on safety of the SNR - straight-tube design steam generator with sodium-water reactions

    International Nuclear Information System (INIS)

    Dumm, K.; Sauermann, F.; Schnitker, W.; Welter, A.

    A number of large sodium-water reaction tests has been performed in a steam generator model in order to verify the layout criteria of the SNR straight-tube design steam generators under accident conditions. The experimental setup is described. The test results and their applicability to the SNR steam generators are given and discussed. (U.S.)

  17. Mechanistic interpretation of glass reaction: Input to kinetic model development

    International Nuclear Information System (INIS)

    Bates, J.K.; Ebert, W.L.; Bradley, J.P.; Bourcier, W.L.

    1991-05-01

    Actinide-doped SRL 165 type glass was reacted in J-13 groundwater at 90 degree C for times up to 278 days. The reaction was characterized by both solution and solid analyses. The glass was seen to react nonstoichiometrically with preferred leaching of alkali metals and boron. High resolution electron microscopy revealed the formation of a complex layer structure which became separated from the underlying glass as the reaction progressed. The formation of the layer and its effect on continued glass reaction are discussed with respect to the current model for glass reaction used in the EQ3/6 computer simulation. It is concluded that the layer formed after 278 days is not protective and may eventually become fractured and generate particulates that may be transported by liquid water. 5 refs., 5 figs. , 3 tabs

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-12-10

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

  19. Regression analysis of a chemical reaction fouling model

    International Nuclear Information System (INIS)

    Vasak, F.; Epstein, N.

    1996-01-01

    A previously reported mathematical model for the initial chemical reaction fouling of a heated tube is critically examined in the light of the experimental data for which it was developed. A regression analysis of the model with respect to that data shows that the reference point upon which the two adjustable parameters of the model were originally based was well chosen, albeit fortuitously. (author). 3 refs., 2 tabs., 2 figs

  20. A model for reaction rates in turbulent reacting flows

    Science.gov (United States)

    Chinitz, W.; Evans, J. S.

    1984-01-01

    To account for the turbulent temperature and species-concentration fluctuations, a model is presented on the effects of chemical reaction rates in computer analyses of turbulent reacting flows. The model results in two parameters which multiply the terms in the reaction-rate equations. For these two parameters, graphs are presented as functions of the mean values and intensity of the turbulent fluctuations of the temperature and species concentrations. These graphs will facilitate incorporation of the model into existing computer programs which describe turbulent reacting flows. When the model was used in a two-dimensional parabolic-flow computer code to predict the behavior of an experimental, supersonic hydrogen jet burning in air, some improvement in agreement with the experimental data was obtained in the far field in the region near the jet centerline. Recommendations are included for further improvement of the model and for additional comparisons with experimental data.

  1. Advanced modeling of reaction cross sections for light nuclei

    International Nuclear Information System (INIS)

    Resler, D.A.

    1991-01-01

    The shell model/R-matrix technique of calculating nuclear reaction cross sections for light projectiles incident on light nuclei is discussed, particularly in the application of the technique to thermonuclear reactions. Details are presented on the computational methods for the shell model which display how easily the calculations can be performed. Results of the shell model/R-matrix technique are discussed as are some of the problems encountered in picking an appropriate nucleon-nucleon interaction for the large model spaces which must be used for current problems. The status of our work on developing an effective nucleon-nucleon interaction for use in large-basis shell model calculations is presented. This new interaction is based on a combination of global constraints and microscopic nuclear data. 23 refs., 6 figs., 2 tabs

  2. Modeling the Thiophene HDS reaction on a molecular level

    NARCIS (Netherlands)

    Diemann, E.; Weber, T.; Müller, A.

    1994-01-01

    The structure of MoS2/Al2O3 catalyst and the initial step of the hydrodesulfurization (HDS) reaction using an experimental model have been studied by in situ Raman-, infrared emission (IRE)-, inelastic electron tunneling (IET)-spectroscopy and thermal desorption measurements accompanied by molecular

  3. Design of an embedded inverse-feedforward biomolecular tracking controller for enzymatic reaction processes.

    Science.gov (United States)

    Foo, Mathias; Kim, Jongrae; Sawlekar, Rucha; Bates, Declan G

    2017-04-06

    Feedback control is widely used in chemical engineering to improve the performance and robustness of chemical processes. Feedback controllers require a 'subtractor' that is able to compute the error between the process output and the reference signal. In the case of embedded biomolecular control circuits, subtractors designed using standard chemical reaction network theory can only realise one-sided subtraction, rendering standard controller design approaches inadequate. Here, we show how a biomolecular controller that allows tracking of required changes in the outputs of enzymatic reaction processes can be designed and implemented within the framework of chemical reaction network theory. The controller architecture employs an inversion-based feedforward controller that compensates for the limitations of the one-sided subtractor that generates the error signals for a feedback controller. The proposed approach requires significantly fewer chemical reactions to implement than alternative designs, and should have wide applicability throughout the fields of synthetic biology and biological engineering.

  4. Nanolithographic Fabrication and Heterogeneous Reaction Studies ofTwo-Dimensional Platinum Model Catalyst Systems

    Energy Technology Data Exchange (ETDEWEB)

    Contreras, Anthony Marshall [Univ. of California, Berkeley, CA (United States)

    2006-05-20

    In order to better understand the fundamental components that govern catalytic activity, two-dimensional model platinum nanocatalyst arrays have been designed and fabricated. These catalysts arrays are meant to model the interplay of the metal and support important to industrial heterogeneous catalytic reactions. Photolithography and sub-lithographic techniques such as electron beam lithography, size reduction lithography and nanoimprint lithography have been employed to create these platinum nanoarrays. Both in-situ and ex-situ surface science techniques and catalytic reaction measurements were used to correlate the structural parameters of the system to catalytic activity.

  5. Reaction

    African Journals Online (AJOL)

    abp

    19 oct. 2017 ... Reaction to Mohamed Said Nakhli et al. concerning the article: "When the axillary block remains the only alternative in a 5 year old child". .... Bertini L1, Savoia G, De Nicola A, Ivani G, Gravino E, Albani A et al ... 2010;7(2):101-.

  6. Modifying conjoint methods to model managers' reactions to business environmental trends : an application to modeling retailer reactions to sales trends

    NARCIS (Netherlands)

    Oppewal, H.; Louviere, J.J.; Timmermans, H.J.P.

    2000-01-01

    This article proposes and demonstrates how conjoint methods can be adapted to allow the modeling of managerial reactions to various changes in economic and competitive environments and their effects on observed sales levels. Because in general micro-level data on strategic decision making over time

  7. KINETIC MODELS STUDY OF HYDRODESULPHURIZATION VACUUM DISTILLATE REACTION

    Directory of Open Access Journals (Sweden)

    AbdulMunem A. Karim

    2013-05-01

    Full Text Available    This study deals with  kinetics of hydrodesulphurization (HDS reaction of vacuum gas oil (611-833 K which was distillated from Kirkuk crude oil and which was obtained by blending the fractions, light vacuum gas oil (611 - 650 K, medium vacuum gas oil (650-690 K, heavy vacuum gas oil (690-727 K and very heavy vacuum gas oil (727-833 K.   The vacuum gas oil was hydrotreated on a commercial cobalt-molybdenum alumina catalyst presulfied at specified conditions in a laboratory trickle bed reactor. The reaction temperature range (583-643 K,liquid hourly space velocity range (1.5-3.75 h-1 and hydrogen pressure was kept constant at 3.5 MPa with hydrogen to oil ratio about 250 lt/lt.           The conversion results for desulphurization reaction appeared to obey the second order reaction. According to this model, the rate constants for desulphurization reaction were determined. Finally, the apparent activation energy (Ea, enthalpy of activation ( H* and entropy ( S* were calculated based on the values of rate constant (k2 and were equal 80.3792 KJ/mole, 75.2974 KJ/mole and 197.493 J/mole, respectively.

  8. Modelling biochemical reaction systems by stochastic differential equations with reflection.

    Science.gov (United States)

    Niu, Yuanling; Burrage, Kevin; Chen, Luonan

    2016-05-07

    In this paper, we gave a new framework for modelling and simulating biochemical reaction systems by stochastic differential equations with reflection not in a heuristic way but in a mathematical way. The model is computationally efficient compared with the discrete-state Markov chain approach, and it ensures that both analytic and numerical solutions remain in a biologically plausible region. Specifically, our model mathematically ensures that species numbers lie in the domain D, which is a physical constraint for biochemical reactions, in contrast to the previous models. The domain D is actually obtained according to the structure of the corresponding chemical Langevin equations, i.e., the boundary is inherent in the biochemical reaction system. A variant of projection method was employed to solve the reflected stochastic differential equation model, and it includes three simple steps, i.e., Euler-Maruyama method was applied to the equations first, and then check whether or not the point lies within the domain D, and if not perform an orthogonal projection. It is found that the projection onto the closure D¯ is the solution to a convex quadratic programming problem. Thus, existing methods for the convex quadratic programming problem can be employed for the orthogonal projection map. Numerical tests on several important problems in biological systems confirmed the efficiency and accuracy of this approach. Copyright © 2016 Elsevier Ltd. All rights reserved.

  9. Modelling of structural effects on chemical reactions in turbulent flows

    Energy Technology Data Exchange (ETDEWEB)

    Gammelsaeter, H.R.

    1997-12-31

    Turbulence-chemistry interactions are analysed using algebraic moment closure for the chemical reaction term. The coupling between turbulence and chemical length and time scales generate a complex interaction process. This interaction process is called structural effects in this work. The structural effects are shown to take place on all scales between the largest scale of turbulence and the scales of the molecular motions. The set of equations describing turbulent correlations involved in turbulent reacting flows are derived. Interactions are shown schematically using interaction charts. Algebraic equations for the turbulent correlations in the reaction rate are given using the interaction charts to include the most significant couplings. In the frame of fundamental combustion physics, the structural effects appearing on the small scales of turbulence are proposed modelled using a discrete spectrum of turbulent scales. The well-known problem of averaging the Arrhenius law, the specific reaction rate, is proposed solved using a presumed single variable probability density function and a sub scale model for the reaction volume. Although some uncertainties are expected, the principles are addressed. Fast chemistry modelling is shown to be consistent in the frame of algebraic moment closure when the turbulence-chemistry interaction is accounted for in the turbulent diffusion. The modelling proposed in this thesis is compared with experimental data for an laboratory methane flame and advanced probability density function modelling. The results show promising features. Finally it is shown a comparison with full scale measurements for an industrial burner. All features of the burner are captured with the model. 41 refs., 33 figs.

  10. Modelling of the spallation reaction: analysis and testing of nuclear models

    International Nuclear Information System (INIS)

    Toccoli, C.

    2000-01-01

    The spallation reaction is considered as a 2-step process. First a very quick stage (10 -22 , 10 -29 s) which corresponds to the individual interaction between the incident projectile and nucleons, this interaction is followed by a series of nucleon-nucleon collisions (intranuclear cascade) during which fast particles are emitted, the nucleus is left in a strongly excited level. Secondly a slower stage (10 -18 , 10 -19 s) during which the nucleus is expected to de-excite completely. This de-excitation is performed by evaporation of light particles (n, p, d, t, 3 He, 4 He) or/and fission or/and fragmentation. The HETC code has been designed to simulate spallation reactions, this simulation is based on the 2-steps process and on several models of intranuclear cascades (Bertini model, Cugnon model, Helder Duarte model), the evaporation model relies on the statistical theory of Weiskopf-Ewing. The purpose of this work is to evaluate the ability of the HETC code to predict experimental results. A methodology about the comparison of relevant experimental data with results of calculation is presented and a preliminary estimation of the systematic error of the HETC code is proposed. The main problem of cascade models originates in the difficulty of simulating inelastic nucleon-nucleon collisions, the emission of pions is over-estimated and corresponding differential spectra are badly reproduced. The inaccuracy of cascade models has a great impact to determine the excited level of the nucleus at the end of the first step and indirectly on the distribution of final residual nuclei. The test of the evaporation model has shown that the emission of high energy light particles is under-estimated. (A.C.)

  11. Limitations of the Weissler reaction as a model reaction for measuring the efficiency of hydrodynamic cavitation.

    Science.gov (United States)

    Morison, K R; Hutchinson, C A

    2009-01-01

    The Weissler reaction in which iodide is oxidised to a tri-iodide complex (I(3)(-)) has been widely used for measurement of the intensity of ultrasonic and hydrodynamic cavitation. It was used in this work to compare ultrasonic cavitation at 24 kHz with hydrodynamic cavitation using two different devices, one a venturi and the other a sudden expansion, operated up to 8.7 bar. Hydrodynamic cavitation had a maximum efficiency of about 5 x 10(-11) moles of I(3)(-) per joule of energy compared with the maximum of almost 8 x 10(-11) mol J(-1) for ultrasonic cavitation. Hydrodynamic cavitation was found to be most effective at 10 degrees C compared with 20 degrees C and 30 degrees C and at higher upstream pressures. However, it was found that in hydrodynamic conditions, even without cavitation, I(3)(-) was consumed at a rapid rate leading to an equilibrium concentration. It was concluded that the Weissler reaction was not a good model reaction for the assessment of the effectiveness of hydrodynamic cavitation.

  12. Improvement on reaction model for sodium-water reaction jet code and application analysis

    International Nuclear Information System (INIS)

    Itooka, Satoshi; Saito, Yoshinori; Okabe, Ayao; Fujimata, Kazuhiro; Murata, Shuuichi

    2000-03-01

    In selecting the reasonable DBL on steam generator (SG), it is necessary to improve analytical method for estimating the sodium temperature on failure propagation due to overheating. Improvement on sodium-water reaction (SWR) jet code (LEAP-JET ver.1.30) and application analysis to the water injection tests for confirmation of code propriety were performed. On the improvement of the code, a gas-liquid interface area density model was introduced to develop a chemical reaction model with a little dependence on calculation mesh size. The test calculation using the improved code (LEAP-JET ver.1.40) were carried out with conditions of the SWAT-3·Run-19 test and an actual scale SG. It is confirmed that the SWR jet behavior on the results and the influence to analysis result of a model are reasonable. For the application analysis to the water injection tests, water injection behavior and SWR jet behavior analyses on the new SWAT-1 (SWAT-1R) and SWAT-3 (SWAT-3R) tests were performed using the LEAP-BLOW code and the LEAP-JET code. In the application analysis of the LEAP-BLOW code, parameter survey study was performed. As the results, the condition of the injection nozzle diameter needed to simulate the water leak rate was confirmed. In the application analysis of the LEAP-JET code, temperature behavior of the SWR jet was investigated. (author)

  13. SNR-steam generator design with respect to large sodium water reactions

    International Nuclear Information System (INIS)

    Jong, J.J. de; Kellner, A.; Florie, C.J.L.

    1984-01-01

    This paper deals with the experiences gained during the licensing procedure for the steam generators for the SNR 300 LMFBR regarding large sodium-water reactions. A description is given of the different calculations executed to investigate the effects of large leaks on the 85 MW helical coiled and straight tube steam generators. The investigations on the helical coiled steam generators are divided in the formulations of fluid behaviour, dynamic force calculations, dynamic response calculation and finally stress analyses. Several results are shown. The investigations on the straight tube steam generators are performed using models describing fluid-structure interaction, coupled with stress analyses. Several results are presented. A description is given of the problems and necessary construction changes during the licensing process. Advises are given for future analyses and design concepts for second generation commercial size LMFBR steam generators with respect to large leaks; based on the experience, gained with SNR 300, and using some new calculations for SNR 2. (author)

  14. Design of a Gamma Reaction History Diagnostic for the National Ignition Facility

    International Nuclear Information System (INIS)

    Malone, R.M.; Cox, B.C.; Frogget, B.C.; Kaufman, M.I.; Tunnell, T.W.; Herrmann, H.W.; Evans, S.C.; Mack, J.M; Young, C.S.; Stoeffl, W.

    2009-01-01

    Gas Cherenkov detectors have been used to convert fusion gammas into photons to achieve gamma reaction history (GRH) measurements. These gas detectors include a converter, pressurized gas volume, relay optics, and a photon detector. A novel design for the National Ignition Facility (NIF) using 90 o Off-Axis Parabolic mirrors efficiently collects signal from fusion gammas with 8-ps time dispersion.1 Fusion gammas are converted to Compton electrons, which generate broadband Cherenkov light (our response is from 250 to 700 nm) in a pressurized gas cell. This light is relayed into a high-speed detector using three parabolic mirrors. The detector optics collect light from a 125-mm-diameter by 600-mm-long interchangeable gas (CO2 or SF6) volume. Because light is collected from source locations throughout the gas volume, the detector is positioned at the stop position rather than at an image position. The stop diameter and its position are independent of the light-generation locations along the gas cell. This design incorporates a fixed time delay that allows the detector to recover from prompt radiation. Optical ray tracings demonstrate how light can be collected from different angled trajectories of the Compton electrons as they traverse the gas volume. A Monte Carlo model of the conversion process from gammas to Cherenkov photons is used to generate photon trajectories. The collection efficiencies for different gamma energies are evaluated. At NIF, a cluster of four channels will allow for increased dynamic range, as well as different gamma energy thresholds. This GRH design is compared to a gas Cherenkov detector that utilizes a Cassegrain reflector now used at the OMEGA laser facility. 1. R. M. Malone, H. W. Herrmann, W. Stoeffl, J. M. Mack, C. S. Young, 'Gamma bang time/reaction history diagnostics for the National Ignition Facility using 90 o off-axis parabolic mirrors', Rev. Sci. Instrum. 79, 10E532 (2008)

  15. Research design models: a new category

    International Nuclear Information System (INIS)

    Burgeson, D.A.

    1983-01-01

    This paper discusses the concept of a research design model and how it differs from an engineering design model. Essentially, the research design model draws on the methods, materials and processes of engineering design models but more emphasis is placed on conceptualization in 3-D. Typically, equipment and processes in research are unique. Often, there are competing concepts from which to decide. The approach which is evolving at Sandia National Laboratories mixes preliminary, engineering and research design on the same model

  16. Numerical Simulation of Hydrogen Combustion: Global Reaction Model and Validation

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yun [School of Energy and Power Engineering, Xi’an Jiaotong University, Xi’an (China); Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY (United States); Liu, Yinhe, E-mail: yinheliu@mail.xjtu.edu.cn [School of Energy and Power Engineering, Xi’an Jiaotong University, Xi’an (China)

    2017-11-20

    Due to the complexity of modeling the combustion process in nuclear power plants, the global mechanisms are preferred for numerical simulation. To quickly perform the highly resolved simulations with limited processing resources of large-scale hydrogen combustion, a method based on thermal theory was developed to obtain kinetic parameters of global reaction mechanism of hydrogen–air combustion in a wide range. The calculated kinetic parameters at lower hydrogen concentration (C{sub hydrogen} < 20%) were validated against the results obtained from experimental measurements in a container and combustion test facility. In addition, the numerical data by the global mechanism (C{sub hydrogen} > 20%) were compared with the results by detailed mechanism. Good agreement between the model prediction and the experimental data was achieved, and the comparison between simulation results by the detailed mechanism and the global reaction mechanism show that the present calculated global mechanism has excellent predictable capabilities for a wide range of hydrogen–air mixtures.

  17. Numerical Simulation of Hydrogen Combustion: Global Reaction Model and Validation

    International Nuclear Information System (INIS)

    Zhang, Yun; Liu, Yinhe

    2017-01-01

    Due to the complexity of modeling the combustion process in nuclear power plants, the global mechanisms are preferred for numerical simulation. To quickly perform the highly resolved simulations with limited processing resources of large-scale hydrogen combustion, a method based on thermal theory was developed to obtain kinetic parameters of global reaction mechanism of hydrogen–air combustion in a wide range. The calculated kinetic parameters at lower hydrogen concentration (C hydrogen < 20%) were validated against the results obtained from experimental measurements in a container and combustion test facility. In addition, the numerical data by the global mechanism (C hydrogen > 20%) were compared with the results by detailed mechanism. Good agreement between the model prediction and the experimental data was achieved, and the comparison between simulation results by the detailed mechanism and the global reaction mechanism show that the present calculated global mechanism has excellent predictable capabilities for a wide range of hydrogen–air mixtures.

  18. NASA Ares I Launch Vehicle Roll and Reaction Control Systems Design Status

    Science.gov (United States)

    Butt, Adam; Popp, Chris G.; Pitts, Hank M.; Sharp, David J.

    2009-01-01

    This paper provides an update of design status following the preliminary design review of NASA s Ares I first stage roll and upper stage reaction control systems. The Ares I launch vehicle has been chosen to return humans to the moon, mars, and beyond. It consists of a first stage five segment solid rocket booster and an upper stage liquid bi-propellant J-2X engine. Similar to many launch vehicles, the Ares I has reaction control systems used to provide the vehicle with three degrees of freedom stabilization during the mission. During launch, the first stage roll control system will provide the Ares I with the ability to counteract induced roll torque. After first stage booster separation, the upper stage reaction control system will provide the upper stage element with three degrees of freedom control as needed. Trade studies and design assessments conducted on the roll and reaction control systems include: propellant selection, thruster arrangement, pressurization system configuration, and system component trades. Since successful completion of the preliminary design review, work has progressed towards the critical design review with accomplishments made in the following areas: pressurant / propellant tank, thruster assembly, and other component configurations, as well as thruster module design, and waterhammer mitigation approach. Also, results from early development testing are discussed along with plans for upcoming system testing. This paper concludes by summarizing the process of down selecting to the current baseline configuration for the Ares I roll and reaction control systems.

  19. Diabatic models with transferrable parameters for generalized chemical reactions

    International Nuclear Information System (INIS)

    Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

    2017-01-01

    Diabatic models applied to adiabatic electron-transfer theory yield many equations involving just a few parameters that connect ground-state geometries and vibration frequencies to excited-state transition energies and vibration frequencies to the rate constants for electron-transfer reactions, utilizing properties of the conical-intersection seam linking the ground and excited states through the Pseudo Jahn-Teller effect. We review how such simplicity in basic understanding can also be obtained for general chemical reactions. The key feature that must be recognized is that electron-transfer (or hole transfer) processes typically involve one electron (hole) moving between two orbitals, whereas general reactions typically involve two electrons or even four electrons for processes in aromatic molecules. Each additional moving electron leads to new high-energy but interrelated conical-intersection seams that distort the shape of the critical lowest-energy seam. Recognizing this feature shows how conical-intersection descriptors can be transferred between systems, and how general chemical reactions can be compared using the same set of simple parameters. Mathematical relationships are presented depicting how different conical-intersection seams relate to each other, showing that complex problems can be reduced into an effective interaction between the ground-state and a critical excited state to provide the first semi-quantitative implementation of Shaik’s “twin state” concept. Applications are made (i) demonstrating why the chemistry of the first-row elements is qualitatively so different to that of the second and later rows, (ii) deducing the bond-length alternation in hypothetical cyclohexatriene from the observed UV spectroscopy of benzene, (iii) demonstrating that commonly used procedures for modelling surface hopping based on inclusion of only the first-derivative correction to the Born-Oppenheimer approximation are valid in no region of the chemical

  20. The Phase Behavior Effect on the Reaction Engineering of Transesterification Reactions and Reactor Design for Continuous Biodiesel Production

    Science.gov (United States)

    Csernica, Stephen N.

    transitions from two phases to a single phase, or pseudo-single phase. The transition to a single phase or pseudo-single phase is a function of the methanol content. Regardless, the maximum observed reaction rate occurs at the point of the phase transition, when the concentration of triglycerides in the methanol phase is largest. The phase transition occurs due to the accumulation of the primary product, biodiesel methyl esters. Through various experiments, it was determined that the rate of the triglyceride mass transfer into the methanol phase, as well as the solubility of triglycerides in methanol, increases with increasing methyl ester concentration. Thus, there exists some critical methyl ester concentration which favors the formation of a single or pseudo-single phase system. The effect of the by-product glycerol on the reaction kinetics was also investigated. It was determined that at low methanol to triglyceride molar ratios, glycerol acts to inhibit the reaction rate and limit the overall triglyceride conversion. This occurs because glycerol accumulates in the methanol phase, i.e. the primary reaction volume. When glycerol is at relatively high concentrations within the methanol phase, triglycerides become excluded from the reaction volume. This greatly reduces the reaction rate and limits the overall conversion. As the concentration of methanol is increased, glycerol becomes diluted and the inhibitory effects become dampened. Assuming pseudo-homogeneous phase behavior, a simple kinetic model incorporating the inhibitory effects of glycerol was proposed based on batch reactor data. The kinetic model was primarily used to theoretically compare the performance of different types of continuous flow reactors for continuous biodiesel production. It was determined that the inhibitory effects of glycerol result in the requirement of very large reactor volumes when using continuous stirred tank reactors (CSTR). The reactor volume can be greatly reduced using tubular style

  1. Diffusion-controlled reactions modeling in Geant4-DNA

    Energy Technology Data Exchange (ETDEWEB)

    Karamitros, M., E-mail: matkara@gmail.com [CNRS, IN2P3, CENBG, UMR 5797, F-33170 Gradignan (France); CNRS, INCIA, UMR 5287, F-33400 Talence (France); Luan, S. [University of New Mexico, Department of Computer Science, Albuquerque, NM (United States); Bernal, M.A. [Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, SP (Brazil); Allison, J. [Geant4 Associates International Ltd (United Kingdom); Baldacchino, G. [CEA Saclay, IRAMIS, LIDYL, Radiation Physical Chemistry Group, F-91191 Gif sur Yvette Cedex (France); CNRS, UMR3299, SIS2M, F-91191 Gif sur Yvette Cedex (France); Davidkova, M. [Nuclear Physics Institute of the ASCR, Prague (Czech Republic); Francis, Z. [Saint Joseph University, Faculty of Sciences, Department of Physics, Mkalles, Beirut (Lebanon); Friedland, W. [Helmholtz Zentrum München, German Research Center for Environmental Health, Institute of Radiation Protection, Ingolstädter Landstr. 1, 85764 Neuherberg (Germany); Ivantchenko, V. [Ecoanalytica, 119899 Moscow (Russian Federation); Geant4 Associates International Ltd (United Kingdom); Ivantchenko, A. [Geant4 Associates International Ltd (United Kingdom); Mantero, A. [SwHaRD s.r.l., via Buccari 9, 16153 Genova (Italy); Nieminem, P.; Santin, G. [ESA-ESTEC, 2200 AG Noordwijk (Netherlands); Tran, H.N. [Division of Nuclear Physics and Faculty of Applied Sciences, Ton Duc Thang University, Tan Phong Ward, District 7, Ho Chi Minh City (Viet Nam); Stepan, V. [CNRS, IN2P3, CENBG, UMR 5797, F-33170 Gradignan (France); Nuclear Physics Institute of the ASCR, Prague (Czech Republic); Incerti, S., E-mail: incerti@cenbg.in2p3.fr [CNRS, IN2P3, CENBG, UMR 5797, F-33170 Gradignan (France)

    2014-10-01

    Context Under irradiation, a biological system undergoes a cascade of chemical reactions that can lead to an alteration of its normal operation. There are different types of radiation and many competing reactions. As a result the kinetics of chemical species is extremely complex. The simulation becomes then a powerful tool which, by describing the basic principles of chemical reactions, can reveal the dynamics of the macroscopic system. To understand the dynamics of biological systems under radiation, since the 80s there have been on-going efforts carried out by several research groups to establish a mechanistic model that consists in describing all the physical, chemical and biological phenomena following the irradiation of single cells. This approach is generally divided into a succession of stages that follow each other in time: (1) the physical stage, where the ionizing particles interact directly with the biological material; (2) the physico-chemical stage, where the targeted molecules release their energy by dissociating, creating new chemical species; (3) the chemical stage, where the new chemical species interact with each other or with the biomolecules; (4) the biological stage, where the repairing mechanisms of the cell come into play. This article focuses on the modeling of the chemical stage. Method This article presents a general method of speeding-up chemical reaction simulations in fluids based on the Smoluchowski equation and Monte-Carlo methods, where all molecules are explicitly simulated and the solvent is treated as a continuum. The model describes diffusion-controlled reactions. This method has been implemented in Geant4-DNA. The keys to the new algorithm include: (1) the combination of a method to compute time steps dynamically with a Brownian bridge process to account for chemical reactions, which avoids costly fixed time step simulations; (2) a k–d tree data structure for quickly locating, for a given molecule, its closest reactants. The

  2. Waterhammer modeling for the Ares I Upper Stage Reaction Control System cold flow development test article

    Science.gov (United States)

    Williams, Jonathan Hunter

    The Upper Stage Reaction Control System provides in-flight three-axis attitude control for the Ares I Upper Stage. The system design must accommodate rapid thruster firing to maintain proper launch trajectory and thus allow for the possibility to pulse multiple thrusters simultaneously. Rapid thruster valve closure creates an increase in static pressure, known as waterhammer, which propagates throughout the propellant system at pressures exceeding nominal design values. A series of development tests conducted at Marshall Space Flight Center in 2009 were performed using a water-flow test article to better understand fluid characteristics of the Upper Stage Reaction Control System. A subset of the tests examined the waterhammer pressure and frequency response in the flight-representative system and provided data to anchor numerical models. This thesis presents a comparison of waterhammer test results with numerical model and analytical results. An overview of the flight system, test article, modeling and analysis are also provided.

  3. Computer-assisted design for scaling up systems based on DNA reaction networks.

    Science.gov (United States)

    Aubert, Nathanaël; Mosca, Clément; Fujii, Teruo; Hagiya, Masami; Rondelez, Yannick

    2014-04-06

    In the past few years, there have been many exciting advances in the field of molecular programming, reaching a point where implementation of non-trivial systems, such as neural networks or switchable bistable networks, is a reality. Such systems require nonlinearity, be it through signal amplification, digitalization or the generation of autonomous dynamics such as oscillations. The biochemistry of DNA systems provides such mechanisms, but assembling them in a constructive manner is still a difficult and sometimes counterintuitive process. Moreover, realistic prediction of the actual evolution of concentrations over time requires a number of side reactions, such as leaks, cross-talks or competitive interactions, to be taken into account. In this case, the design of a system targeting a given function takes much trial and error before the correct architecture can be found. To speed up this process, we have created DNA Artificial Circuits Computer-Assisted Design (DACCAD), a computer-assisted design software that supports the construction of systems for the DNA toolbox. DACCAD is ultimately aimed to design actual in vitro implementations, which is made possible by building on the experimental knowledge available on the DNA toolbox. We illustrate its effectiveness by designing various systems, from Montagne et al.'s Oligator or Padirac et al.'s bistable system to new and complex networks, including a two-bit counter or a frequency divider as well as an example of very large system encoding the game Mastermind. In the process, we highlight a variety of behaviours, such as enzymatic saturation and load effect, which would be hard to handle or even predict with a simpler model. We also show that those mechanisms, while generally seen as detrimental, can be used in a positive way, as functional part of a design. Additionally, the number of parameters included in these simulations can be large, especially in the case of complex systems. For this reason, we included the

  4. Some conditions affecting the definition of design basis accidents relating to sodium/water reactions

    International Nuclear Information System (INIS)

    Bolt, P.R.

    1984-01-01

    The possible damaging effects of large sodium/water reactions on the steam generator, IHX and secondary circuit are considered. The conditions to be considered in defining the design basis accidents for these components are discussed, together with some of the assumptions that may be associated with design assessments of the scale of the accidents. (author)

  5. Constraining statistical-model parameters using fusion and spallation reactions

    Directory of Open Access Journals (Sweden)

    Charity Robert J.

    2011-10-01

    Full Text Available The de-excitation of compound nuclei has been successfully described for several decades by means of statistical models. However, such models involve a large number of free parameters and ingredients that are often underconstrained by experimental data. We show how the degeneracy of the model ingredients can be partially lifted by studying different entrance channels for de-excitation, which populate different regions of the parameter space of the compound nucleus. Fusion reactions, in particular, play an important role in this strategy because they fix three out of four of the compound-nucleus parameters (mass, charge and total excitation energy. The present work focuses on fission and intermediate-mass-fragment emission cross sections. We prove how equivalent parameter sets for fusion-fission reactions can be resolved using another entrance channel, namely spallation reactions. Intermediate-mass-fragment emission can be constrained in a similar way. An interpretation of the best-fit IMF barriers in terms of the Wigner energies of the nascent fragments is discussed.

  6. Mathematical Model of Synthesis Catalyst with Local Reaction Centers

    Directory of Open Access Journals (Sweden)

    I. V. Derevich

    2017-01-01

    Full Text Available The article considers a catalyst granule with a porous ceramic passive substrate and point active centers on which an exothermic synthesis reaction occurs. A rate of the chemical reaction depends on the temperature according to the Arrhenius law. Heat is removed from the pellet surface in products of synthesis due to heat transfer. In our work we first proposed a model for calculating the steady-state temperature of a catalyst pellet with local reaction centers. Calculation of active centers temperature is based on the idea of self-consistent field (mean-field theory. At first, it is considered that powers of the reaction heat release at the centers are known. On the basis of the found analytical solution, which describes temperature distribution inside the granule, the average temperature of the reaction centers is calculated, which then is inserted in the formula for heat release. The resulting system of transcendental algebraic equations is transformed into a system of ordinary differential equations of relaxation type and solved numerically to achieve a steady-state value. As a practical application, the article considers a Fischer-Tropsch synthesis catalyst granule with active cobalt metallic micro-particles. Cobalt micro-particles are the centers of the exothermic reaction of hydrocarbons macromolecular synthesis. Synthesis occurs as a result of absorption of the components of the synthesis gas on metallic cobalt. The temperature distribution inside the granule for a single local center and reaction centers located on the same granule diameter is found. It was found that there is a critical temperature of reactor exceeding of which leads to significant local overheating of the centers - thermal explosion. The temperature distribution with the local reaction centers is qualitatively different from the granule temperature, calculated in the homogeneous approximation. It is shown that, in contrast to the homogeneous approximation, the

  7. Conclusions from the sodium-water reaction experiments performed with a straight tube bundle model for a steam generator with respect to the calculation method of the accident design pressure

    International Nuclear Information System (INIS)

    Ludwig, P.W.P.; Ruijterman, C.

    1975-01-01

    This paper will give some conclusions, drawn from the big-leakages sodium-water reaction experiments, on the calculation methods to be used in determining the sodium blow down, the water supply and the bubble pressure. The necessity of taking into account the compressibility of sodium is demonstrated. (author)

  8. Conclusions from the sodium-water reaction experiments performed with a straight tube bundle model for a steam generator with respect to the calculation method of the accident design pressure

    Energy Technology Data Exchange (ETDEWEB)

    Ludwig, P W.P.; Ruijterman, C

    1975-07-01

    This paper will give some conclusions, drawn from the big-leakages sodium-water reaction experiments, on the calculation methods to be used in determining the sodium blow down, the water supply and the bubble pressure. The necessity of taking into account the compressibility of sodium is demonstrated. (author)

  9. Application of a non-equilibrium reaction model for describing horizontal well performance in foamy oil

    Energy Technology Data Exchange (ETDEWEB)

    Luigi, A.; Saputelli, B.; Carlas, M.; Canache, P.; Lopez, E. [DPVS Exploracion y Produccion (Venezuela)

    1998-12-31

    This study was designed to determine the activation energy ranges and frequency factor ranges in chemical reactions in heavy oils of the Orinoco Belt in Venezuela, in order to account for the kinetics of physical changes that occur in the morphology of gas-oil dispersion. A non-equilibrium reaction model was used to model foamy oil behaviour observed at SDZ-182 horizontal well in the Zuata field. Results showed that activation energy for the first reaction ranged from 0 to 0.01 BTU/lb-mol and frequency factor from 0.001 to 1000 l/day. For the second reaction the activation energy was 50x10{sub 3} BTU/lb-mol and the frequency factor 2.75x10{sub 1}2 l/day. The second reaction was highly sensitive to the modifications in activation energy and frequency factor. However, both the activation energy and frequency factor were independent of variations for the first reaction. In the case of the activation energy, the results showed that the high sensitivity of this parameter reflected the impact that temperature has on the representation of foamy oil behaviour. 8 refs., 2 tabs., 6 figs.

  10. Forced thermal cycling of catalytic reactions: experiments and modelling

    DEFF Research Database (Denmark)

    Jensen, Søren; Olsen, Jakob Lind; Thorsteinsson, Sune

    2007-01-01

    Recent studies of catalytic reactions subjected to fast forced temperature oscillations have revealed a rate enhancement increasing with temperature oscillation frequency. We present detailed studies of the rate enhancement up to frequencies of 2.5 Hz. A maximum in the rate enhancement is observed...... at about 1 Hz. A model for the rate enhancement that includes the surface kinetics and the dynamic partial pressure variations in the reactor is introduced. The model predicts a levelling off of the rate enhancement with frequency at about 1 Hz. The experimentally observed decrease above 1 Hz is explained...

  11. On microscopic simulations of systems with model chemical reactions

    International Nuclear Information System (INIS)

    Gorecki, J.; Gorecka, J.N.

    1998-01-01

    Large scale computer simulations of model chemical systems play the role of idealized experiments in which theories may be tested. In this paper we present two applications of microscopic simulations based on the reactive hard sphere model. We investigate the influence of internal fluctuations on an oscillating chemical system and observe how they modify the phase portrait of it. Another application, we consider, is concerned with the propagation of a chemical wave front associated with a thermally activated reaction. It is shown that the nonequilibrium effects increase the front velocity if compared with the velocity of the front generated by a nonactivated process characterized by the same rate constant. (author)

  12. 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.

  13. A discrete model to study reaction-diffusion-mechanics systems.

    Science.gov (United States)

    Weise, Louis D; Nash, Martyn P; Panfilov, Alexander V

    2011-01-01

    This article introduces a discrete reaction-diffusion-mechanics (dRDM) model to study the effects of deformation on reaction-diffusion (RD) processes. The dRDM framework employs a FitzHugh-Nagumo type RD model coupled to a mass-lattice model, that undergoes finite deformations. The dRDM model describes a material whose elastic properties are described by a generalized Hooke's law for finite deformations (Seth material). Numerically, the dRDM approach combines a finite difference approach for the RD equations with a Verlet integration scheme for the equations of the mass-lattice system. Using this framework results were reproduced on self-organized pacemaking activity that have been previously found with a continuous RD mechanics model. Mechanisms that determine the period of pacemakers and its dependency on the medium size are identified. Finally it is shown how the drift direction of pacemakers in RDM systems is related to the spatial distribution of deformation and curvature effects.

  14. A discrete model to study reaction-diffusion-mechanics systems.

    Directory of Open Access Journals (Sweden)

    Louis D Weise

    Full Text Available This article introduces a discrete reaction-diffusion-mechanics (dRDM model to study the effects of deformation on reaction-diffusion (RD processes. The dRDM framework employs a FitzHugh-Nagumo type RD model coupled to a mass-lattice model, that undergoes finite deformations. The dRDM model describes a material whose elastic properties are described by a generalized Hooke's law for finite deformations (Seth material. Numerically, the dRDM approach combines a finite difference approach for the RD equations with a Verlet integration scheme for the equations of the mass-lattice system. Using this framework results were reproduced on self-organized pacemaking activity that have been previously found with a continuous RD mechanics model. Mechanisms that determine the period of pacemakers and its dependency on the medium size are identified. Finally it is shown how the drift direction of pacemakers in RDM systems is related to the spatial distribution of deformation and curvature effects.

  15. Prediction of adverse drug reactions using decision tree modeling.

    Science.gov (United States)

    Hammann, F; Gutmann, H; Vogt, N; Helma, C; Drewe, J

    2010-07-01

    Drug safety is of great importance to public health. The detrimental effects of drugs not only limit their application but also cause suffering in individual patients and evoke distrust of pharmacotherapy. For the purpose of identifying drugs that could be suspected of causing adverse reactions, we present a structure-activity relationship analysis of adverse drug reactions (ADRs) in the central nervous system (CNS), liver, and kidney, and also of allergic reactions, for a broad variety of drugs (n = 507) from the Swiss drug registry. Using decision tree induction, a machine learning method, we determined the chemical, physical, and structural properties of compounds that predispose them to causing ADRs. The models had high predictive accuracies (78.9-90.2%) for allergic, renal, CNS, and hepatic ADRs. We show the feasibility of predicting complex end-organ effects using simple models that involve no expensive computations and that can be used (i) in the selection of the compound during the drug discovery stage, (ii) to understand how drugs interact with the target organ systems, and (iii) for generating alerts in postmarketing drug surveillance and pharmacovigilance.

  16. On quark model relations for hypercharge-exchange reactions

    International Nuclear Information System (INIS)

    Kluyver, J.C.; Blokzijl, R.; Massaro, G.G.G.; Wolters, G.F.; Grossmann, P.; Lamb, P.R.; Wells, J.

    1978-01-01

    Peripheral two-body reactions of the type K - p → M 0 + Λ, Σ 0 or Σ 0 (1385) are considered. Predictions based on the additive quark model and SU(6) baryon wave functions are tested against data on cross sections and polarisations for given momentum transfer. Data obtained in a high statistics experiment at 4.2 GeV/c K - momentum, as well as data from a large variety of other experiments are used. Highly significant violations of these predictions are observed in the data. These violations are shown to occur in a systematic fashion, according to which SU(6) must be relaxed, but the amplitude structure implied by additivity would remain valid. As an application an amplitude analysis for natural parity exchange reactions with M 0 = π, phi and rho respectively is performed, which determines a relative phase, which cannot be obtained in model-independent analysis. Also reactions with M 0 = delta or B are considered, and some implications for coupling constants are discussed. (Auth.)

  17. Radiolytic oxidation of propane: computer modeling of the reaction scheme

    International Nuclear Information System (INIS)

    Gupta, A.K.; Hanrahan, R.J.

    1991-01-01

    The oxidation of gaseous propane under gamma radiolysis was studied at 100 torr pressure and 25 o C, at oxygen pressures from 1 to 15 torr. Major oxygen-containing products and their G-values with 10% added oxygen are as follows: acetone, 0.98; i-propyl alcohol, 0.86; propionaldehyde, 0.43; n-propyl alcohol, 0.11; acrolein, 0.14; and allyl alcohol, 0.038. The formation of major oxygen-containing products was explained on the basis that the alkyl radicals combine with molecular oxygen to give peroxyl radicals; the peroxyl radicals react with one another to give alkoxyl radicals, which in turn react with one another to form carbonyl compounds and alcohols. The reaction scheme for the formation of major products was examined using computer modeling based on a mechanism involving 28 reactions. Yields could be brought into agreement with the data within experimental error in nearly all cases. (author)

  18. Reaction-diffusion modeling of hydrogen in beryllium

    Energy Technology Data Exchange (ETDEWEB)

    Wensing, Mirko; Matveev, Dmitry; Linsmeier, Christian [Forschungszentrum Juelich GmbH, Institut fuer Energie- und Klimaforschung - Plasmaphysik (Germany)

    2016-07-01

    Beryllium will be used as first-wall material for the future fusion reactor ITER as well as in the breeding blanket of DEMO. In both cases it is important to understand the mechanisms of hydrogen retention in beryllium. In earlier experiments with beryllium low-energy binding states of hydrogen were observed by thermal desorption spectroscopy (TDS) which are not yet well understood. Two candidates for these states are considered: beryllium-hydride phases within the bulk and surface effects. The retention of deuterium in beryllium is studied by a reaction rate approach using a coupled reaction diffusion system (CRDS)-model relying on ab initio data from density functional theory calculations (DFT). In this contribution we try to assess the influence of surface recombination.

  19. Reactions of Lignin Model Compounds in Ionic Liquids

    Energy Technology Data Exchange (ETDEWEB)

    Holladay, John E.; Binder, Joseph B.; Gray, Michel J.; White, James F.; Zhang, Z. Conrad

    2009-09-15

    Lignin, a readily available form of biomass, awaits novel chemistry for converting it to valuable aromatic chemicals. Recent work has demonstrated that ionic liquids are excellent solvents for processing woody biomass and lignin. Seeking to exploit ionic liquids as media for depolymerization of lignin, we investigated reactions of lignin model compounds in these solvents. Using Brønsted acid catalysts in 1-ethyl-3-methylimidazolium triflate at moderate temperatures, we obtained up to 11.6% yield of the dealkylation product guaiacol from the model compound eugenol and cleaved phenethyl phenyl ether, a model for lignin ethers. Despite these successes, acid catalysis failed in dealkylation of the unsaturated model compound 4-ethylguaiacol and did not produce monomeric products from organosolv lignin, demonstrating that further work is required to understand the complex chemistry of lignin depolymerization.

  20. Students' Visualisation of Chemical Reactions--Insights into the Particle Model and the Atomic Model

    Science.gov (United States)

    Cheng, Maurice M. W.

    2018-01-01

    This paper reports on an interview study of 18 Grade 10-12 students' model-based reasoning of a chemical reaction: the reaction of magnesium and oxygen at the submicro level. It has been proposed that chemical reactions can be conceptualised using two models: (i) the "particle model," in which a reaction is regarded as the simple…

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

    International Nuclear Information System (INIS)

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

    2007-01-01

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

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

    Science.gov (United States)

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

    2007-06-16

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

  3. A Model of Designing: Understanding Engineering Design Activity

    DEFF Research Database (Denmark)

    Ahmed, Saeema; Aurisicchio, Marco

    2007-01-01

    This research describes an understanding of design activity through design questions. From a number of previous studies two types of questions have been identified: 1) reasoning questions; and 2) strategic questions. Strategic questions are part of an experienced designers approach to solving a d...... solving model. An example of aerospace engineering design is used to illustrate the argument. The research contributes to an understanding of design activity....

  4. Modeling the reactions catalyzed by coenzyme B12-dependent enzymes.

    Science.gov (United States)

    Sandala, Gregory M; Smith, David M; Radom, Leo

    2010-05-18

    catalysis depends on a delicate energy balance. Radical-based enzyme reactions are often difficult to probe experimentally, so theoretical investigations have a particularly valuable role to play in their study. Our research demonstrates that a small-model approach can provide important and revealing insights into the mechanism of action of AdoCbl-dependent enzymes.

  5. Investigation of a Monte Carlo model for chemical reactions

    International Nuclear Information System (INIS)

    Hamm, R.N.; Turner, J.E.; Stabin, M.G.

    1998-01-01

    Monte Carlo computer simulations are in use at a number of laboratories for calculating time-dependent yields, which can be compared with experiments in the radiolysis of water. We report here on calculations to investigate the validity and consistency of the procedures used for simulating chemical reactions in our code, RADLYS. Model calculations were performed of the rate constants themselves. The rates thus determined showed an expected rapid decline over the first few hundred ps and a very gradual decline thereafter out to the termination of the calculations at 4.5 ns. Results are reported for different initial concentrations and numbers of reactive species. Generally, the calculated rate constants are smallest when the initial concentrations of the reactants are largest. It is found that inhomogeneities that quickly develop in the initial random spatial distribution of reactants persist in time as a result of subsequent chemical reactions, and thus conditions may poorly approximate those assumed from diffusion theory. We also investigated the reaction of a single species of one type placed among a large number of randomly distributed species of another type with which it could react. The distribution of survival times of the single species was calculated by using three different combinations of the diffusion constants for the two species, as is sometimes discussed in diffusion theory. The three methods gave virtually identical results. (orig.)

  6. Deuterium cluster model for low energy nuclear reactions (LENR)

    Science.gov (United States)

    Miley, George; Hora, Heinrich

    2007-11-01

    For studying the possible reactions of high density deuterons on the background of a degenerate electron gas, a summary of experimental observations resulted in the possibility of reactions in pm distance and more than ksec duration similar to the K-shell electron capture [1]. The essential reason was the screening of the deuterons by a factor of 14 based on the observations. Using the bosonic properties for a cluster formation of the deuterons and a model of compound nuclear reactions [2], the measured distribution of the resulting nuclei may be explained as known from the Maruhn-Greiner theory for fission. The local maximum of the distribution at the main minimum indicates the excited states of the compound nuclei during their intermediary state. This measured local maximum may be an independent proof for the deuteron clusters at LENR. [1] H. Hora, G.H. Miley et al. Physics Letters A175, 138 (1993) [2] H. Hora and G.H. Miley, APS March Meeting 2007, Program p. 116

  7. Reaction times to weak test lights. [psychophysics biological model

    Science.gov (United States)

    Wandell, B. A.; Ahumada, P.; Welsh, D.

    1984-01-01

    Maloney and Wandell (1984) describe a model of the response of a single visual channel to weak test lights. The initial channel response is a linearly filtered version of the stimulus. The filter output is randomly sampled over time. Each time a sample occurs there is some probability increasing with the magnitude of the sampled response - that a discrete detection event is generated. Maloney and Wandell derive the statistics of the detection events. In this paper a test is conducted of the hypothesis that the reaction time responses to the presence of a weak test light are initiated at the first detection event. This makes it possible to extend the application of the model to lights that are slightly above threshold, but still within the linear operating range of the visual system. A parameter-free prediction of the model proposed by Maloney and Wandell for lights detected by this statistic is tested. The data are in agreement with the prediction.

  8. BlenX-based compositional modeling of complex reaction mechanisms

    Directory of Open Access Journals (Sweden)

    Judit Zámborszky

    2010-02-01

    Full Text Available Molecular interactions are wired in a fascinating way resulting in complex behavior of biological systems. Theoretical modeling provides a useful framework for understanding the dynamics and the function of such networks. The complexity of the biological networks calls for conceptual tools that manage the combinatorial explosion of the set of possible interactions. A suitable conceptual tool to attack complexity is compositionality, already successfully used in the process algebra field to model computer systems. We rely on the BlenX programming language, originated by the beta-binders process calculus, to specify and simulate high-level descriptions of biological circuits. The Gillespie's stochastic framework of BlenX requires the decomposition of phenomenological functions into basic elementary reactions. Systematic unpacking of complex reaction mechanisms into BlenX templates is shown in this study. The estimation/derivation of missing parameters and the challenges emerging from compositional model building in stochastic process algebras are discussed. A biological example on circadian clock is presented as a case study of BlenX compositionality.

  9. Non-universal spreading exponents in a catalytic reaction model

    International Nuclear Information System (INIS)

    De Andrade, Marcelo F; Figueiredo, W

    2011-01-01

    We investigated the dependence of the spreading critical exponents and the ultimate survival probability exponent on the initial configuration of a nonequilibrium catalytic reaction model. The model considers the competitive reactions between two different monomers, A and B, where we take into account the energy couplings between nearest neighbor monomers, and the adsorption energies, as well as the temperature T of the catalyst. For each value of T the model shows distinct absorbing states, with different concentrations of the two monomers. Employing an epidemic analysis, we established the behavior of the spreading exponents as we started the Monte Carlo simulations with different concentrations of the monomers. The exponents were determined as a function of the initial concentration ρ A, ini of A monomers. We have also considered initial configurations with correlations for a fixed concentration of A monomers. From the determination of three spreading exponents, and the ultimate survival probability exponent, we checked the validity of the generalized hyperscaling relation for a continuous set of initial states, random and correlated, which are dependent on the temperature of the catalyst

  10. Alpha-transfer reactions and the pairing-vibration model

    International Nuclear Information System (INIS)

    Betts, R.R.

    1977-01-01

    The pairing-vibration model with isospin is extended to include α-transfer reactions. Selection rules and expressions for transition strengths are derived and compared with experimental results for A = 40--66 nuclei. The selection rules are found to be followed quite well in the examples studied. The systematics of ground-state transition strengths are qualitatively quite well reproduced although the quantitative agreement is poor. When the changing nature of the pairing quanta is incorporated using two-particle transfer data the agreement becomes quantitatively good. Evidence is presented for clustering other than that due to pairing in 40 Ca and 44 Ti

  11. Sodium-Water Reaction approach and mastering for ASTRID Steam Generator design

    International Nuclear Information System (INIS)

    Saez, Manuel; Allou, Alexandre; Beauchamp, François; Bertrand, Carole; Rodriguez, Gilles; Menou, Sylvain; Prele, Gérard

    2013-01-01

    Conclusions: • Modular Steam Generator concept selected for ASTRID: → Brings flexibility for the expertise of failed modules after their removal; → Intrinsically limit the mechanical consequences of a postulated large Sodium-Water Reaction. • Sodium-Water-Air Reaction studies include both prevention and mitigation aspects, with dedicated tools to be developed through R&D. • Regarding Safety analysis, the possibility to move from the scenario of instantaneous failure of the whole Steam Generator tube bundle toward a scenario with sequenced failure needs to be investigated. • The Steam Generator is one of the key components in the Sodium-cooled Fast Reactor system for it provides an interface between sodium and water. The design objective for the Steam Generator is related to the improvement of mastering of Sodium-Water Reaction. • Potential Sodium-Water Reactions can be eliminated by adopting a Gas based Power Conversion System

  12. Design of a fusion reaction-history measurement system with high temporal resolution

    International Nuclear Information System (INIS)

    Peng Xiaoshi; Wang Feng; Liu Shenye; Jiang Xiaohua; Tang Qi

    2010-01-01

    In order to accurately measure the history of fusion reaction for experimental study of inertial confinement fusion, we advance the design of a fusion reaction-history measurement system with high temporal resolution. The diagnostic system is composed of plastic scintillator and nose cone, an optical imaging system and the system of optic streak camera. Analyzing the capability of the system indicated that the instrument measured fusion reaction history at temporal resolution as low as 55ps and 40ps correspond to 2.45MeV DD neutrons and 14.03MeV DT neutrons. The instrument is able to measure the fusion reaction history at yields 1.5 x 10 9 DD neutrons, about 4 x 10 8 DT neutrons are required for a similar quality signal. (authors)

  13. Indistinguishability and identifiability of kinetic models for the MurC reaction in peptidoglycan biosynthesis.

    Science.gov (United States)

    Hattersley, J G; Pérez-Velázquez, J; Chappell, M J; Bearup, D; Roper, D; Dowson, C; Bugg, T; Evans, N D

    2011-11-01

    An important question in Systems Biology is the design of experiments that enable discrimination between two (or more) competing chemical pathway models or biological mechanisms. In this paper analysis is performed between two different models describing the kinetic mechanism of a three-substrate three-product reaction, namely the MurC reaction in the cytoplasmic phase of peptidoglycan biosynthesis. One model involves ordered substrate binding and ordered release of the three products; the competing model also assumes ordered substrate binding, but with fast release of the three products. The two versions are shown to be distinguishable; however, if standard quasi-steady-state assumptions are made distinguishability cannot be determined. Once model structure uniqueness is ensured the experimenter must determine if it is possible to successfully recover rate constant values given the experiment observations, a process known as structural identifiability. Structural identifiability analysis is carried out for both models to determine which of the unknown reaction parameters can be determined uniquely, or otherwise, from the ideal system outputs. This structural analysis forms an integrated step towards the modelling of the full pathway of the cytoplasmic phase of peptidoglycan biosynthesis. Copyright © 2010 Elsevier Ireland Ltd. All rights reserved.

  14. Modeling transport and reaction in an electric DC field

    Energy Technology Data Exchange (ETDEWEB)

    Arnerdal, K.; Neretnieks, I. [Dept. of Chemical Engineering and Technology, Royal Inst. of Tech. (Sweden)

    2001-07-01

    Remediation of contaminated soils from heavy metals can be accomplished by subjecting the soil to an electric DC field. In an electric field dissolved metals will move to either the cathode or the anode depending on their charges. During the course of remediation, precipitated and sorbed species will dissolve as the solute is depleted. Our previous remediation experiments on kaolinite soil and sandy loam show high remediation efficiency. In new experiments we studied the reaction and transport of copper in sand and sand/bentonite mixtures with a constant applied potential. For clays with high pH buffer capacity and cation exchange capacity the results were not satisfying, because of insufficient desorption of the metals from the clay. The parameters measured at different time intervals were potential gradient, current density, pH and metal concentration. We present a mathematical and numerical model that is used for interpretation of the results from the remediation experiments. The model uses electromigration and diffusion to describe the transport of heavy metals and other ions. The remediation experiments are supplemented by batch experiments used to assess the acid neutralisation capacity and sorption distribution coefficients at different pH's for the heavy metal ions. These are essential data needed for the modelling and can be used to assess if a remediation could be accomplished within reasonable time. The results show that the reaction data used to explain acid neutralisation capacity estimated in batch experiments can be used to model the main trends of the development of the current density and the potential profile. However the pH profile and the free copper concentration can not be modelled with this equilibrium description. (orig.)

  15. Rational design of competitive electrocatalysts for the oxygen reduction reaction in hydrogen fuel cells

    Science.gov (United States)

    Stolbov, Sergey; Alcántara Ortigoza, Marisol

    2012-02-01

    The large-scale application of one of the most promising clean and renewable sources of energy, hydrogen fuel cells, still awaits efficient and cost-effective electrocatalysts for the oxygen reduction reaction (ORR) occurring on the cathode. We demonstrate that truly rational design renders electrocatalysts possessing both qualities. By unifying the knowledge on surface morphology, composition, electronic structure and reactivity, we solve that sandwich-like structures are an excellent choice for optimization. Their constituting species couple synergistically yielding reaction-environment stability, cost-effectiveness and tunable reactivity. This cooperative-action concept enabled us to predict two advantageous ORR electrocatalysts. Density functional theory calculations of the reaction free-energy diagrams confirm that these materials are more active toward ORR than the so far best Pt-based catalysts. Our designing concept advances also a general approach for engineering materials in heterogeneous catalysis.

  16. 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

  17. Stepwise kinetic equilibrium models of quantitative polymerase chain reaction.

    Science.gov (United States)

    Cobbs, Gary

    2012-08-16

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

  18. Design of an embedded inverse-feedforward biomolecular tracking controller for enzymatic reaction processes

    OpenAIRE

    Foo, Mathias; Kim, Jongrae; Sawlekar, Rucha; Bates, Declan G.

    2017-01-01

    Feedback control is widely used in chemical engineering to improve the performance and robustness of chemical processes. Feedback controllers require a ‘subtractor’ that is able to compute the error between the process output and the reference signal. In the case of embedded biomolecular control circuits, subtractors designed using standard chemical reaction network theory can only realise one-sided subtraction, rendering standard controller design approaches inadequate. Here, we show how a b...

  19. In silico strain optimization by adding reactions to metabolic models.

    Science.gov (United States)

    Correia, Sara; Rocha, Miguel

    2012-07-24

    Nowadays, the concerns about the environment and the needs to increase the productivity at low costs, demand for the search of new ways to produce compounds with industrial interest. Based on the increasing knowledge of biological processes, through genome sequencing projects, and high-throughput experimental techniques as well as the available computational tools, the use of microorganisms has been considered as an approach to produce desirable compounds. However, this usually requires to manipulate these organisms by genetic engineering and/ or changing the enviromental conditions to make the production of these compounds possible. In many cases, it is necessary to enrich the genetic material of those microbes with hereologous pathways from other species and consequently adding the potential to produce novel compounds. This paper introduces a new plug-in for the OptFlux Metabolic Engineering platform, aimed at finding suitable sets of reactions to add to the genomes of selected microbes (wild type strain), as well as finding complementary sets of deletions, so that the mutant becomes able to overproduce compounds with industrial interest, while preserving their viability. The necessity of adding reactions to the metabolic model arises from existing gaps in the original model or motivated by the productions of new compounds by the organism. The optimization methods used are metaheuristics such as Evolutionary Algorithms and Simulated Annealing. The usefulness of this plug-in is demonstrated by a case study, regarding the production of vanillin by the bacterium E. coli.

  20. Modeling of Syngas Reactions and Hydrogen Generation Over Sulfides

    Energy Technology Data Exchange (ETDEWEB)

    Kamil Klier; Jeffery A. Spirko; Michael L. Neiman

    2002-09-17

    The objective of the research is to analyze pathways of reactions of hydrogen with oxides of carbon over sulfides, and to predict which characteristics of the sulfide catalyst (nature of metal, defect structure) give rise to the lowest barriers toward oxygenated hydrocarbon product. Reversal of these pathways entails the generation of hydrogen, which is also proposed for study. In this first year of study, adsorption reactions of H atoms and H{sub 2} molecules with MoS{sub 2}, both in molecular and solid form, have been modeled using high-level density functional theory. The geometries and strengths of the adsorption sites are described and the methods used in the study are described. An exposed MO{sup IV} species modeled as a bent MoS{sub 2} molecule is capable of homopolar dissociative chemisorption of H{sub 2} into a dihydride S{sub 2}MoH{sub 2}. Among the periodic edge structures of hexagonal MoS{sub 2}, the (1{bar 2}11) edge is most stable but still capable of dissociating H{sub 2}, while the basal plane (0001) is not. A challenging task of theoretically accounting for weak bonding of MoS{sub 2} sheets across the Van der Waals gap has been addressed, resulting in a weak attraction of 0.028 eV/MoS{sub 2} unit, compared to the experimental value of 0.013 eV/MoS{sub 2} unit.

  1. Geochemical controls on shale groundwaters: Results of reaction path modeling

    International Nuclear Information System (INIS)

    Von Damm, K.L.; VandenBrook, A.J.

    1989-03-01

    The EQ3NR/EQ6 geochemical modeling code was used to simulate the reaction of several shale mineralogies with different groundwater compositions in order to elucidate changes that may occur in both the groundwater compositions, and rock mineralogies and compositions under conditions which may be encountered in a high-level radioactive waste repository. Shales with primarily illitic or smectitic compositions were the focus of this study. The reactions were run at the ambient temperatures of the groundwaters and to temperatures as high as 250/degree/C, the approximate temperature maximum expected in a repository. All modeling assumed that equilibrium was achieved and treated the rock and water assemblage as a closed system. Graphite was used as a proxy mineral for organic matter in the shales. The results show that the presence of even a very small amount of reducing mineral has a large influence on the redox state of the groundwaters, and that either pyrite or graphite provides essentially the same results, with slight differences in dissolved C, Fe and S concentrations. The thermodynamic data base is inadequate at the present time to fully evaluate the speciation of dissolved carbon, due to the paucity of thermodynamic data for organic compounds. In the illitic cases the groundwaters resulting from interaction at elevated temperatures are acid, while the smectitic cases remain alkaline, although the final equilibrium mineral assemblages are quite similar. 10 refs., 8 figs., 15 tabs

  2. Mass transfer model for two-layer TBP oxidation reactions

    International Nuclear Information System (INIS)

    Laurinat, J.E.

    1994-01-01

    To prove that two-layer, TBP-nitric acid mixtures can be safely stored in the canyon evaporators, it must be demonstrated that a runaway reaction between TBP and nitric acid will not occur. Previous bench-scale experiments showed that, at typical evaporator temperatures, this reaction is endothermic and therefore cannot run away, due to the loss of heat from evaporation of water in the organic layer. However, the reaction would be exothermic and could run away if the small amount of water in the organic layer evaporates before the nitric acid in this layer is consumed by the reaction. Provided that there is enough water in the aqueous layer, this would occur if the organic layer is sufficiently thick so that the rate of loss of water by evaporation exceeds the rate of replenishment due to mixing with the aqueous layer. This report presents measurements of mass transfer rates for the mixing of water and butanol in two-layer, TBP-aqueous mixtures, where the top layer is primarily TBP and the bottom layer is comprised of water or aqueous salt solution. Mass transfer coefficients are derived for use in the modeling of two-layer TBP-nitric acid oxidation experiments. Three cases were investigated: (1) transfer of water into the TBP layer with sparging of both the aqueous and TBP layers, (2) transfer of water into the TBP layer with sparging of just the TBP layer, and (3) transfer of butanol into the aqueous layer with sparging of both layers. The TBP layer was comprised of 99% pure TBP (spiked with butanol for the butanol transfer experiments), and the aqueous layer was comprised of either water or an aluminum nitrate solution. The liquid layers were air sparged to simulate the mixing due to the evolution of gases generated by oxidation reactions. A plastic tube and a glass frit sparger were used to provide different size bubbles. Rates of mass transfer were measured using infrared spectrophotometers provided by SRTC/Analytical Development

  3. Design, Testing and Kinetic Analysis of Bulky Monodentate Phosphorus Ligands in the Mizoroki-Heck Reaction

    NARCIS (Netherlands)

    Dodds, Deborah L.; Boele, Maarten D. K.; van Strijdonck, Gino P. F.; de Vries, Johannes G.; van Leeuwen, Piet W. N. M.; Kamer, Paul C. J.

    A series of new monodentate phosphane ligands 2 have been evaluated in the MizorokiHeck arylation reaction of iodobenzene and styrene and compared with our previously reported ligands, 1, 3 and 4. The concept of rational ligand design is discussed, and we describe how the performance of this new

  4. Designing Polymerase Chain Reaction (PCR) Primer Multiplexes in the Forensic Laboratory

    Science.gov (United States)

    Elkins, Kelly M.

    2011-01-01

    The polymerase chain reaction (PCR) is a common experiment in upper-level undergraduate biochemistry, molecular biology, and forensic laboratory courses as reagents and thermocyclers have become more affordable for institutions. Typically, instructors design PCR primers to amplify the region of interest and the students prepare their samples for…

  5. Public Reactions to Celebrity Cancer Disclosures via Social Media: Implications for Campaign Message Design and Strategy

    Science.gov (United States)

    Pavelko, Rachelle L.; Myrick, Jessica Gall; Verghese, Roshni S.; Hester, Joe Bob

    2017-01-01

    Objective: The aim of this study was to analyse social media users' reactions to a celebrity's cancer announcement in order to inform future cancer-related campaigns. Design: A content analysis of Facebook users' written responses to the actor Hugh Jackman's 2013 post announcing his skin cancer diagnosis. Setting: Facebook's application…

  6. Molecular modelling and radiopharmaceutical design

    International Nuclear Information System (INIS)

    Neves, M.; Gano, L.; Costa, M.C.; Raminhos, H.; Rosado, M.; Fausto, R.

    2002-01-01

    Aim: Among several headings for radiopharmaceuticals (RPs) design, molecular modelling (MM) could be used for the prediction of ligands and metal-complexes structures. Using MM it is also possible to simulate molecular interactions between predicted structures and specific biomolecules. Bisphosphonates (BPs) are ligands that are able to coordinate radioactive metals, such as 153 Sm, 166 Ho, 186 Re, etc., but they are all polymeric complexes difficult to characterize. It is reported that the bone uptake does not depend on the nature of metal center, but is primarily driven by the nature of the ligand, as in the case of HEDP-M (M= 99m Tc, 186 Re, 113 Sn). So, it would be interesting to estimate the relevant molecular properties of BPs by MM, simulate their interaction with hydroxyapatite (HAP) the main bone component, and then correlate the predicted molecular parameters with experimental data obtained from HAP binding and biodistribution studies of BPs carrying radioactive metals. Materials and Methods: The molecular structures and preferred conformations of BPs differing in the length of the aliphatic chain attached to their substituted amine groups (pami-dronate, olpadronate and ibandronate) were obtained using the second-generation CVFF 950 (version 1.01) force field of Hwang et al. Simulation of the interactions between the studied BPs and HAP were performed using a Cerius-2 system of programs running on a Silicon Graphics O2 workstation. BPs- 153 Sm complexes were synthesized and characterized by ITLC. Their binding to HAP and in vivo biodistribution studies were carried out as usual described in literature. Results: A direct correlation could be established between in vitro BPs affinity towards HAP and their corresponding energies from the Coulomb interactions involving the N and P atoms of the studied BPs bound to the HAP (0,0,1) surface and the nearest Ca atoms of HAP. The BPs- 153 Sm showing the highest binding to HAP and skeletal uptake are those which

  7. Designing a Sustainable Future with Mental Models

    OpenAIRE

    Bernotat, Anke; Bertling, Jürgen; English, Christiane; Schanz, Judith

    2017-01-01

    Inspired by the question of the Club of Rome as to Design could help to translate the ubiquitous knowledge on sustainability into daily practise and Peter Senge's belief on mental models as a limiting factor to implementation of systemic insight (Senge 2006), we explored working with mental models as a sustainable design tool. We propose a definition for design uses. At the 7th Sustainable Summer School we collected general unsustainable mental models and "designed" sustainable ones. These me...

  8. The improvement of the heat transfer model for sodium-water reaction jet code

    International Nuclear Information System (INIS)

    Hashiguchi, Yoshirou; Yamamoto, Hajime; Kamoshida, Norio; Murata, Shuuichi

    2001-02-01

    For confirming the reasonable DBL (Design Base Leak) on steam generator (SG), it is necessary to evaluate phenomena of sodium-water reaction (SWR) in an actual steam generator realistically. The improvement of a heat transfer model on sodium-water reaction (SWR) jet code (LEAP-JET ver.1.40) and application analysis to the water injection tests for confirmation of propriety for the code were performed. On the improvement of the code, the heat transfer model between a inside fluid and a tube wall was introduced instead of the prior model which was heat capacity model including both heat capacity of the tube wall and inside fluid. And it was considered that the fluid of inside the heat exchange tube was able to treat as water or sodium and typical heat transfer equations used in SG design were also introduced in the new heat transfer model. Further additional work was carried out in order to improve the stability of the calculation for long calculation time. The test calculation using the improved code (LEAP-JET ver.1.50) were carried out with conditions of the SWAT-IR·Run-HT-2 test. It was confirmed that the SWR jet behavior on the result and the influence to the result of the heat transfer model were reasonable. And also on the improved code (LEAP-JET ver.1.50), user's manual was revised with additional I/O manual and explanation of the heat transfer model and new variable name. (author)

  9. Coupling between solute transport and chemical reactions models

    International Nuclear Information System (INIS)

    Samper, J.; Ajora, C.

    1993-01-01

    During subsurface transport, reactive solutes are subject to a variety of hydrodynamic and chemical processes. The major hydrodynamic processes include advection and convection, dispersion and diffusion. The key chemical processes are complexation including hydrolysis and acid-base reactions, dissolution-precipitation, reduction-oxidation, adsorption and ion exchange. The combined effects of all these processes on solute transport must satisfy the principle of conservation of mass. The statement of conservation of mass for N mobile species leads to N partial differential equations. Traditional solute transport models often incorporate the effects of hydrodynamic processes rigorously but oversimplify chemical interactions among aqueous species. Sophisticated chemical equilibrium models, on the other hand, incorporate a variety of chemical processes but generally assume no-flow systems. In the past decade, coupled models accounting for complex hydrological and chemical processes, with varying degrees of sophistication, have been developed. The existing models of reactive transport employ two basic sets of equations. The transport of solutes is described by a set of partial differential equations, and the chemical processes, under the assumption of equilibrium, are described by a set of nonlinear algebraic equations. An important consideration in any approach is the choice of primary dependent variables. Most existing models cannot account for the complete set of chemical processes, cannot be easily extended to include mixed chemical equilibria and kinetics, and cannot handle practical two and three dimensional problems. The difficulties arise mainly from improper selection of the primary variables in the transport equations. (Author) 38 refs

  10. Radiant recuperator modelling and design

    Directory of Open Access Journals (Sweden)

    Knežević Suzana D.

    2017-01-01

    Full Text Available Recuperators are frequently used in glass production and metallurgical processes to preheat combustion air by heat exchange with high temperature flue gases. Mass and energy balances of a 15 m high, concurrent radiant recuperator used in a glass fiber production process are given. The balances are used: for validation of a cell modeling method that predicts the performance of different recuperator designs, and for finding a simple solution to improve the existing recuperator. Three possible solutions are analyzed: to use the existing recuperator as a countercurrent one, to add an extra cylinder over the existing construction, and to make a system that consists of a central pipe and two concentric annular ducts. In the latter, two air streams flow in opposite directions, whereas air in the inner annular passage flows concurrently or countercurrently to flue gases. Compared with the concurrent recuperator, the countercurrent has only one drawback: the interface temperature is higher at the bottom. The advantages are: lower interface temperature at the top where the material is under maximal load, higher efficiency, and smaller pressure drop. Both concurrent and countercurrent double pipe-in-pipe systems are only slightly more efficient than pure concurrent and countercurrent recuperators, respectively. Their advantages are smaller interface temperatures whereas the disadvantages are their costs and pressure drops. To implement these solutions, the average velocities should be: for flue gas around 5 m/s, for air in the first passage less than 2 m/s, and for air in the second passage more than 25 m/s. [Project of the Serbian Ministry of Education, Science and Technological Development, Grant no. EE 33027

  11. Scaling analysis in modeling transport and reaction processes a systematic approach to model building and the art of approximation

    CERN Document Server

    Krantz, William B

    2007-01-01

    This book is unique as the first effort to expound on the subject of systematic scaling analysis. Not written for a specific discipline, the book targets any reader interested in transport phenomena and reaction processes. The book is logically divided into chapters on the use of systematic scaling analysis in fluid dynamics, heat transfer, mass transfer, and reaction processes. An integrating chapter is included that considers more complex problems involving combined transport phenomena. Each chapter includes several problems that are explained in considerable detail. These are followed by several worked examples for which the general outline for the scaling is given. Each chapter also includes many practice problems. This book is based on recognizing the value of systematic scaling analysis as a pedagogical method for teaching transport and reaction processes and as a research tool for developing and solving models and in designing experiments. Thus, the book can serve as both a textbook and a reference boo...

  12. A parametric duration model of the reaction times of drivers distracted by mobile phone conversations.

    Science.gov (United States)

    Haque, Md Mazharul; Washington, Simon

    2014-01-01

    The use of mobile phones while driving is more prevalent among young drivers-a less experienced cohort with elevated crash risk. The objective of this study was to examine and better understand the reaction times of young drivers to a traffic event originating in their peripheral vision whilst engaged in a mobile phone conversation. The CARRS-Q advanced driving simulator was used to test a sample of young drivers on various simulated driving tasks, including an event that originated within the driver's peripheral vision, whereby a pedestrian enters a zebra crossing from a sidewalk. Thirty-two licensed drivers drove the simulator in three phone conditions: baseline (no phone conversation), hands-free and handheld. In addition to driving the simulator each participant completed questionnaires related to driver demographics, driving history, usage of mobile phones while driving, and general mobile phone usage history. The participants were 21-26 years old and split evenly by gender. Drivers' reaction times to a pedestrian in the zebra crossing were modelled using a parametric accelerated failure time (AFT) duration model with a Weibull distribution. Also tested where two different model specifications to account for the structured heterogeneity arising from the repeated measures experimental design. The Weibull AFT model with gamma heterogeneity was found to be the best fitting model and identified four significant variables influencing the reaction times, including phone condition, driver's age, license type (provisional license holder or not), and self-reported frequency of usage of handheld phones while driving. The reaction times of drivers were more than 40% longer in the distracted condition compared to baseline (not distracted). Moreover, the impairment of reaction times due to mobile phone conversations was almost double for provisional compared to open license holders. A reduction in the ability to detect traffic events in the periphery whilst distracted

  13. Dynamic loadings of sodium-water reactions in LMFBR and fusion power designs

    Energy Technology Data Exchange (ETDEWEB)

    Chan, C. K.

    1977-07-01

    In liquid metal fast breeder reactor and lithium cooled fusion reactor, a sodium loop is being proposed to transfer heat from the primary coolant loop to the steam turbine cycle. Although by careful design and quality assurance programs, the probability for steam generator tube failure can be minimized, failure will still occur. The direct contact of sodium and water would cause a chemical reaction where hydrogen and sodium compounds are produced. This paper presents an evaluation of the potential hazards as a result of such a reaction. An analytical method is developed to investigate the extent of the reaction zone and the propagation of the pressure wave in the sodium system. In the calculation, the chemical reaction is assumed to be instantaneous, governed by the equation 2Na(l)+H/sub 2/O(l)..-->..Na/sub 2/O(l)+H/sub 2/(g)+31.4 K cal/gm. mole. Both the temperature and pressure rise in the reaction zone can be established from the energy balance and the equation of state for the gaseous product. As a consequence of the energy released, the chemical products suddenly expand with a high velocity. The expansion also generates a shock wave in both the water and the sodium systems. Results indicate that the reaction zone can expand in a rate of 1500 ft/sec and a shock wave with initial strength of 2300 atmospheres propagates with a speed of 8000 ft/sec into the sodium system. The propagating characteristics of the shock wave are obtained by solving the basic fluid equations. The shock wave decays rapidly, in the neighborhood of milliseconds, as soon as the reaction zone stops to expand. The decrease in the reaction zone pressure allows more water to react with the sodium and a second pulse is generated.

  14. Dynamic loadings of sodium-water reactions in LMFBR and fusion power designs

    International Nuclear Information System (INIS)

    Chan, C.K.

    1977-01-01

    In liquid metal fast breeder reactor and lithium cooled fusion reactor, a sodium loop is being proposed to transfer heat from the primary coolant loop to the steam turbine cycle. Although by careful design and quality assurance programs, the probability for steam generator tube failure can be minimized, failure will still occur. The direct contact of sodium and water would cause a chemical reaction where hydrogen and sodium compounds are produced. This paper presents an evaluation of the potential hazards as a result of such a reaction. An analytical method is developed to investigate the extent of the reaction zone and the propagation of the pressure wave in the sodium system. In the calculation, the chemical reaction is assumed to be instantaneous, governed by the equation 2Na(l)+H 2 O(l)→Na 2 O(l)+H 2 (g)+31.4 K cal/gm. mole. Both the temperature and pressure rise in the reaction zone can be established from the energy balance and the equation of state for the gaseous product. As a consequence of the energy released, the chemical products suddenly expand with a high velocity. The expansion also generates a shock wave in both the water and the sodium systems. Results indicate that the reaction zone can expand in a rate of 1500 ft/sec and a shock wave with initial strength of 2300 atmospheres propagates with a speed of 8000 ft/sec into the sodium system. The propagating characteristics of the shock wave are obtained by solving the basic fluid equations. The shock wave decays rapidly, in the neighborhood of milliseconds, as soon as the reaction zone stops to expand. The decrease in the reaction zone pressure allows more water to react with the sodium and a second pulse is generated

  15. Japanese position paper on sodium-water reaction testing and design

    International Nuclear Information System (INIS)

    Sato, M.; Hiroi, H.; Tanabe, H.; Miyake, O.; Kuroha, M.; Hoshi, Y.

    1984-01-01

    PNC has been developing the steam generator with helically coiled heat transfer tube bundle and downcommer tubes for the prototype fast reactor Monju since 1968. To establish the safety design against the sodium-water reaction accident was one of the most important R and D items at the start of the development. PNC started the experimental study initially in the large leak region in 1970. Until now, during twelve years, the experimental studies have been performed, which covers the phenomena from a micro leak to a large one, with the use of the SWAT-1 rig, SWAT-2 loop, SWAT-3 loop, and SWAT-4 rigs. The reliable leak detection system is necessary to minimize the damage by the sodium-water reaction. Two groups of efforts have been paid for developing the detection system. One is to develop the leak detector itself, and another is to grasp the hydrogen transport behavior in the sodium in the steam generator and the secondary piping system. Four sodium loops have been used for the development. The development of computer codes has also progressed in parallel with the sodium-water reaction experiments. Three codes have been accomplished for the design tools against the sodium-water reaction. Through the efforts mentioned above, sufficient experiences were obtained for designing and operating the Monju steam generator system

  16. Near wall combustion modeling in spark ignition engines. Part B: Post-flame reactions

    International Nuclear Information System (INIS)

    Demesoukas, Sokratis; Caillol, Christian; Higelin, Pascal; Boiarciuc, Andrei; Floch, Alain

    2015-01-01

    Highlights: • Models for the post flame reactions (CO and hydrocarbons) and heat release rate are proposed. • ‘Freezing’ effect of CO kinetics is captured but equilibrium CO concentrations are low. • Reactive–diffusive processes are modeled for hydrocarbons and the last stage of combustion is captured. - Abstract: Reduced fuel consumption, low pollutant emissions and adequate output performance are key features in the contemporary design of spark ignition engines. Zero-dimensional numerical simulation is an attractive alternative to engine experiments for the evaluation of various engine configurations. Both flame front reaction and post-flame processes contribute to the heat release rate. The contribution of this work is to highlight and model the role of post-flame reactions (CO and hydrocarbons) in the heat release rate. The modeling approach to CO kinetics used two reactions considered to be dominant and thus more suitable for the description of CO chemical mechanism. Equilibrium concentrations of all the species involved were calculated by a two-zone thermodynamic model. The computed characteristic time of CO kinetics was found to be of a similar order to the results of complex chemistry simulations. The proposed model captured the ‘freezing’ effect (reaction rate is almost zero) for temperatures lower than 1800 K and followed the trends of the measured values at exhaust. However, a consistent underestimation of CO levels at the exhaust was observed. The impact of the remaining CO on the combustion efficiency is considerable especially for rich mixtures. For a remaining 0.4% CO mass fraction, the impact on combustion inefficiency is 0.1%. Unburnt hydrocarbon, which have not reacted within the flame front before quenching, diffuse in the burnt gas and react. In this work, a global reaction rate models the kinetic behavior of hydrocarbon. The diffusion process was modeled by a relaxation equation applied on the calculated kinetic concentration

  17. Potential design modifications for the High Yield Lithium Injection Fusion Energy (HYLIFE) reaction chamber

    International Nuclear Information System (INIS)

    Pitts, J.H.; Hovingh, J.; Meier, W.R.; Monsler, M.J.; Powell, E.G.; Walker, P.E.

    1979-01-01

    Generation of electric power from inertial confinement fusion requires a reaction chamber. One promising type, the High Yield Lithium Injection Fusion Energy (HYLIFE) chamber, includes a falling array of liquid lithium jets. These jets act as: (1) a renewable first wall and blanket to shield metal components from x-ray and neutron exposure, (2) a tritium breeder to replace tritium burned during the fusion process, and (3) an absorber and transfer medium for fusion energy. Over 90% of the energy produced in the reaction chamber is absorbed in the lithium jet fall. Design aspects are included

  18. Radiolytic oxidation of propane: Computer modeling of the reaction scheme

    Science.gov (United States)

    Gupta, Avinash K.; Hanrahan, Robert J.

    The oxidation of gaseous propane under gamma radiolysis was studied at 100 torr pressure and 25°C, at oxygen pressures from 1 to 15 torr. Major oxygen-containing products and their G-values with 10% added oxygen are as follows: acetone, 0.98; i-propyl alcohol, 0.86; propionaldehyde, 0.43; n-propyl alcohol, 0.11; acrolein, 0.14; and allyl alcohol, 0.038. Minor products include i-butyl alcohol, t-amyl alcohol, n-butyl alcohol, n-amyl alcohol, and i-amyl alcohol. Small yields of i-hexyl alcohol and n-hexyl alcohol were also observed. There was no apparent difference in the G-values at pressures of 50, 100 and 150 torr. When the oxygen concentration was decreased below 5%, the yields of acetone, i-propyl alcohol, and n-propyl alcohol increased, the propionaldehyde yield decreased, and the yields of other products remained constant. The formation of major oxygen-containing products was explained on the basis that the alkyl radicals combine with molecular oxygen to give peroxyl radicals; the peroxyl radicals react with one another to give alkoxyl radicals, which in turn react with one another to form carbonyl compounds and alcohols. The reaction scheme for the formation of major products was examined using computer modeling based on a mechanism involving 28 reactions. Yields could be brought into agreement with the data within experimental error in nearly all cases.

  19. A multi-pathway model for photosynthetic reaction center

    International Nuclear Information System (INIS)

    Qin, M.; Shen, H. Z.; Yi, X. X.

    2016-01-01

    Charge separation occurs in a pair of tightly coupled chlorophylls at the heart of photosynthetic reaction centers of both plants and bacteria. Recently it has been shown that quantum coherence can, in principle, enhance the efficiency of a solar cell, working like a quantum heat engine. Here, we propose a biological quantum heat engine (BQHE) motivated by Photosystem II reaction center (PSII RC) to describe the charge separation. Our model mainly considers two charge-separation pathways which is more than that typically considered in the published literature. We explore how these cross-couplings increase the current and power of the charge separation and discuss the effects of multiple pathways in terms of current and power. The robustness of the BQHE against the charge recombination in natural PSII RC and dephasing induced by environments is also explored, and extension from two pathways to multiple pathways is made. These results suggest that noise-induced quantum coherence helps to suppress the influence of acceptor-to-donor charge recombination, and besides, nature-mimicking architectures with engineered multiple pathways for charge separations might be better for artificial solar energy devices considering the influence of environments.

  20. Design of an Adaptive-Neural Network Attitude Controller of a Satellite using Reaction Wheels

    Directory of Open Access Journals (Sweden)

    Abbas Ajorkar

    2015-04-01

    Full Text Available In this paper, an adaptive attitude control algorithm is developed based on neural network for a satellite using four reaction wheels in a tetrahedron configuration. Then, an attitude control based on feedback linearization control has been designed and uncertainties in the moment of inertia matrix and disturbances torque have been considered. In order to eliminate the effect of these uncertainties, a multilayer neural network with back-propagation law is designed. In this structure, the parameters of the moment of inertia matrix and external disturbances are estimated and used in feedback linearization control law. Finally, the performance of the designed attitude controller is investigated by several simulations.

  1. An Equilibrium-Based Model of Gas Reaction and Detonation

    International Nuclear Information System (INIS)

    Trowbridge, L.D.

    2000-01-01

    During gaseous diffusion plant operations, conditions leading to the formation of flammable gas mixtures may occasionally arise. Currently, these could consist of the evaporative coolant CFC-114 and fluorinating agents such as F2 and ClF3. Replacement of CFC-114 with a non-ozone-depleting substitute is planned. Consequently, in the future, the substitute coolant must also be considered as a potential fuel in flammable gas mixtures. Two questions of practical interest arise: (1) can a particular mixture sustain and propagate a flame if ignited, and (2) what is the maximum pressure that can be generated by the burning (and possibly exploding) gas mixture, should it ignite? Experimental data on these systems, particularly for the newer coolant candidates, are limited. To assist in answering these questions, a mathematical model was developed to serve as a tool for predicting the potential detonation pressures and for estimating the composition limits of flammability for these systems based on empirical correlations between gas mixture thermodynamics and flammability for known systems. The present model uses the thermodynamic equilibrium to determine the reaction endpoint of a reactive gas mixture and uses detonation theory to estimate an upper bound to the pressure that could be generated upon ignition. The model described and documented in this report is an extended version of related models developed in 1992 and 1999

  2. Review on modeling development for multiscale chemical reactions coupled transport phenomena in solid oxide fuel cells

    International Nuclear Information System (INIS)

    Andersson, Martin; Yuan, Jinliang; Sunden, Bengt

    2010-01-01

    A literature study is performed to compile the state-of-the-art, as well as future potential, in SOFC modeling. Principles behind various transport processes such as mass, heat, momentum and charge as well as for electrochemical and internal reforming reactions are described. A deeper investigation is made to find out potentials and challenges using a multiscale approach to model solid oxide fuel cells (SOFCs) and combine the accuracy at microscale with the calculation speed at macroscale to design SOFCs, based on a clear understanding of transport phenomena, chemical reactions and functional requirements. Suitable methods are studied to model SOFCs covering various length scales. Coupling methods between different approaches and length scales by multiscale models are outlined. Multiscale modeling increases the understanding for detailed transport phenomena, and can be used to make a correct decision on the specific design and control of operating conditions. It is expected that the development and production costs will be decreased and the energy efficiency be increased (reducing running cost) as the understanding of complex physical phenomena increases. It is concluded that the connection between numerical modeling and experiments is too rare and also that material parameters in most cases are valid only for standard materials and not for the actual SOFC component microstructures.

  3. A review of model designs

    NARCIS (Netherlands)

    Verdonschot, P.F.M.; Nijboer, R.C.

    2002-01-01

    The PAEQANN project aims to review current ecological theories which can help identify suited models that predict community structure in aquatic ecosystems, to select and discuss appropriate models, depending on the type of target community (i.e. empirical vs. simulation models) and to examine how

  4. Use of mouse thigh as a radiobiological model of radiation-induced skin reactions

    International Nuclear Information System (INIS)

    Smith, A.J.; Hagkyriakou, H.; Martin, R.F.

    2000-01-01

    Full text: The effects of radiation exposure on skin have been widely studied. One of the most useful and relatively easy methods for evaluating radiation-induced skin reactions is the mouse thigh model. This model is non-invasive and has the advantage of not requiring the use of anaesthetic. In the current adaptation of the mouse thigh model, female C3H/HeJ ARC mice (from the Animal Resource Centre, W.A.) were used. The mice were restrained in specially designed jigs where the right leg was held in place by a metal hook. Lead shielding ensured that only the right ventral thigh was exposed to the radiation beam. A 6MeV electron beam from a Varian 2100 Linac (20Gy / minute) was used, thus minimising the time for which the mice were restrained. Eight to twelve days after exposure to the radiation, the first skin reactions can be seen. These are scored according to a scale ranging from 0 (no visible reaction) to 3.5 (breakdown of the entire area with severe exudation). The skin reactions (erythema and moist desquamation) peak approximately 18-22 days after radiation exposure and may remain at peak for only 1-3 days. Therefore, the reactions need to be scored daily and this continues, generally until day 35, or until all moist desquamation has healed. The maximum score in a score versus time profile for each mouse in a group of 5-6 animals are averaged. Radiation-dose response data will be presented. Using the mouse thigh model, hair loss can also be measured (usually on about day 30-35) using a scale from 0-4, where 0 depicts no evident hair loss and 4 represents complete epilation. Leg contraction can also be measured as a late effect by comparison with the length of the unirradiated leg

  5. Design of the US-CRBRP sodium/water reaction pressure relief system

    International Nuclear Information System (INIS)

    Kruger, G.B.; Murdock, T.B.; Rodwell, E.; Sane, J.O.

    1976-01-01

    Protection against intermediate sodium system overpressure from the sodium/water reaction associated with large leaks within the CRBRP Steam Generators is provided by the sodium/water reaction pressure relief system (SWRPRS). This system consists of rupture disks connected to the intermediate sodium piping adjacent to the inlet to the superheater and outlet from the evaporator modules. The rupture discs relieve into piping that leads to reaction produce separator tanks, which in turn are vented to a centrifugal separator and flare stack arranged to burn hydrogen gas exhausting into the atmosphere. Analyses have been conducted using the TRANSWRAP Computer Code to predict the system pressures and flow rates during the large leak event. Experimental tests to be conducted in the large leak test rig (LLTR) will be used to confirm the analysis techniques used in the design

  6. Telecommunications network modelling, planning and design

    CERN Document Server

    Evans, Sharon

    2003-01-01

    Telecommunication Network Modelling, Planning and Design addresses sophisticated modelling techniques from the perspective of the communications industry and covers some of the major issues facing telecommunications network engineers and managers today. Topics covered include network planning for transmission systems, modelling of SDH transport network structures and telecommunications network design and performance modelling, as well as network costs and ROI modelling and QoS in 3G networks.

  7. Theoretical intercomparison of multi-step direct reaction models and computational intercomparison of multi-step direct reaction models

    International Nuclear Information System (INIS)

    Koning, A.J.

    1992-08-01

    In recent years several statistical theories have been developed concerning multistep direct (MSD) nuclear reactions. In addition, dominant in applications is a whole class of semiclassical models that may be subsumed under the heading of 'generalized exciton models'. These are basically MSD-type extensions on top of compound-like concepts. In this report the relationship between their underlying statistical MSD-postulates is highlighted. A command framework is outlined that enables to generate the various MSD theories through assigning statistical properties to different parts of the nuclear Hamiltonian. Then it is shown that distinct forms of nuclear randomness are embodied in the mentioned theories. All these theories appear to be very similar at a qualitative level. In order to explain the high energy-tails and forward-peaked angular distribution typical for particles emitted in MSD reactions, it is imagined that the incident continuum particle stepwise looses its energy and direction in a sequence of collisions, thereby creating new particle-hole pairs in the target system. At each step emission may take place. The statistical aspect comes in because many continuum states are involved in the process. These are supposed to display chaotic behavior, the associated randomness assumption giving rise to important simplifications in the expression for MSD emission cross sections. This picture suggests that mentioned MSD models can be interpreted as a variant of essentially one and the same theory. However, this appears not to be the case. To show this usual MSD distinction within the composite reacting nucleus between the fast continuum particle and the residual interactions, the nucleons of the residual core are to be distinguished from those of the leading particle with the residual system. This distinction will turn out to be crucial to present analysis. 27 refs.; 5 figs.; 1 tab

  8. Filtration and Hydrogen Reaction Modeling in a Depleted Uranium Bed

    Energy Technology Data Exchange (ETDEWEB)

    Jung, Kwang Jin; Kim, Yean Jin; Ahn, Do Hee; Chung, Hong Suk [UST, Daejeon (Korea, Republic of); Kang, Hee Seok [KAERI, Daejeon (Korea, Republic of); Yun, Sei Hun [NFRI, Daejeon (Korea, Republic of)

    2016-05-15

    The storage and delivery system (SDS) stores the hydrogen isotopes and delivers them to the fuel injection system. Depleted uranium (DU) was chosen as a hydrogen isotope storage material. The hydrogen isotopes stored in the SDS are in the form of DU hydride confined in the primary and secondary containment within a glove box with an argon atmosphere. In this study, we performed a modeling study of the SDS. A modeling study is practically important because an experimental study requires comparatively more money and time. We estimated the hydrogen atomic ratio in DU hydride by two empirical equations we formulated. Two empirical equations are used to determine Pressure-Composition-Temperature (PCT) curves and the hydrogen atomic ratio in DU hydride. In addition, we present the effect of pressure and temperature in the hydriding and dehydriding. A modeling study of the SDS was performed in this study. It is practically important to save more money and time. The hydrogen atomic ratio in the DU hydride was estimated using two empirical equations. The two empirical equations are modified and reformulated to determine PCT curves and the hydrogen atomic ratio in DU hydride. All parameters that are required to solve two empirical equations are obtained from the experimental data. The derived parameters are utilized for the numerical simulations. In the numerical simulations, the effects of pressure and temperature on both the hydriding and dehydriding reaction rates are confirmed.

  9. Effect of foam stirrer design on the catalytic performance of rotating foam stirrer reactions

    NARCIS (Netherlands)

    Leon Matheus, M.A.; Geers, P.; Nijhuis, T.A.; Schaaf, van der J.; Schouten, J.C.

    2012-01-01

    The liquid–solid mass transfer rate in a rotating foam stirrer reactor and in a slurry reactor is studied using the hydrogenation of styrene as a model reaction. The rotating foam stirrer reactor is a novel type of multi-phase reactor where highly open-celled materials, solid foams, are used as a

  10. The effect of learning models and emotional intelligence toward students learning outcomes on reaction rate

    Science.gov (United States)

    Sutiani, Ani; Silitonga, Mei Y.

    2017-08-01

    This research focused on the effect of learning models and emotional intelligence in students' chemistry learning outcomes on reaction rate teaching topic. In order to achieve the objectives of the research, with 2x2 factorial research design was used. There were two factors tested, namely: the learning models (factor A), and emotional intelligence (factor B) factors. Then, two learning models were used; problem-based learning/PBL (A1), and project-based learning/PjBL (A2). While, the emotional intelligence was divided into higher and lower types. The number of population was six classes containing 243 grade X students of SMAN 10 Medan, Indonesia. There were 15 students of each class were chosen as the sample of the research by applying purposive sampling technique. The data were analyzed by applying two-ways analysis of variance (2X2) at the level of significant α = 0.05. Based on hypothesis testing, there was the interaction between learning models and emotional intelligence in students' chemistry learning outcomes. Then, the finding of the research showed that students' learning outcomes in reaction rate taught by using PBL with higher emotional intelligence is higher than those who were taught by using PjBL. There was no significant effect between students with lower emotional intelligence taught by using both PBL and PjBL in reaction rate topic. Based on the finding, the students with lower emotional intelligence were quite hard to get in touch with other students in group discussion.

  11. A Data-Driven Sparse-Learning Approach to Model Reduction in Chemical Reaction Networks

    OpenAIRE

    Harirchi, Farshad; Khalil, Omar A.; Liu, Sijia; Elvati, Paolo; Violi, Angela; Hero, Alfred O.

    2017-01-01

    In this paper, we propose an optimization-based sparse learning approach to identify the set of most influential reactions in a chemical reaction network. This reduced set of reactions is then employed to construct a reduced chemical reaction mechanism, which is relevant to chemical interaction network modeling. The problem of identifying influential reactions is first formulated as a mixed-integer quadratic program, and then a relaxation method is leveraged to reduce the computational comple...

  12. Chemical Reaction and Flow Modeling in Fullerene and Nanotube Production

    Science.gov (United States)

    Scott, Carl D.; Farhat, Samir; Greendyke, Robert B.

    2004-01-01

    The development of processes to produce fullerenes and carbon nanotubes has largely been empirical. Fullerenes were first discovered in the soot produced by laser ablation of graphite [1]and then in the soot of electric arc evaporated carbon. Techniques and conditions for producing larger and larger quantities of fullerenes depended mainly on trial and error empirical variations of these processes, with attempts to scale them up by using larger electrodes and targets and higher power. Various concepts of how fullerenes and carbon nanotubes were formed were put forth, but very little was done based on chemical kinetics of the reactions. This was mainly due to the complex mixture of species and complex nature of conditions in the reactors. Temperatures in the reactors varied from several thousand degrees Kelvin down to near room temperature. There are hundreds of species possible, ranging from atomic carbon to large clusters of carbonaceous soot, and metallic catalyst atoms to metal clusters, to complexes of metals and carbon. Most of the chemical kinetics of the reactions and the thermodynamic properties of clusters and complexes have only been approximated. In addition, flow conditions in the reactors are transient or unsteady, and three dimensional, with steep spatial gradients of temperature and species concentrations. All these factors make computational simulations of reactors very complex and challenging. This article addresses the development of the chemical reaction involved in fullerene production and extends this to production of carbon nanotubes by the laser ablation/oven process and by the electric arc evaporation process. In addition, the high-pressure carbon monoxide (HiPco) process is discussed. The article is in several parts. The first one addresses the thermochemical aspects of modeling; and considers the development of chemical rate equations, estimates of reaction rates, and thermodynamic properties where they are available. The second part

  13. Position-specific isotope modeling of organic micropollutants transformation through different reaction pathways

    International Nuclear Information System (INIS)

    Jin, Biao; Rolle, Massimo

    2016-01-01

    The degradation of organic micropollutants occurs via different reaction pathways. Compound specific isotope analysis is a valuable tool to identify such degradation pathways in different environmental systems. We propose a mechanism-based modeling approach that provides a quantitative framework to simultaneously evaluate concentration as well as bulk and position-specific multi-element isotope evolution during the transformation of organic micropollutants. The model explicitly simulates position-specific isotopologues for those atoms that experience isotope effects and, thereby, provides a mechanistic description of isotope fractionation occurring at different molecular positions. To demonstrate specific features of the modeling approach, we simulated the degradation of three selected organic micropollutants: dichlorobenzamide (BAM), isoproturon (IPU) and diclofenac (DCF). The model accurately reproduces the multi-element isotope data observed in previous experimental studies. Furthermore, it precisely captures the dual element isotope trends characteristic of different reaction pathways as well as their range of variation consistent with observed bulk isotope fractionation. It was also possible to directly validate the model capability to predict the evolution of position-specific isotope ratios with available experimental data. Therefore, the approach is useful both for a mechanism-based evaluation of experimental results and as a tool to explore transformation pathways in scenarios for which position-specific isotope data are not yet available. - Highlights: • Mechanism-based, position-specific isotope modeling of micropollutants degradation. • Simultaneous description of concentration and primary and secondary isotope effects. • Key features of the model are demonstrated with three illustrative examples. • Model as a tool to explore reaction mechanisms and to design experiments. - We propose a modeling approach incorporating mechanistic information and

  14. Learned Helplessness: A Model to Understand and Overcome a Child's Extreme Reaction to Failure.

    Science.gov (United States)

    Balk, David

    1983-01-01

    The author reviews literature on childrens' reactions to perceived failure and offers "learned helplessness" as a model to explain why a child who makes a mistake gives up. Suggestions for preventing these reactions are given. (Author/JMK)

  15. Simulation and Statistical Inference of Stochastic Reaction Networks with Applications to Epidemic Models

    KAUST Repository

    Moraes, Alvaro

    2015-01-01

    Networks (SRNs), that are intended to describe the time evolution of interacting particle systems where one particle interacts with the others through a finite set of reaction channels. SRNs have been mainly developed to model biochemical reactions

  16. Reframed Genome-Scale Metabolic Model to Facilitate Genetic Design and Integration with Expression Data.

    Science.gov (United States)

    Gu, Deqing; Jian, Xingxing; Zhang, Cheng; Hua, Qiang

    2017-01-01

    Genome-scale metabolic network models (GEMs) have played important roles in the design of genetically engineered strains and helped biologists to decipher metabolism. However, due to the complex gene-reaction relationships that exist in model systems, most algorithms have limited capabilities with respect to directly predicting accurate genetic design for metabolic engineering. In particular, methods that predict reaction knockout strategies leading to overproduction are often impractical in terms of gene manipulations. Recently, we proposed a method named logical transformation of model (LTM) to simplify the gene-reaction associations by introducing intermediate pseudo reactions, which makes it possible to generate genetic design. Here, we propose an alternative method to relieve researchers from deciphering complex gene-reactions by adding pseudo gene controlling reactions. In comparison to LTM, this new method introduces fewer pseudo reactions and generates a much smaller model system named as gModel. We showed that gModel allows two seldom reported applications: identification of minimal genomes and design of minimal cell factories within a modified OptKnock framework. In addition, gModel could be used to integrate expression data directly and improve the performance of the E-Fmin method for predicting fluxes. In conclusion, the model transformation procedure will facilitate genetic research based on GEMs, extending their applications.

  17. SLS Navigation Model-Based Design Approach

    Science.gov (United States)

    Oliver, T. Emerson; Anzalone, Evan; Geohagan, Kevin; Bernard, Bill; Park, Thomas

    2018-01-01

    The SLS Program chose to implement a Model-based Design and Model-based Requirements approach for managing component design information and system requirements. This approach differs from previous large-scale design efforts at Marshall Space Flight Center where design documentation alone conveyed information required for vehicle design and analysis and where extensive requirements sets were used to scope and constrain the design. The SLS Navigation Team has been responsible for the Program-controlled Design Math Models (DMMs) which describe and represent the performance of the Inertial Navigation System (INS) and the Rate Gyro Assemblies (RGAs) used by Guidance, Navigation, and Controls (GN&C). The SLS Navigation Team is also responsible for the navigation algorithms. The navigation algorithms are delivered for implementation on the flight hardware as a DMM. For the SLS Block 1-B design, the additional GPS Receiver hardware is managed as a DMM at the vehicle design level. This paper provides a discussion of the processes and methods used to engineer, design, and coordinate engineering trades and performance assessments using SLS practices as applied to the GN&C system, with a particular focus on the Navigation components. These include composing system requirements, requirements verification, model development, model verification and validation, and modeling and analysis approaches. The Model-based Design and Requirements approach does not reduce the effort associated with the design process versus previous processes used at Marshall Space Flight Center. Instead, the approach takes advantage of overlap between the requirements development and management process, and the design and analysis process by efficiently combining the control (i.e. the requirement) and the design mechanisms. The design mechanism is the representation of the component behavior and performance in design and analysis tools. The focus in the early design process shifts from the development and

  18. Modeling and analysis of liquid deuterium-water reactions

    International Nuclear Information System (INIS)

    Taleyarkhan, R.P.

    1995-01-01

    This Presentation highlights the following: Overview of LD 2 -water reactions their connections to research reactors with cold sources; some key features and ingredients of vapor explosions in general; Examination of results of 1970 experiment at Grenoble Nuclear Research Center; Thermodynamic evaluations of energetics of explosive LD 2 -D 2 O reactions. This presentation concentrates only on the technical aspects of LD 2 /LH 2 - water reactions; it is not intended to draw/imply safety-related conclusions for research reactors

  19. A comprehensive model to determine the effects of temperature and species fluctuations on reaction rates in turbulent reaction flows

    Science.gov (United States)

    Magnotti, F.; Diskin, G.; Matulaitis, J.; Chinitz, W.

    1984-01-01

    The use of silane (SiH4) as an effective ignitor and flame stabilizing pilot fuel is well documented. A reliable chemical kinetic mechanism for prediction of its behavior at the conditions encountered in the combustor of a SCRAMJET engine was calculated. The effects of hydrogen addition on hydrocarbon ignition and flame stabilization as a means for reduction of lengthy ignition delays and reaction times were studied. The ranges of applicability of chemical kinetic models of hydrogen-air combustors were also investigated. The CHARNAL computer code was applied to the turbulent reaction rate modeling.

  20. Modeling non-adiabatic photoexcited reaction dynamics in condensed phases

    International Nuclear Information System (INIS)

    Coker, D.F.

    2003-01-01

    Reactions of photoexcited molecules, ions, and radicals in condensed phase environments involve non-adiabatic dynamics over coupled electronic surfaces. We focus on how local environmental symmetries can effect non-adiabatic coupling between excited electronic states and thus influence, in a possibly controllable way, the outcome of photo-excited reactions. Semi-classical and mixed quantum-classical non-adiabatic molecular dynamics methods, together with semi-empirical excited state potentials are used to probe the dynamical mixing of electronic states in different environments from molecular clusters, to simple liquids and solids, and photo-excited reactions in complex reaction environments such as zeolites

  1. Modelling and designing electric energy networks

    International Nuclear Information System (INIS)

    Retiere, N.

    2003-11-01

    The author gives an overview of his research works in the field of electric network modelling. After a brief overview of technological evolutions from the telegraph to the all-electric fly-by-wire aircraft, he reports and describes various works dealing with a simplified modelling of electric systems and with fractal simulation. Then, he outlines the challenges for the design of electric networks, proposes a design process, gives an overview of various design models, methods and tools, and reports an application in the design of electric networks for future jumbo jets

  2. Information-Processing Models and Curriculum Design

    Science.gov (United States)

    Calfee, Robert C.

    1970-01-01

    "This paper consists of three sections--(a) the relation of theoretical analyses of learning to curriculum design, (b) the role of information-processing models in analyses of learning processes, and (c) selected examples of the application of information-processing models to curriculum design problems." (Author)

  3. Application of Iterative Robust Model-based Optimal Experimental Design for the Calibration of Biocatalytic Models

    DEFF Research Database (Denmark)

    Van Daele, Timothy; Gernaey, Krist V.; Ringborg, Rolf Hoffmeyer

    2017-01-01

    The aim of model calibration is to estimate unique parameter values from available experimental data, here applied to a biocatalytic process. The traditional approach of first gathering data followed by performing a model calibration is inefficient, since the information gathered during...... experimentation is not actively used to optimise the experimental design. By applying an iterative robust model-based optimal experimental design, the limited amount of data collected is used to design additional informative experiments. The algorithm is used here to calibrate the initial reaction rate of an ω......-transaminase catalysed reaction in a more accurate way. The parameter confidence region estimated from the Fisher Information Matrix is compared with the likelihood confidence region, which is a more accurate, but also a computationally more expensive method. As a result, an important deviation between both approaches...

  4. Reaction pathways of model compounds of biomass-derived oxygenates on Fe/Ni bimetallic surfaces

    Science.gov (United States)

    Yu, Weiting; Chen, Jingguang G.

    2015-10-01

    Controlling the activity and selectivity of converting biomass-derivatives to fuels and valuable chemicals is critical for the utilization of biomass feedstocks. There are primarily three classes of non-food competing biomass, cellulose, hemicellulose and lignin. In the current work, glycolaldehyde, furfural and acetaldehyde are studied as model compounds of the three classes of biomass-derivatives. Monometallic Ni(111) and monolayer (ML) Fe/Ni(111) bimetallic surfaces are studied for the reaction pathways of the three biomass surrogates. The ML Fe/Ni(111) surface is identified as an efficient surface for the conversion of biomass-derivatives from the combined results of density functional theory (DFT) calculations and temperature programmed desorption (TPD) experiments. A correlation is also established between the optimized adsorption geometry and experimental reaction pathways. These results should provide helpful insights in catalyst design for the upgrading and conversion of biomass.

  5. Neural Network Control of CSTR for Reversible Reaction Using Reverence Model Approach

    Directory of Open Access Journals (Sweden)

    Duncan ALOKO

    2007-01-01

    Full Text Available In this work, non-linear control of CSTR for reversible reaction is carried out using Neural Network as design tool. The Model Reverence approach in used to design ANN controller. The idea is to have a control system that will be able to achieve improvement in the level of conversion and to be able to track set point change and reject load disturbance. We use PID control scheme as benchmark to study the performance of the controller. The comparison shows that ANN controller out perform PID in the extreme range of non-linearity.This paper represents a preliminary effort to design a simplified neutral network control scheme for a class of non-linear process. Future works will involve further investigation of the effectiveness of thin approach for the real industrial chemical process

  6. SLS Model Based Design: A Navigation Perspective

    Science.gov (United States)

    Oliver, T. Emerson; Anzalone, Evan; Park, Thomas; Geohagan, Kevin

    2018-01-01

    The SLS Program has implemented a Model-based Design (MBD) and Model-based Requirements approach for managing component design information and system requirements. This approach differs from previous large-scale design efforts at Marshall Space Flight Center where design documentation alone conveyed information required for vehicle design and analysis and where extensive requirements sets were used to scope and constrain the design. The SLS Navigation Team is responsible for the Program-controlled Design Math Models (DMMs) which describe and represent the performance of the Inertial Navigation System (INS) and the Rate Gyro Assemblies (RGAs) used by Guidance, Navigation, and Controls (GN&C). The SLS Navigation Team is also responsible for navigation algorithms. The navigation algorithms are delivered for implementation on the flight hardware as a DMM. For the SLS Block 1B design, the additional GPS Receiver hardware model is managed as a DMM at the vehicle design level. This paper describes the models, and discusses the processes and methods used to engineer, design, and coordinate engineering trades and performance assessments using SLS practices as applied to the GN&C system, with a particular focus on the navigation components.

  7. Kinetic modelling of reactions in heated disaccharide-casein systems

    NARCIS (Netherlands)

    Brands, C.M.J.; Boekel, van M.A.J.S.

    2003-01-01

    The reactions occurring in disaccharide-casein reaction mixtures during heating at 120 degreesC and pH 6.8 were studied. The existence of two main degradation routes were established: (1) Isomerisation of the aldose sugars lactose and maltose in their ketose isomers lactulose and maltulose,

  8. Nonlinear variational models for reaction and diffusion systems

    International Nuclear Information System (INIS)

    Tanyi, G.E.

    1983-08-01

    There exists a natural metric w.r.t. which the density dependent diffusion operator is harmonic in the sense of Eells and Sampson. A physical corollary of this statement is the property that any two regular points on the orbit of a reaction or diffusion operator can be connected by a path along which the reaction rate is constant. (author)

  9. Unravelling the Maillard reaction network by multiresponse kinetic modelling

    NARCIS (Netherlands)

    Martins, S.I.F.S.

    2003-01-01

    The Maillard reaction is an important reaction in food industry. It is responsible for the formation of colour and aroma, as well as toxic compounds as the recent discovered acrylamide. The knowledge of kinetic parameters, such as rate constants and activation energy, is necessary to predict its

  10. Model based design introduction: modeling game controllers to microprocessor architectures

    Science.gov (United States)

    Jungwirth, Patrick; Badawy, Abdel-Hameed

    2017-04-01

    We present an introduction to model based design. Model based design is a visual representation, generally a block diagram, to model and incrementally develop a complex system. Model based design is a commonly used design methodology for digital signal processing, control systems, and embedded systems. Model based design's philosophy is: to solve a problem - a step at a time. The approach can be compared to a series of steps to converge to a solution. A block diagram simulation tool allows a design to be simulated with real world measurement data. For example, if an analog control system is being upgraded to a digital control system, the analog sensor input signals can be recorded. The digital control algorithm can be simulated with the real world sensor data. The output from the simulated digital control system can then be compared to the old analog based control system. Model based design can compared to Agile software develop. The Agile software development goal is to develop working software in incremental steps. Progress is measured in completed and tested code units. Progress is measured in model based design by completed and tested blocks. We present a concept for a video game controller and then use model based design to iterate the design towards a working system. We will also describe a model based design effort to develop an OS Friendly Microprocessor Architecture based on the RISC-V.

  11. Stability Analysis of a Reaction-Diffusion System Modeling Atherogenesis

    KAUST Repository

    Ibragimov, Akif

    2010-01-01

    This paper presents a linear, asymptotic stability analysis for a reaction-diffusionconvection system modeling atherogenesis, the initiation of atherosclerosis, as an inflammatory instability. Motivated by the disease paradigm articulated by Ross, atherogenesis is viewed as an inflammatory spiral with a positive feedback loop involving key cellular and chemical species interacting and reacting within the intimal layer of muscular arteries. The inflammatory spiral is initiated as an instability from a healthy state which is defined to be an equilibrium state devoid of certain key inflammatory markers. Disease initiation is studied through a linear, asymptotic stability analysis of a healthy equilibrium state. Various theorems are proved, giving conditions on system parameters guaranteeing stability of the health state, and a general framework is developed for constructing perturbations from a healthy state that exhibit blow-up, which are interpreted as corresponding to disease initiation. The analysis reveals key features that arterial geometry, antioxidant levels, and the source of inflammatory components (through coupled third-kind boundary conditions or through body sources) play in disease initiation. © 2010 Society for Industrial and Applied Mathematics.

  12. Using Different Conceptual Change Methods Embedded within 5E Model: A Sample Teaching of Endothermic-Exothermic Reactions

    Science.gov (United States)

    Turk, Fatma; Calik, Muammer

    2008-01-01

    Since Widodo, Duit and Muller (2002) addressed that there is a gap between teacher's theoretical knowledge and their practical classroom constructivist behavior, we presented a sample teaching activity about Endothermic-Exothermic Reactions for teacher usage. Therein, the aim of this study is to design a 5E model to include students' alternative…

  13. Design of a facility for the in situ measurement of catalytic reaction by neutron scattering spectroscopy

    Science.gov (United States)

    Tan, Shuai; Cheng, Yongqiang; Daemen, Luke L.; Lutterman, Daniel A.

    2018-01-01

    Catalysis is a critical enabling science for future energy needs. The next frontier of catalysis is to evolve from catalyst discovery to catalyst design, and for this next step to be realized, we must develop new techniques to better understand reaction mechanisms. To do this, we must connect catalytic reaction rates and selectivities to the kinetics, energetics, and dynamics of individual elementary steps and relate these to the structure and dynamics of the catalytic sites involved. Neutron scattering spectroscopies offer unique capabilities that are difficult or impossible to match by other techniques. The current study presents the development of a compact and portable instrumental design that enables the in situ investigation of catalytic samples by neutron scattering techniques. The developed apparatus was tested at the Spallation Neutron Source (SNS) in Oak Ridge National Laboratory and includes a gas handling panel that allows for computer hookups to control the panel externally and online measurement equipment such as coupled GC-FID/TCD (Gas Chromatography-Flame Ionization Detector/Thermal Conductivity Detector) and MS (Mass Spectrometry) to characterize offgassing while the sample is in the neutron scattering spectrometer. This system is flexible, modular, compact, and portable enabling its use for many types of gas-solid and liquid-solid reactions at the various beamlines housed at the SNS.

  14. Model predictive controller design of hydrocracker reactors

    OpenAIRE

    GÖKÇE, Dila

    2011-01-01

    This study summarizes the design of a Model Predictive Controller (MPC) in Tüpraş, İzmit Refinery Hydrocracker Unit Reactors. Hydrocracking process, in which heavy vacuum gasoil is converted into lighter and valuable products at high temperature and pressure is described briefly. Controller design description, identification and modeling studies are examined and the model variables are presented. WABT (Weighted Average Bed Temperature) equalization and conversion increase are simulate...

  15. Waterhammer Modeling for the Ares I Upper Stage Reaction Control System Cold Flow Development Test Article

    Science.gov (United States)

    Williams, Jonathan H.

    2010-01-01

    The Upper Stage Reaction Control System provides three-axis attitude control for the Ares I launch vehicle during active Upper Stage flight. The system design must accommodate rapid thruster firing to maintain the proper launch trajectory and thus allow for the possibility to pulse multiple thrusters simultaneously. Rapid thruster valve closure creates an increase in static pressure, known as waterhammer, which propagates throughout the propellant system at pressures exceeding nominal design values. A series of development tests conducted in the fall of 2009 at Marshall Space Flight Center were performed using a water-flow test article to better understand fluid performance characteristics of the Upper Stage Reaction Control System. A subset of the tests examined waterhammer along with the subsequent pressure and frequency response in the flight-representative system and provided data to anchor numerical models. This thesis presents a comparison of waterhammer test results with numerical model and analytical results. An overview of the flight system, test article, modeling and analysis are also provided.

  16. PROSPECTS OF DESIGNING FLEXIBLE BUSINESS MODEL IN TURBULENT TIMES

    Directory of Open Access Journals (Sweden)

    Amalia DUTU

    2014-06-01

    Full Text Available The present study aims to analyze the current global context to capture the characteristics of the new type of volatile and turbulent business environment in which companies must operate nowdays and to bring some propositions in order to guide managers in designing or redesigning business models to achieve flexibility. The central message of this paper, that is a point of view one, is that, nowdays but also in the future, business models that are based on strategic, organizational and operational flexibility and on reaction speed will be those who will provide the greatest capacity to respond to change. Even if the international theory provides a multiple perspective analysis of business model concept, still how it can be achieved such flexibility remains an open issue in the academic debate, but also in the practice of companies. Thus, the paper contains some propositions in order to guide managers in the process of designing or redesigning the business model.

  17. ICR studies of some anionic gas phase reactions and FTICR software design

    International Nuclear Information System (INIS)

    Noest, A.J.

    1983-01-01

    This thesis consists of two parts. Part one (Chs. 1-5) reports experimental results from mostly drift-cell ICR studies of negative ion-molecule reactions; part two (Chs. 6-11) concerns the design of software for an FTICR instrument. The author discusses successively: 1. ion cyclotron resonance spectrometry; 2. the gas phase allyl anion; 3. the (M-H) and (M-H2) anions from acetone; 4. negative ion-molecule reactions of aliphatic nitrites studied by cyclotron resonance; 5. homoconjugation versus charge-dipole interaction effects in the stabilization of carbanions in the gas phase; 6. the Fourier Transform ICR method; 7. the FTICR-software; 8. an efficient adaptive matcher filter for fast transient signals; 9. reduction of spectral peak height errors by time-domain weighing; 10. Chirp excitation; 11. Compact data storage. The book concludes with a Dutch and English summary (G.J.P.)

  18. On Design Mining: Coevolution and Surrogate Models.

    Science.gov (United States)

    Preen, Richard J; Bull, Larry

    2017-01-01

    Design mining is the use of computational intelligence techniques to iteratively search and model the attribute space of physical objects evaluated directly through rapid prototyping to meet given objectives. It enables the exploitation of novel materials and processes without formal models or complex simulation. In this article, we focus upon the coevolutionary nature of the design process when it is decomposed into concurrent sub-design-threads due to the overall complexity of the task. Using an abstract, tunable model of coevolution, we consider strategies to sample subthread designs for whole-system testing and how best to construct and use surrogate models within the coevolutionary scenario. Drawing on our findings, we then describe the effective design of an array of six heterogeneous vertical-axis wind turbines.

  19. Transport Properties of a Kinetic Model for Chemical Reactions without Barriers

    International Nuclear Information System (INIS)

    Alves, Giselle M.; Kremer, Gilberto M.; Soares, Ana Jacinta

    2011-01-01

    A kinetic model of the Boltzmann equation for chemical reactions without energy barrier is considered here with the aim of evaluating the reaction rate and characterizing the transport coefficient of shear viscosity for the reactive system. The Chapman-Enskog solution of the Boltzmann equation is used to compute the chemical reaction effects, in a flow regime for which the reaction process is close to the final equilibrium state. Some numerical results are provided illustrating that the considered chemical reaction without energy barrier can induce an appreciable influence on the reaction rate and on the transport coefficient of shear viscosity.

  20. Model reduction of detailed-balanced reaction networks by clustering linkage classes

    NARCIS (Netherlands)

    Rao, Shodhan; Jayawardhana, Bayu; van der Schaft, Abraham; Findeisen, Rolf; Bullinger, Eric; Balsa-Canto, Eva; Bernaerts, Kristel

    2016-01-01

    We propose a model reduction method that involves sequential application of clustering of linkage classes and Kron reduction. This approach is specifically useful for chemical reaction networks with each linkage class having less number of reactions. In case of detailed balanced chemical reaction

  1. Conceptual Models Core to Good Design

    CERN Document Server

    Johnson, Jeff

    2011-01-01

    People make use of software applications in their activities, applying them as tools in carrying out tasks. That this use should be good for people--easy, effective, efficient, and enjoyable--is a principal goal of design. In this book, we present the notion of Conceptual Models, and argue that Conceptual Models are core to achieving good design. From years of helping companies create software applications, we have come to believe that building applications without Conceptual Models is just asking for designs that will be confusing and difficult to learn, remember, and use. We show how Concept

  2. Reaction Wheel Disturbance Model Extraction Software, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — Reaction wheel disturbances are some of the largest sources of noise on sensitive telescopes. Such wheel-induced mechanical noises are not well characterized....

  3. Reaction Wheel Disturbance Model Extraction Software, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Reaction wheel mechanical noise is one of the largest sources of disturbance forcing on space-based observatories. Such noise arises from mass imbalance, bearing...

  4. Dynamic Modelling and Identification of Precipitation Reactions in Full-Scale WWTP

    DEFF Research Database (Denmark)

    Mbamba, Christian Kazadi; Tait, Stephan; Flores-Alsina, Xavier

    , this paper evaluates plant-wide modelling of precipitation reactions using a generic approach integrated within activated sludge and anaerobic models. Preliminary results of anaerobic digester sludge in batch system suggest that the model is able to simulate the dynamics of precipitation reactions. Kinetic...

  5. Chemical reaction networks as a model to describe UVC- and radiolytically-induced reactions of simple compounds.

    Science.gov (United States)

    Dondi, Daniele; Merli, Daniele; Albini, Angelo; Zeffiro, Alberto; Serpone, Nick

    2012-05-01

    When a chemical system is submitted to high energy sources (UV, ionizing radiation, plasma sparks, etc.), as is expected to be the case of prebiotic chemistry studies, a plethora of reactive intermediates could form. If oxygen is present in excess, carbon dioxide and water are the major products. More interesting is the case of reducing conditions where synthetic pathways are also possible. This article examines the theoretical modeling of such systems with random-generated chemical networks. Four types of random-generated chemical networks were considered that originated from a combination of two connection topologies (viz., Poisson and scale-free) with reversible and irreversible chemical reactions. The results were analyzed taking into account the number of the most abundant products required for reaching 50% of the total number of moles of compounds at equilibrium, as this may be related to an actual problem of complex mixture analysis. The model accounts for multi-component reaction systems with no a priori knowledge of reacting species and the intermediates involved if system components are sufficiently interconnected. The approach taken is relevant to an earlier study on reactions that may have occurred in prebiotic systems where only a few compounds were detected. A validation of the model was attained on the basis of results of UVC and radiolytic reactions of prebiotic mixtures of low molecular weight compounds likely present on the primeval Earth.

  6. Reaction selectivity studies on nanolithographically-fabricated platinum model catalyst arrays

    Energy Technology Data Exchange (ETDEWEB)

    Grunes, Jeffrey Benjamin [Univ. of California, Berkeley, CA (United States)

    2004-05-01

    In an effort to understand the molecular ingredients of catalytic activity and selectivity toward the end of tuning a catalyst for 100% selectivity, advanced nanolithography techniques were developed and utilized to fabricate well-ordered two-dimensional model catalyst arrays of metal nanostructures on an oxide support for the investigation of reaction selectivity. In-situ and ex-situ surface science techniques were coupled with catalytic reaction data to characterize the molecular structure of the catalyst systems and gain insight into hydrocarbon conversion in heterogeneous catalysis. Through systematic variation of catalyst parameters (size, spacing, structure, and oxide support) and catalytic reaction conditions (hydrocarbon chain length, temperature, pressures, and gas composition), the data presented in this dissertation demonstrate the ability to direct a reaction by rationally adjusting, through precise control, the design of the catalyst system. Electron beam lithography (EBL) was employed to create platinum nanoparticles on an alumina (Al2O3) support. The Pt nanoparticle spacing (100-150-nm interparticle distance) was varied in these samples, and they were characterized using x-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), scanning electron microscopy (SEM), and atomic force microscopy (AFM), both before and after reactions. The TEM studies showed the 28-nm Pt nanoparticles with 100 and 150-nm interparticle spacing on alumina to be polycrystalline in nature, with crystalline sizes of 3-5 nm. The nanoparticle crystallites increased significantly after heat treatment. The nanoparticles were still mostly polycrystalline in nature, with 2-3 domains. The 28-nm Pt nanoparticles deposited on alumina were removed by the AFM tip in contact mode with a normal force of approximately 30 nN. After heat treatment at 500 C in vacuum for 3 hours, the AFM tip, even at 4000 nN, could not remove the platinum

  7. Chemical modeling of irreversible reactions in nuclear waste-water-rock systems

    International Nuclear Information System (INIS)

    Wolery, T.J.

    1981-02-01

    Chemical models of aqueous geochemical systems are usually built on the concept of thermodynamic equilibrium. Though many elementary reactions in a geochemical system may be close to equilibrium, others may not be. Chemical models of aqueous fluids should take into account that many aqueous redox reactions are among the latter. The behavior of redox reactions may critically affect migration of certain radionuclides, especially the actinides. In addition, the progress of reaction in geochemical systems requires thermodynamic driving forces associated with elementary reactions not at equilibrium, which are termed irreversible reactions. Both static chemical models of fluids and dynamic models of reacting systems have been applied to a wide spectrum of problems in water-rock interactions. Potential applications in nuclear waste disposal range from problems in geochemical aspects of site evaluation to those of waste-water-rock interactions. However, much further work in the laboratory and the field will be required to develop and verify such applications of chemical modeling

  8. Mechatronic Systems Design Methods, Models, Concepts

    CERN Document Server

    Janschek, Klaus

    2012-01-01

    In this textbook, fundamental methods for model-based design of mechatronic systems are presented in a systematic, comprehensive form. The method framework presented here comprises domain-neutral methods for modeling and performance analysis: multi-domain modeling (energy/port/signal-based), simulation (ODE/DAE/hybrid systems), robust control methods, stochastic dynamic analysis, and quantitative evaluation of designs using system budgets. The model framework is composed of analytical dynamic models for important physical and technical domains of realization of mechatronic functions, such as multibody dynamics, digital information processing and electromechanical transducers. Building on the modeling concept of a technology-independent generic mechatronic transducer, concrete formulations for electrostatic, piezoelectric, electromagnetic, and electrodynamic transducers are presented. More than 50 fully worked out design examples clearly illustrate these methods and concepts and enable independent study of th...

  9. Evaluation of Chemical Kinetic for Mathematics Model Reduction of Cadmium Reaction Rate, Constant and Reaction Orde in to Electrochemical Process

    International Nuclear Information System (INIS)

    Prayitno

    2007-01-01

    The experiment was reduction of cadmium rate with electrochemical influenced by time process, concentration, current strength and type of electrode plate. The aim of the experiment was to know the influence, mathematic model reduction of cadmium the reaction rate, reaction rate constant and reaction orde influenced by time process, concentration, current strength and type of electrode plate. Result of research indicate the time processing if using plate of copper electrode is during 30 minutes and using plate of aluminium electrode is during 20 minutes. Condition of strong current that used in process of electrochemical is only 0.8 ampere and concentration effective is 5.23 mg/l. The most effective type Al of electrode plate for reduction from waste and the efficiency of reduction is 98 %. (author)

  10. A variable reaction rate model for chlorine decay in drinking water due to the reaction with dissolved organic matter.

    Science.gov (United States)

    Hua, Pei; Vasyukova, Ekaterina; Uhl, Wolfgang

    2015-05-15

    A second order kinetic model for simulating chlorine decay in bulk water due to the reaction with dissolved organic matter (DOM) was developed. It takes into account the decreasing reactivity of dissolved organic matter using a variable reaction rate coefficient (VRRC) which decreases with an increasing conversion. The concentration of reducing species is surrogated by the maximum chlorine demand. Temperature dependency, respectively, is described by the Arrhenius-relationship. The accuracy and adequacy of the proposed model to describe chlorine decay in bulk water were evaluated and shown for very different waters and different conditions such as water mixing or rechlorination by applying statistical tests. It is thus very well suited for application in water quality modeling for distribution systems. Copyright © 2015 Elsevier Ltd. All rights reserved.

  11. Photonuclear reactions in the GNASH code: Benchmarking model calculations for reactions on lead up to 140 MeV

    International Nuclear Information System (INIS)

    Chadwick, M.B.; Young, P.G.

    1994-08-01

    The authors have developed the GNASH code to include photonuclear reactions for incident energies up to 140 MeV. Photoabsorption is modeled through the giant resonance at the lower energies, and the quasideuteron mechanism at the higher energies, and the angular momentum coupling of the incident photon to the target is properly accounted for. After the initial interaction, primary and multiple preequilibrium emission of fast particles can occur before compound nucleus decay from the equilibrated compound nucleus. The angular distributions from compound nucleus decay are taken as isotropic, and those from preequilibrium emission (which they obtain from a phase-space model which conserves momentum) are forward-peaked. To test the new modeling they apply the code to calculate photonuclear reactions on 208 Pb for incident energies up to 140 MeV

  12. SOFTWARE DESIGN MODELLING WITH FUNCTIONAL PETRI NETS

    African Journals Online (AJOL)

    Dr Obe

    the system, which can be described as a set of conditions. ... FPN Software prototype proposed for the conventional programming construct: if-then-else ... mathematical modeling tool allowing for ... methods and techniques of software design.

  13. Compact MOSFET models for VLSI design

    CERN Document Server

    Bhattacharyya, A B

    2009-01-01

    Practicing designers, students, and educators in the semiconductor field face an ever expanding portfolio of MOSFET models. In Compact MOSFET Models for VLSI Design , A.B. Bhattacharyya presents a unified perspective on the topic, allowing the practitioner to view and interpret device phenomena concurrently using different modeling strategies. Readers will learn to link device physics with model parameters, helping to close the gap between device understanding and its use for optimal circuit performance. Bhattacharyya also lays bare the core physical concepts that will drive the future of VLSI.

  14. Micromechatronics modeling, analysis, and design with Matlab

    CERN Document Server

    Giurgiutiu, Victor

    2009-01-01

    Focusing on recent developments in engineering science, enabling hardware, advanced technologies, and software, Micromechatronics: Modeling, Analysis, and Design with MATLAB®, Second Edition provides clear, comprehensive coverage of mechatronic and electromechanical systems. It applies cornerstone fundamentals to the design of electromechanical systems, covers emerging software and hardware, introduces the rigorous theory, examines the design of high-performance systems, and helps develop problem-solving skills. Along with more streamlined material, this edition adds many new sections to exist

  15. Optimal designs for linear mixture models

    NARCIS (Netherlands)

    Mendieta, E.J.; Linssen, H.N.; Doornbos, R.

    1975-01-01

    In a recent paper Snee and Marquardt [8] considered designs for linear mixture models, where the components are subject to individual lower and/or upper bounds. When the number of components is large their algorithm XVERT yields designs far too extensive for practical purposes. The purpose of this

  16. Optimal designs for linear mixture models

    NARCIS (Netherlands)

    Mendieta, E.J.; Linssen, H.N.; Doornbos, R.

    1975-01-01

    In a recent paper Snee and Marquardt (1974) considered designs for linear mixture models, where the components are subject to individual lower and/or upper bounds. When the number of components is large their algorithm XVERT yields designs far too extensive for practical purposes. The purpose of

  17. Designing Customer Relationship Management Model in Hospital

    OpenAIRE

    Mohammad Abbaszadeh; Roohollah Askari; Morad Alizadeh; Mohammad Amin Bahrami

    2017-01-01

    Background: Customer relationship management is a modern marketing concept which is also considered as a successful business strategy. The present study aimed to design a customer relationship management model in the hospital. Methods: The study is an applied research performed in 2 phases of 1) texts investigation and 2) the experts' opinions to achieve consensus. Data were analyzed using SPSS 18 software along with descriptive statistics. Results: The designed model included areas of ...

  18. Research on an innovative design model

    Science.gov (United States)

    Fu, Y.; Fang, H.

    2018-03-01

    The design methods of furniture are different from east to west; it has been the hotspot of the scholars. However, in terms of the theory of modern design innovation, neither the early creation theory, the modern design theory, nor the widely applied TRIZ theory can fully fit the modern furniture design innovation, so it is urgent to study the modern furniture design theory. This paper is based on the idea of TRIZ theory, using lots of literatures as data, and uses the method of statistical stratification to analyze and sort out the research of modern sitting equipment, and finally put forward the modern furniture design model, which provides new ideas and perspectives for the modern design of Chinese furniture.

  19. Modelling the Maillard reaction during the cooking of a model cheese.

    Science.gov (United States)

    Bertrand, Emmanuel; Meyer, Xuân-Mi; Machado-Maturana, Elizabeth; Berdagué, Jean-Louis; Kondjoyan, Alain

    2015-10-01

    During processing and storage of industrial processed cheese, odorous compounds are formed. Some of them are potentially unwanted for the flavour of the product. To reduce the appearance of these compounds, a methodological approach was employed. It consists of: (i) the identification of the key compounds or precursors responsible for the off-flavour observed, (ii) the monitoring of these markers during the heat treatments applied to the cheese medium, (iii) the establishment of an observable reaction scheme adapted from a literature survey to the compounds identified in the heated cheese medium (iv) the multi-responses stoichiokinetic modelling of these reaction markers. Systematic two-dimensional gas chromatography time-of-flight mass spectrometry was used for the semi-quantitation of trace compounds. Precursors were quantitated by high-performance liquid chromatography. The experimental data obtained were fitted to the model with 14 elementary linked reactions forming a multi-response observable reaction scheme. Copyright © 2015 Elsevier Ltd. All rights reserved.

  20. Design and synthesis of fused polycycles via Diels-Alder reaction and ring-rearrangement metathesis as key steps.

    Science.gov (United States)

    Kotha, Sambasivarao; Ravikumar, Ongolu

    2015-01-01

    Atom efficient processes such as the Diels-Alder reaction (DA) and the ring-rearrangement metathesis (RRM) have been used to design new polycycles. In this regard, ruthenium alkylidene catalysts are effective in realizing the RRM of bis-norbornene derivatives prepared by DA reaction and Grignard addition. Here, fused polycycles are assembled which are difficult to produce by conventional synthetic routes.

  1. HYDROBIOGEOCHEM: A coupled model of HYDROlogic transport and mixed BIOGEOCHEMical kinetic/equilibrium reactions in saturated-unsaturated media

    Energy Technology Data Exchange (ETDEWEB)

    Yeh, G.T.; Salvage, K.M. [Pennsylvania State Univ., University Park, PA (United States). Dept. of Civil and Environmental Engineering; Gwo, J.P. [Oak Ridge National Lab., TN (United States); Zachara, J.M.; Szecsody, J.E. [Pacific Northwest National Lab., Richland, WA (United States)

    1998-07-01

    The computer program HYDROBIOGEOCHEM is a coupled model of HYDROlogic transport and BIOGEOCHEMical kinetic and/or equilibrium reactions in saturated/unsaturated media. HYDROBIOGEOCHEM iteratively solves the two-dimensional transport equations and the ordinary differential and algebraic equations of mixed biogeochemical reactions. The transport equations are solved for all aqueous chemical components and kinetically controlled aqueous species. HYDROBIOGEOCHEM is designed for generic application to reactive transport problems affected by both microbiological and geochemical reactions in subsurface media. Input to the program includes the geometry of the system, the spatial distribution of finite elements and nodes, the properties of the media, the potential chemical and microbial reactions, and the initial and boundary conditions. Output includes the spatial distribution of chemical and microbial concentrations as a function of time and space, and the chemical speciation at user-specified nodes.

  2. Design Developing of IC- Model Using VHDL

    International Nuclear Information System (INIS)

    Inzar-Anas

    2005-01-01

    In present, the electronic design required to become simple, small and flexible. The physical dimension of IC and number of pin can be significantly reduced while the flexibility and compatibility of IC was not change. Implementation of VHDL(VHSIC Hardware Description Language) seem as a great progress in the design of digital circuit. By using this language designing of model can be more simple, flexible and efficient. This paper was purposed to introduce VHDL and its features. Sample in modeling to illustrate the advantage of VHDL will also be described. (author)

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

    International Nuclear Information System (INIS)

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

    1999-01-01

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

  4. Evolution of the Maillard Reaction in Glutamine or Arginine-Dextrinomaltose Model Systems

    Directory of Open Access Journals (Sweden)

    Silvia Pastoriza

    2016-12-01

    Full Text Available Enteral formulas are foods designed for medical uses to feed patients who are unable to eat normally. They are prepared by mixing proteins, amino acids, carbohydrates and fats and submitted to sterilization. During thermal treatment, the Maillard reaction takes place through the reaction of animo acids with reducing sugars. Thus, although glutamine and arginine are usually added to improve the nutritional value of enteral formulas, their final concentration may vary. Thus, in the present paper the early, intermediate, and advanced states of the Maillard reaction were studied in model systems by measuring loss of free amino acids through the decrease of fluorescence intensity with o-phtaldialdehyde (OPA, 5-Hydroximethylfurfural (HMF, furfural, glucosylisomaltol, fluorescence, and absorbance at 420 nm. The systems were prepared by mixing glutamine or arginine with dextrinomaltose (similar ingredients to those used in special enteral formula, and heated at 100 °C, 120 °C and 140 °C for 0 to 30 min. The recorded changes in the concentration of furanic compounds was only useful for longer heating times of high temperatures, while absorbance and fluorescence measurements were useful in all the assayed conditions. In addition, easiness and sensitivity of absorbance and fluorescence make them useful techniques that could be implemented as indicators for monitoring the manufacture of special enteral formulas. Glucosylisomaltol is a useful indicator to monitor the manufacture of glutamine-enriched enteral formulas.

  5. Evolution of the Maillard Reaction in Glutamine or Arginine-Dextrinomaltose Model Systems.

    Science.gov (United States)

    Pastoriza, Silvia; Rufián-Henares, José Ángel; García-Villanova, Belén; Guerra-Hernández, Eduardo

    2016-12-07

    Enteral formulas are foods designed for medical uses to feed patients who are unable to eat normally. They are prepared by mixing proteins, amino acids, carbohydrates and fats and submitted to sterilization. During thermal treatment, the Maillard reaction takes place through the reaction of animo acids with reducing sugars. Thus, although glutamine and arginine are usually added to improve the nutritional value of enteral formulas, their final concentration may vary. Thus, in the present paper the early, intermediate, and advanced states of the Maillard reaction were studied in model systems by measuring loss of free amino acids through the decrease of fluorescence intensity with o -phtaldialdehyde (OPA), 5-Hydroximethylfurfural (HMF), furfural, glucosylisomaltol, fluorescence, and absorbance at 420 nm. The systems were prepared by mixing glutamine or arginine with dextrinomaltose (similar ingredients to those used in special enteral formula), and heated at 100 °C, 120 °C and 140 °C for 0 to 30 min. The recorded changes in the concentration of furanic compounds was only useful for longer heating times of high temperatures, while absorbance and fluorescence measurements were useful in all the assayed conditions. In addition, easiness and sensitivity of absorbance and fluorescence make them useful techniques that could be implemented as indicators for monitoring the manufacture of special enteral formulas. Glucosylisomaltol is a useful indicator to monitor the manufacture of glutamine-enriched enteral formulas.

  6. Study of n-Butyl Acrylate Self-Initiation Reaction Experimentally and via Macroscopic Mechanistic Modeling

    Directory of Open Access Journals (Sweden)

    Ahmad Arabi Shamsabadi

    2016-04-01

    Full Text Available This paper presents an experimental study of the self-initiation reaction of n-butyl acrylate (n-BA in free-radical polymerization. For the first time, the frequency factor and activation energy of the monomer self-initiation reaction are estimated from measurements of n-BA conversion in free-radical homo-polymerization initiated only by the monomer. The estimation was carried out using a macroscopic mechanistic mathematical model of the reactor. In addition to already-known reactions that contribute to the polymerization, the model considers a n-BA self-initiation reaction mechanism that is based on our previous electronic-level first-principles theoretical study of the self-initiation reaction. Reaction rate equations are derived using the method of moments. The reaction-rate parameter estimates obtained from conversion measurements agree well with estimates obtained via our purely-theoretical quantum chemical calculations.

  7. The models that made job design

    NARCIS (Netherlands)

    Daniels, K.; Le Blanc, P.M.; Davis, M.; Peeters, M.; Jonge, de J.; Taris, T.

    2014-01-01

    It is the purpose of this chapter to describe and evaluate five of the most significant approaches to job design that have laid the foundation for contemporary work psychology: the Job Characteristics Model (JCM; Hackman & Oldham, 1976, Section 3.2), the Demand–Control–Support Model (DCSM; Karasek &

  8. Dual Value Creation and Business Model Design

    DEFF Research Database (Denmark)

    Turcan, Romeo V.

    This ethnographic research explores the process of business model design in the context of an NGO internationalizing to an emerging market. It contributes to the business model literature by investigating how this NGO - targeting multiple key stakeholders - was experimenting (1) with value...

  9. Consistent Stochastic Modelling of Meteocean Design Parameters

    DEFF Research Database (Denmark)

    Sørensen, John Dalsgaard; Sterndorff, M. J.

    2000-01-01

    Consistent stochastic models of metocean design parameters and their directional dependencies are essential for reliability assessment of offshore structures. In this paper a stochastic model for the annual maximum values of the significant wave height, and the associated wind velocity, current...

  10. Modeling OPC complexity for design for manufacturability

    Science.gov (United States)

    Gupta, Puneet; Kahng, Andrew B.; Muddu, Swamy; Nakagawa, Sam; Park, Chul-Hong

    2005-11-01

    Increasing design complexity in sub-90nm designs results in increased mask complexity and cost. Resolution enhancement techniques (RET) such as assist feature addition, phase shifting (attenuated PSM) and aggressive optical proximity correction (OPC) help in preserving feature fidelity in silicon but increase mask complexity and cost. Data volume increase with rise in mask complexity is becoming prohibitive for manufacturing. Mask cost is determined by mask write time and mask inspection time, which are directly related to the complexity of features printed on the mask. Aggressive RET increase complexity by adding assist features and by modifying existing features. Passing design intent to OPC has been identified as a solution for reducing mask complexity and cost in several recent works. The goal of design-aware OPC is to relax OPC tolerances of layout features to minimize mask cost, without sacrificing parametric yield. To convey optimal OPC tolerances for manufacturing, design optimization should drive OPC tolerance optimization using models of mask cost for devices and wires. Design optimization should be aware of impact of OPC correction levels on mask cost and performance of the design. This work introduces mask cost characterization (MCC) that quantifies OPC complexity, measured in terms of fracture count of the mask, for different OPC tolerances. MCC with different OPC tolerances is a critical step in linking design and manufacturing. In this paper, we present a MCC methodology that provides models of fracture count of standard cells and wire patterns for use in design optimization. MCC cannot be performed by designers as they do not have access to foundry OPC recipes and RET tools. To build a fracture count model, we perform OPC and fracturing on a limited set of standard cells and wire configurations with all tolerance combinations. Separately, we identify the characteristics of the layout that impact fracture count. Based on the fracture count (FC) data

  11. The reaction of slag in cement, theory and computer modelling

    NARCIS (Netherlands)

    Chen, Wei; Brouwers, H.J.H.; Fischer, H.B

    2006-01-01

    For a better understanding of the performance of slag in concrete, evaluating the feasibility of using one certain type of slag and possible improvement of its use in practice, fundamental knowledge about its reaction and interaction with other constituents is important. While the researches on

  12. Simulation and Statistical Inference of Stochastic Reaction Networks with Applications to Epidemic Models

    KAUST Repository

    Moraes, Alvaro

    2015-01-01

    Epidemics have shaped, sometimes more than wars and natural disasters, demo- graphic aspects of human populations around the world, their health habits and their economies. Ebola and the Middle East Respiratory Syndrome (MERS) are clear and current examples of potential hazards at planetary scale. During the spread of an epidemic disease, there are phenomena, like the sudden extinction of the epidemic, that can not be captured by deterministic models. As a consequence, stochastic models have been proposed during the last decades. A typical forward problem in the stochastic setting could be the approximation of the expected number of infected individuals found in one month from now. On the other hand, a typical inverse problem could be, given a discretely observed set of epidemiological data, infer the transmission rate of the epidemic or its basic reproduction number. Markovian epidemic models are stochastic models belonging to a wide class of pure jump processes known as Stochastic Reaction Networks (SRNs), that are intended to describe the time evolution of interacting particle systems where one particle interacts with the others through a finite set of reaction channels. SRNs have been mainly developed to model biochemical reactions but they also have applications in neural networks, virus kinetics, and dynamics of social networks, among others. 4 This PhD thesis is focused on novel fast simulation algorithms and statistical inference methods for SRNs. Our novel Multi-level Monte Carlo (MLMC) hybrid simulation algorithms provide accurate estimates of expected values of a given observable of SRNs at a prescribed final time. They are designed to control the global approximation error up to a user-selected accuracy and up to a certain confidence level, and with near optimal computational work. We also present novel dual-weighted residual expansions for fast estimation of weak and strong errors arising from the MLMC methodology. Regarding the statistical inference

  13. Detection of Adverse Reaction to Drugs in Elderly Patients through Predictive Modeling

    Directory of Open Access Journals (Sweden)

    Rafael San-Miguel Carrasco

    2016-03-01

    Full Text Available Geriatrics Medicine constitutes a clinical research field in which data analytics, particularly predictive modeling, can deliver compelling, reliable and long-lasting benefits, as well as non-intuitive clinical insights and net new knowledge. The research work described in this paper leverages predictive modeling to uncover new insights related to adverse reaction to drugs in elderly patients. The differentiation factor that sets this research exercise apart from traditional clinical research is the fact that it was not designed by formulating a particular hypothesis to be validated. Instead, it was data-centric, with data being mined to discover relationships or correlations among variables. Regression techniques were systematically applied to data through multiple iterations and under different configurations. The obtained results after the process was completed are explained and discussed next.

  14. Network Design Models for Container Shipping

    DEFF Research Database (Denmark)

    Reinhardt, Line Blander; Kallehauge, Brian; Nielsen, Anders Nørrelund

    This paper presents a study of the network design problem in container shipping. The paper combines the network design and fleet assignment problem into a mixed integer linear programming model minimizing the overall cost. The major contributions of this paper is that the time of a vessel route...... is included in the calculation of the capacity and that a inhomogeneous fleet is modeled. The model also includes the cost of transshipment which is one of the major cost for the shipping companies. The concept of pseudo simple routes is introduced to expand the set of feasible routes. The linearization...

  15. Modeling Adaptive Behavior for Systems Design

    DEFF Research Database (Denmark)

    Rasmussen, Jens

    1994-01-01

    Field studies in modern work systems and analysis of recent major accidents have pointed to a need for better models of the adaptive behavior of individuals and organizations operating in a dynamic and highly competitive environment. The paper presents a discussion of some key characteristics.......) The basic difference between the models of system functions used in engineering and design and those evolving from basic research within the various academic disciplines and finally 3.) The models and methods required for closed-loop, feedback system design....

  16. Optical design of a reaction chamber for weakly absorbed light. II. Parallel mirrors, multitravel

    International Nuclear Information System (INIS)

    Devaney, J.J.; Finch, F.T.

    1975-06-01

    This report outlines the possibilities to be found using one or more diffraction-limited high-quality light beams to activate a weakly absorbing gas in a regime where the diffraction spread can be controlled by converging optical devices to within a ratio of √2 of the minimum at the beam waist (corresponding lengths between converging elements are within twice the Rayleigh range). Our designs use plane or cylindrical parallel mirrors down which a light beam is repeatedly reflected. In the first design variation, the beam is re-reflected up the parallel mirrors to the entrance aperture where it can be returned repeatedly for a number of multiply reflecting ''travels'' up and down the parallel mirror reaction chamber. In the second variation, the return of the beam after each multiply reflecting ''travel'' down the chamber is external to the chamber and is achieved by two mirror reflections. For diffraction control the return mirrors can be made converging. For multiple laser excitation, any of the external return mirrors can be replaced by a laser. The advantage of these designs is a high degree of uniformity of chamber illumination with a reasonably high number of passes. Drawbacks of the designs are the large space needed for beam return (many tens of meters for some parameters) and (common to all high optical quality chambers) the figuring and reflectivity demands on the mirrors. (U.S.)

  17. Verilog HDL digital design and modeling

    CERN Document Server

    Cavanagh, Joseph

    2007-01-01

    PREFACE INTRODUCTION History of HDL Verilog HDL IEEE Standard Features Assertion Levels OVERVIEW Design Methodologies Modulo-16 Synchronous Counter Four-Bit Ripple Adder Modules and Ports Designing a Test Bench for Simulation Construct Definitions Introduction to Dataflow Modeling Two-Input Exclusive-OR Gate Four 2-Input AND Gates With Delay Introduction to Behavioral Modeling Three-Input OR Gate Four-Bit Adder Modulo-16 Synchronous Counter Introduction to Structural Modeling Sum-of-Products Implementation Full Adder Four-Bit Ripple Adder Introduction to Mixed-Design Modeling Full Adder Problems LANGUAGE ELEMENTS Comments Identifiers Keywords Bidirectional Gates Charge Storage Strengths CMOS Gates Combinational Logic Gates Continuous Assignment Data Types Module Declaration MOS Switches Multiple-Way Branching Named Ev...

  18. Design and Operationalization of Technological Business Models

    Directory of Open Access Journals (Sweden)

    Adam Jabłoński

    2015-01-01

    Full Text Available The mechanisms of the network paradigm increasingly affecting the operation of companies form a new dimension of strategic management today. This applies also to the look at the design and operationalization of business models. Business models that become a source of competitive advantage in the market should have such a configuration that will provide the company with the capability to develop and grow in value. Innovation in particular determines this capability, which is the basis for the ability to create technologically new products and services. An interesting issue, not fully examined yet, is defining the principles of the design and operationalization of such business models in which technology determines their efficiency and effectiveness. These models may be technological business models. The aim of this paper is to discuss the important areas related to the design and operationalization of technological business models in the network environment and to present conclusions that are the basis for further research in this area. The author argues that in today’s, increasingly virtual reality effective and efficient tools for generating new value proposition for customers is the skillful design and use of technological business models developed by companies’ participation in the network environment. It is materialized in the form of achieving superior business results by the company.

  19. Design Concept Evaluation Using System Throughput Model

    International Nuclear Information System (INIS)

    Sequeira, G.; Nutt, W. M.

    2004-01-01

    The U.S. Department of Energy (DOE) Office of Civilian Radioactive Waste Management (OCRWM) is currently developing the technical bases to support the submittal of a license application for construction of a geologic repository at Yucca Mountain, Nevada to the U.S. Nuclear Regulatory Commission. The Office of Repository Development (ORD) is responsible for developing the design of the proposed repository surface facilities for the handling of spent nuclear fuel and high level nuclear waste. Preliminary design activities are underway to sufficiently develop the repository surface facilities design for inclusion in the license application. The design continues to evolve to meet mission needs and to satisfy both regulatory and program requirements. A system engineering approach is being used in the design process since the proposed repository facilities are dynamically linked by a series of sub-systems and complex operations. In addition, the proposed repository facility is a major system element of the overall waste management process being developed by the OCRWM. Such an approach includes iterative probabilistic dynamic simulation as an integral part of the design evolution process. A dynamic simulation tool helps to determine if: (1) the mission and design requirements are complete, robust, and well integrated; (2) the design solutions under development meet the design requirements and mission goals; (3) opportunities exist where the system can be improved and/or optimized; and (4) proposed changes to the mission, and design requirements have a positive or negative impact on overall system performance and if design changes may be necessary to satisfy these changes. This paper will discuss the type of simulation employed to model the waste handling operations. It will then discuss the process being used to develop the Yucca Mountain surface facilities model. The latest simulation model and the results of the simulation and how the data were used in the design

  20. Geometric modeling for computer aided design

    Science.gov (United States)

    Schwing, James L.; Olariu, Stephen

    1995-01-01

    The primary goal of this grant has been the design and implementation of software to be used in the conceptual design of aerospace vehicles particularly focused on the elements of geometric design, graphical user interfaces, and the interaction of the multitude of software typically used in this engineering environment. This has resulted in the development of several analysis packages and design studies. These include two major software systems currently used in the conceptual level design of aerospace vehicles. These tools are SMART, the Solid Modeling Aerospace Research Tool, and EASIE, the Environment for Software Integration and Execution. Additional software tools were designed and implemented to address the needs of the engineer working in the conceptual design environment. SMART provides conceptual designers with a rapid prototyping capability and several engineering analysis capabilities. In addition, SMART has a carefully engineered user interface that makes it easy to learn and use. Finally, a number of specialty characteristics have been built into SMART which allow it to be used efficiently as a front end geometry processor for other analysis packages. EASIE provides a set of interactive utilities that simplify the task of building and executing computer aided design systems consisting of diverse, stand-alone, analysis codes. Resulting in a streamlining of the exchange of data between programs reducing errors and improving the efficiency. EASIE provides both a methodology and a collection of software tools to ease the task of coordinating engineering design and analysis codes.

  1. Propagation of neutron-reaction uncertainties through multi-physics models of novel LWR's

    Directory of Open Access Journals (Sweden)

    Hernandez-Solis Augusto

    2017-01-01

    Full Text Available The novel design of the renewable boiling water reactor (RBWR allows a breeding ratio greater than unity and thus, it aims at providing for a self-sustained fuel cycle. The neutron reactions that compose the different microscopic cross-sections and angular distributions are uncertain, so when they are employed in the determination of the spatial distribution of the neutron flux in a nuclear reactor, a methodology should be employed to account for these associated uncertainties. In this work, the Total Monte Carlo (TMC method is used to propagate the different neutron-reactions (as well as angular distributions covariances that are part of the TENDL-2014 nuclear data (ND library. The main objective is to propagate them through coupled neutronic and thermal-hydraulic models in order to assess the uncertainty of important safety parameters related to multi-physics, such as peak cladding temperature along the axial direction of an RBWR fuel assembly. The objective of this study is to quantify the impact that ND covariances of important nuclides such as U-235, U-238, Pu-239 and the thermal scattering of hydrogen in H2O have in the deterministic safety analysis of novel nuclear reactors designs.

  2. Quantitative modeling of the reaction/diffusion kinetics of two-chemistry photopolymers

    Science.gov (United States)

    Kowalski, Benjamin Andrew

    Optically driven diffusion in photopolymers is an appealing material platform for a broad range of applications, in which the recorded refractive index patterns serve either as images (e.g. data storage, display holography) or as optical elements (e.g. custom GRIN components, integrated optical devices). A quantitative understanding of the reaction/diffusion kinetics is difficult to obtain directly, but is nevertheless necessary in order to fully exploit the wide array of design freedoms in these materials. A general strategy for characterizing these kinetics is proposed, in which key processes are decoupled and independently measured. This strategy enables prediction of a material's potential refractive index change, solely on the basis of its chemical components. The degree to which a material does not reach this potential reveals the fraction of monomer that has participated in unwanted reactions, reducing spatial resolution and dynamic range. This approach is demonstrated for a model material similar to commercial media, achieving quantitative predictions of index response over three orders of exposure dose (~1 to ~103 mJ cm-2) and three orders of feature size (0.35 to 500 microns). The resulting insights enable guided, rational design of new material formulations with demonstrated performance improvement.

  3. Design and Integration for Biodiesel Production from Vegetable Oil via Transesterification Reaction

    Directory of Open Access Journals (Sweden)

    F Abbaspour Aghdam

    2018-03-01

    Full Text Available Introduction Biodiesel is Fatty Acid Methyl Esters (FAME which is used as a renewable fuel in diesel engines. Extraction of lipid from various flora sources, including Sunflower, Palm, Canola or animal oils, with a Trans-Esterification reaction between alcohol and Triglyceride (TG, leads to production of Biodiesel and Glycerin. The production cost of biodiesel is so important that is now considered as the greatest obstacle during scale-up process. In this research, a model-type of biodiesel production unit (using vegetable oil source, was designed by Aspen HYSYS V7.2 software, then a great deal of the attempt was employed to optimize the overall yield against the processing parameters including: mass and energy consumption load, as well as some technical discussion regarding associated apparatuses. Materials and Methods Process Design The simulation was carried out using Aspen HYSYS V7.2 employing Triolein (as TG, Oleic acid (as Free Fatty Acid (FFA, and Oleat as biodiesel. Avoiding side-stream reactions as well as trans-esterification, the FFA content was taken to a mere 0.05% (%mass. Feed stream was considered as product of NaOH-catalyzed bi-reactor system operating at 60˚C and 1 atm with the overall conversion of 70% using two series reactors. The ratio of TG to Alcohol is 1:3, however, owing to establish an appropriate reactor performance; this ratio was applied as 1:6 practically. The design was mainly intended to produce 480 m3d-1 biodiesel with mass concentration of 99.65%. Methanol was used in this investigation due to low cost, accessibility and handling considerations. NRTL was taken as the Equation of State (EOS for the process and should be used PRSV equation in the decanter. Thermal Integration Energy consumption was taken into account as basis of optimization in this study. Table 2 demonstrates the thermal characteristics of all streams consist of source and down-streams, while outlet stream like glycerol streams were neglected to

  4. Heavy ion fusion reactions: comparison among different models

    Energy Technology Data Exchange (ETDEWEB)

    Canto, L F; Carlson, B V; Hussein, M S

    1988-03-01

    A comparison among different ion fusion models is presented. In particular, the multistep aspects of the recently proposed Dinucleus Doorway Model are made explicit and the model is confronted with other compound nucleus limitation models. It is suggested that the latter models provide effective one-step descriptions of heavy ion fusion.

  5. Modelling and control design for SHARON/Anammox reactor sequence

    DEFF Research Database (Denmark)

    Valverde Perez, Borja; Mauricio Iglesias, Miguel; Sin, Gürkan

    2012-01-01

    metabolism against fast chemical reaction and mass transfer. Likewise, the analysis of the dynamics contributed to establish qualitatively the requirements for control of the reactors, both for regulation and for optimal operation. Work in progress on quantitatively analysing different control structure......With the perspective of investigating a suitable control design for autotrophic nitrogen removal, this work presents a complete model of the SHARON/Anammox reactor sequence. The dynamics of the reactor were explored pointing out the different scales of the rates in the system: slow microbial...

  6. Model for competitive binary and ternary ion-molecule reactions

    International Nuclear Information System (INIS)

    Herbst, E.

    1985-01-01

    A mechanism by which competitive binary and ternary ion-molecule reactions can occur is proposed. Calculations are undertaken for the specific system CH3(+) + NH3 + He which has been studied in the laboratory by Smith and Adams (1978), and the potential surface of which has been studied theoretically by Nobes and Radom (1983). It is shown that a potential-energy barrier in the exit channel prevents the rapid dissociation of collision complexes with large amounts of angular momentum and thereby allows collisional stabilization of the complexes. The calculated ternary-reaction rate coefficient is in good agreement with the experimental value, but a plot of the effective two-body rate coefficient of the ternary channel vs helium density does not quite show the observed saturation. 21 references

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

    Science.gov (United States)

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

    2018-03-01

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

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

    Science.gov (United States)

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

    2018-06-01

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

  9. Delineating pMDI model reactions with loblolly pine via solution-state NMR spectroscopy. Part 1, Catalyzed reactions with wood models and wood polymers

    Science.gov (United States)

    Daniel J. Yelle; John Ralph; Charles R. Frihart

    2011-01-01

    To better understand adhesive interactions with wood, reactions between model compounds of wood and a model compound of polymeric methylene diphenyl diisocyanate (pMDI) were characterized by solution-state NMR spectroscopy. For comparison, finely ground loblolly pine sapwood, milled-wood lignin and holocellulose from the same wood were isolated and derivatized with...

  10. Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions.

    Science.gov (United States)

    Himo, Fahmi

    2017-05-24

    The quantum chemical cluster approach is a powerful method for investigating enzymatic reactions. Over the past two decades, a large number of highly diverse systems have been studied and a great wealth of mechanistic insight has been developed using this technique. This Perspective reviews the current status of the methodology. The latest technical developments are highlighted, and challenges are discussed. Some recent applications are presented to illustrate the capabilities and progress of this approach, and likely future directions are outlined.

  11. Modeling of Chemical Reactions in Afterburning for the Reduction of N2O

    DEFF Research Database (Denmark)

    Gustavsson, Lennart; Glarborg, Peter; Leckner, Bo

    1996-01-01

    Full scale tests in a 12 MW fluidized bed combustor on reduction of N2O by secondary fuel injection are analyzed in terms a model that involves a detailed reaction mechanism for the gas phase chemistry as well as a description of gas-solid reactions.......Full scale tests in a 12 MW fluidized bed combustor on reduction of N2O by secondary fuel injection are analyzed in terms a model that involves a detailed reaction mechanism for the gas phase chemistry as well as a description of gas-solid reactions....

  12. Designing healthy communities: Testing the walkability model

    OpenAIRE

    Zuniga-Teran, Adriana; Orr, Barron; Gimblett, Randy; Chalfoun, Nader; Marsh, Stuart; Guertin, David; Going, Scott

    2017-01-01

    Research from multiple domains has provided insights into how neighborhood design can be improved to have a more favorable effect on physical activity, a concept known as walkability. The relevant research findings/hypotheses have been integrated into a Walkability Framework, which organizes the design elements into nine walkability categories. The purpose of this study was to test whether this conceptual framework can be used as a model to measure the interactions between the built environme...

  13. Cold-cap reactions in vitrification of nuclear waste glass: experiments and modeling

    International Nuclear Information System (INIS)

    Chun, Jaehun; Pierce, David A.; Pokorny, Richard; Hrma, Pavel R.

    2013-01-01

    Cold-cap reactions are multiple overlapping reactions that occur in the waste-glass melter during the vitrification process when the melter feed is being converted to molten glass. In this study, we used differential scanning calorimetry (DSC) to investigate cold-cap reactions in a high-alumina high-level waste melter feed. To separate the reaction heat from both sensible heat and experimental instability, we employed the run/rerun method, which enabled us to define the degree of conversion based on the reaction heat and to estimate the heat capacity of the reacting feed. Assuming that the reactions are nearly independent and can be approximated by the nth order kinetics, we obtained the kinetic parameters using the Kissinger method combined with least squares analysis. The resulting mathematical simulation of the cold-cap reactions provides a key element for the development of an advanced cold-cap model

  14. Modeling the mechanism of glycosylation reactions between ethanol, 1,2-ethanediol and methoxymethanol.

    Science.gov (United States)

    Azofra, Luis Miguel; Alkorta, Ibon; Toro-Labbé, Alejandro; Elguero, José

    2013-09-07

    The mechanism of the S(N)2 model glycosylation reaction between ethanol, 1,2-ethanediol and methoxymethanol has been studied theoretically at the B3LYP/6-311+G(d,p) computational level. Three different types of reactions have been explored: (i) the exchange of hydroxyl groups between these model systems; (ii) the basic catalysis reactions by combination of the substrates as glycosyl donors (neutral species) and acceptors (enolate species); and (iii) the effect on the reaction profile of an explicit H2O molecule in the reactions considered in (ii). The reaction force, the electronic chemical potential and the reaction electronic flux have been characterized for the reaction path in each case. Energy calculations show that methoxymethanol is the worst glycosyl donor model among the ones studied here, while 1,2-ethanediol is the best, having the lowest activation barrier of 74.7 kJ mol(-1) for the reaction between this one and the ethanolate as the glycosyl acceptor model. In general, the presence of direct interactions between the atoms involved in the penta-coordinated TS increases the activation energies of the processes.

  15. Set-base dynamical parameter estimation and model invalidation for biochemical reaction networks.

    Science.gov (United States)

    Rumschinski, Philipp; Borchers, Steffen; Bosio, Sandro; Weismantel, Robert; Findeisen, Rolf

    2010-05-25

    Mathematical modeling and analysis have become, for the study of biological and cellular processes, an important complement to experimental research. However, the structural and quantitative knowledge available for such processes is frequently limited, and measurements are often subject to inherent and possibly large uncertainties. This results in competing model hypotheses, whose kinetic parameters may not be experimentally determinable. Discriminating among these alternatives and estimating their kinetic parameters is crucial to improve the understanding of the considered process, and to benefit from the analytical tools at hand. In this work we present a set-based framework that allows to discriminate between competing model hypotheses and to provide guaranteed outer estimates on the model parameters that are consistent with the (possibly sparse and uncertain) experimental measurements. This is obtained by means of exact proofs of model invalidity that exploit the polynomial/rational structure of biochemical reaction networks, and by making use of an efficient strategy to balance solution accuracy and computational effort. The practicability of our approach is illustrated with two case studies. The first study shows that our approach allows to conclusively rule out wrong model hypotheses. The second study focuses on parameter estimation, and shows that the proposed method allows to evaluate the global influence of measurement sparsity, uncertainty, and prior knowledge on the parameter estimates. This can help in designing further experiments leading to improved parameter estimates.

  16. Random incidence absorption coefficients of porous absorbers based on local and extended reaction models

    DEFF Research Database (Denmark)

    Jeong, Cheol-Ho

    2011-01-01

    resistivity and the absorber thickness on the difference between the two surface reaction models are examined and discussed. For a porous absorber backed by a rigid surface, the local reaction models give errors of less than 10% if the thickness exceeds 120 mm for a flow resistivity of 5000 Nm-4s. As the flow...... incidence acoustical characteristics of typical building elements made of porous materials assuming extended and local reaction. For each surface reaction, five well-established wave propagation models, the Delany-Bazley, Miki, Beranek, Allard-Champoux, and Biot model, are employed. Effects of the flow...... resistivity doubles, a decrease in the required thickness by 25 mm is observed to achieve the same amount of error. For an absorber backed by an air gap, the thickness ratio between the material and air cavity is important. If the absorber thickness is approximately 40% of the cavity depth, the local reaction...

  17. Pickering interfacial catalysis for biphasic systems: from emulsion design to green reactions.

    Science.gov (United States)

    Pera-Titus, Marc; Leclercq, Loïc; Clacens, Jean-Marc; De Campo, Floryan; Nardello-Rataj, Véronique

    2015-02-09

    Pickering emulsions are surfactant-free dispersions of two immiscible fluids that are kinetically stabilized by colloidal particles. For ecological reasons, these systems have undergone a resurgence of interest to mitigate the use of synthetic surfactants and solvents. Moreover, the use of colloidal particles as stabilizers provides emulsions with original properties compared to surfactant-stabilized emulsions, microemulsions, and micellar systems. Despite these specific advantages, the application of Pickering emulsions to catalysis has been rarely explored. This Minireview describes very recent examples of hybrid and composite amphiphilic materials for the design of interfacial catalysts in Pickering emulsions with special emphasis on their assets and challenges for industrially relevant biphasic reactions in fine chemistry, biofuel upgrading, and depollution. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Conceptual design interpretations, mindset and models

    CERN Document Server

    Andreasen, Mogens Myrup; Cash, Philip

    2015-01-01

    Maximising reader insights into the theory, models, methods and fundamental reasoning of design, this book addresses design activities in industrial settings, as well as the actors involved. This approach offers readers a new understanding of design activities and related functions, properties and dispositions. Presenting a ‘design mindset’ that seeks to empower students, researchers, and practitioners alike, it features a strong focus on how designers create new concepts to be developed into products, and how they generate new business and satisfy human needs.   Employing a multi-faceted perspective, the book supplies the reader with a comprehensive worldview of design in the form of a proposed model that will empower their activities as student, researcher or practitioner. We draw the reader into the core role of design conceptualisation for society, for the development of industry, for users and buyers of products, and for citizens in relation to public systems. The book also features original con...

  19. Design of reconfigurable antennas using graph models

    CERN Document Server

    Costantine, Joseph; Christodoulou, Christos G; Christodoulou, Christos G

    2013-01-01

    This lecture discusses the use of graph models to represent reconfigurable antennas. The rise of antennas that adapt to their environment and change their operation based on the user's request hasn't been met with clear design guidelines. There is a need to propose some rules for the optimization of any reconfigurable antenna design and performance. Since reconfigurable antennas are seen as a collection of self-organizing parts, graph models can be introduced to relate each possible topology to a corresponding electromagnetic performance in terms of achieving a characteristic frequency of oper

  20. Design, modeling and testing of data converters

    CERN Document Server

    Kiaei, Sayfe; Xu, Fang

    2014-01-01

    This book presents the a scientific discussion of the state-of-the-art techniques and designs for modeling, testing and for the performance analysis of data converters. The focus is put on sustainable data conversion. Sustainability has become a public issue that industries and users can not ignore. Devising environmentally friendly solutions for data conversion designing, modeling and testing is nowadays a requirement that researchers and practitioners must consider in their activities. This book presents the outcome of the IWADC workshop 2011, held in Orvieto, Italy.

  1. Model based design of biochemical micro-reactors

    Directory of Open Access Journals (Sweden)

    Tobias eElbinger

    2016-02-01

    Full Text Available Mathematical modelling of biochemical pathways is an important resource in Synthetic Biology, as the predictive power of simulating synthetic pathways represents an important step in the design of synthetic metabolons. In this paper, we are concerned with the mathematical modeling, simulation and optimization of metabolic processes in biochemical micro-reactors able to carry out enzymatic reactions and to exchange metabolites with their surrounding medium. The results of the reported modeling approach are incorporated in the design of the first micro-reactor prototypes that are under construction. These microreactors consist of compartments separated by membranes carrying specific transporters for the input of substrates and export of products. Inside the compartments multi-enzyme complexes assembled on nano-beads by peptide adapters are used to carry out metabolic reactions.The spatially resolved mathematical model describing the ongoing processes consists of a system of diffusion equations together with boundary and initial conditions. The boundary conditions model the exchange of metabolites with the neighboring compartments and the reactions at the surface of the nano-beads carrying the multi-enzyme complexes. Efficient and accurate approaches for numerical simulation of the mathematical model and for optimal design of the micro-reactor are developed. As a proof-of-concept scenario, a synthetic pathway for the conversion of sucrose to glucose-6-phosphate (G6P was chosen. In this context, the mathematical model is employed to compute the spatio-temporal distributions of the metabolite concentrations, as well as application relevant quantities like the outflow rate of G6P. These computations are performed for different scenarios, where the number of beads as well as their loading capacity are varied. The computed metabolite distributions show spatial patterns which differ for different experimental arrangements. Furthermore, the total output

  2. Test of models for soft inclusive hadronic reactions

    International Nuclear Information System (INIS)

    Gatignon, L.H.M.H.

    1983-01-01

    This thesis describes comparisons of data from soft inclusive K + and π-production with various models. The comparisons of the obtained data with models are done on the level of Lorentz-invariant longitudinal momentum distributions. For the aim of these comparisons the author has extracted the π - , π + and Ksup(n) structure functions from the raw bubble chamber measurements. Several parton models are described (quark recombination models and quark fragmentation models). For the so-called valon model, formulae are derived concerning inclusive π and K + spectra in the proton fragmentation region, and compared with experimental data. The model is generalized to determine the quark distributions in the kaon. The quark-jet oriented models are further discussed, especially the Lund model. (Auth.)

  3. A Gibbs Energy Minimization Approach for Modeling of Chemical Reactions in a Basic Oxygen Furnace

    Science.gov (United States)

    Kruskopf, Ari; Visuri, Ville-Valtteri

    2017-12-01

    In modern steelmaking, the decarburization of hot metal is converted into steel primarily in converter processes, such as the basic oxygen furnace. The objective of this work was to develop a new mathematical model for top blown steel converter, which accounts for the complex reaction equilibria in the impact zone, also known as the hot spot, as well as the associated mass and heat transport. An in-house computer code of the model has been developed in Matlab. The main assumption of the model is that all reactions take place in a specified reaction zone. The mass transfer between the reaction volume, bulk slag, and metal determine the reaction rates for the species. The thermodynamic equilibrium is calculated using the partitioning of Gibbs energy (PGE) method. The activity model for the liquid metal is the unified interaction parameter model and for the liquid slag the modified quasichemical model (MQM). The MQM was validated by calculating iso-activity lines for the liquid slag components. The PGE method together with the MQM was validated by calculating liquidus lines for solid components. The results were compared with measurements from literature. The full chemical reaction model was validated by comparing the metal and slag compositions to measurements from industrial scale converter. The predictions were found to be in good agreement with the measured values. Furthermore, the accuracy of the model was found to compare favorably with the models proposed in the literature. The real-time capability of the proposed model was confirmed in test calculations.

  4. The coupling of ω-transaminase and Oppenauer oxidation reactions via intra-membrane multicomponent diffusion – A process model for the synthesis of chiral amines

    DEFF Research Database (Denmark)

    Esparza-Isunza, T.; González-Brambila, M.; Gani, Rafiqul

    2015-01-01

    amine product. Using 2-propylamine as the amine donor of the ω-transaminase reaction, gives acetone as a by-product, which in turn allows the coupling of the ω-transaminase reaction with the Oppenauer oxidation. The Oppenauer reaction converts secondary alcohols into ketones, and these can subsequently......In this study we consider the theoretical coupling of an otherwise thermodynamically limited ω-transaminase reaction to an Oppenauer oxidation, in order to shift the equilibria of both reactions, with the aim of achieving a significant (and important) increase in the yield of the desired chiral...... of this paper is to report the development of a mathematical model as a tool for the simulation and potential design of such a process for the production of a range of chiral amines. The mathematical model developed considers that each reaction is performed in a single ideally mixed isothermal reactor operating...

  5. Structure-reactivity modeling using mixture-based representation of chemical reactions.

    Science.gov (United States)

    Polishchuk, Pavel; Madzhidov, Timur; Gimadiev, Timur; Bodrov, Andrey; Nugmanov, Ramil; Varnek, Alexandre

    2017-09-01

    We describe a novel approach of reaction representation as a combination of two mixtures: a mixture of reactants and a mixture of products. In turn, each mixture can be encoded using an earlier reported approach involving simplex descriptors (SiRMS). The feature vector representing these two mixtures results from either concatenated product and reactant descriptors or the difference between descriptors of products and reactants. This reaction representation doesn't need an explicit labeling of a reaction center. The rigorous "product-out" cross-validation (CV) strategy has been suggested. Unlike the naïve "reaction-out" CV approach based on a random selection of items, the proposed one provides with more realistic estimation of prediction accuracy for reactions resulting in novel products. The new methodology has been applied to model rate constants of E2 reactions. It has been demonstrated that the use of the fragment control domain applicability approach significantly increases prediction accuracy of the models. The models obtained with new "mixture" approach performed better than those required either explicit (Condensed Graph of Reaction) or implicit (reaction fingerprints) reaction center labeling.

  6. Bayesian inference of chemical kinetic models from proposed reactions

    KAUST Repository

    Galagali, Nikhil; Marzouk, Youssef M.

    2015-01-01

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

  7. Modelling combustion reactions for gas flaring and its resulting emissions

    Directory of Open Access Journals (Sweden)

    O. Saheed Ismail

    2016-07-01

    Full Text Available Flaring of associated petroleum gas is an age long environmental concern which remains unabated. Flaring of gas maybe a very efficient combustion process especially steam/air assisted flare and more economical than utilization in some oil fields. However, it has serious implications for the environment. This study considered different reaction types and operating conditions for gas flaring. Six combustion equations were generated using the mass balance concept with varying air and combustion efficiency. These equations were coded with a computer program using 12 natural gas samples of different chemical composition and origin to predict the pattern of emission species from gas flaring. The effect of key parameters on the emission output is also shown. CO2, CO, NO, NO2 and SO2 are the anticipated non-hydrocarbon emissions of environmental concern. Results show that the quantity and pattern of these chemical species depended on percentage excess/deficiency of stoichiometric air, natural gas type, reaction type, carbon mass content, impurities, combustion efficiency of the flare system etc. These emissions degrade the environment and human life, so knowing the emission types, pattern and flaring conditions that this study predicts is of paramount importance to governments, environmental agencies and the oil and gas industry.

  8. The Diels-Alder reaction: A powerful tool for the design of drug delivery systems and biomaterials.

    Science.gov (United States)

    Gregoritza, Manuel; Brandl, Ferdinand P

    2015-11-01

    Click reactions have the potential to greatly facilitate the development of drug delivery systems and biomaterials. These reactions proceed under mild conditions, give high yields, and form only inoffensive by-products. The Diels-Alder cycloaddition is one of the click reactions that do not require any metal catalyst; it is one of the most useful reactions in synthetic organic chemistry and material design. Herein, we highlight possible applications of the Diels-Alder reaction in pharmaceutics and biomedical engineering. Particular focus is placed on the synthesis of polymers and dendrimers for drug delivery, the preparation of functionalized surfaces, bioconjugation techniques, and applications of the Diels-Alder reaction in nanotechnology. Moreover, applications of the reaction for the preparation of hydrogels for drug delivery and tissue engineering are reviewed. A general introduction to the Diels-Alder reaction is presented, along with a discussion of potential pitfalls and challenges. At the end of the article, we provide a set of tools that may facilitate the application of the Diels-Alder reaction to solve important pharmaceutical or biomedical problems. Copyright © 2015 Elsevier B.V. All rights reserved.

  9. NUMERICAL MODEL APPLICATION IN ROWING SIMULATOR DESIGN

    Directory of Open Access Journals (Sweden)

    Petr Chmátal

    2016-04-01

    Full Text Available The aim of the research was to carry out a hydraulic design of rowing/sculling and paddling simulator. Nowadays there are two main approaches in the simulator design. The first one includes a static water with no artificial movement and counts on specially cut oars to provide the same resistance in the water. The second approach, on the other hand uses pumps or similar devices to force the water to circulate but both of the designs share many problems. Such problems are affecting already built facilities and can be summarized as unrealistic feeling, unwanted turbulent flow and bad velocity profile. Therefore, the goal was to design a new rowing simulator that would provide nature-like conditions for the racers and provide an unmatched experience. In order to accomplish this challenge, it was decided to use in-depth numerical modeling to solve the hydraulic problems. The general measures for the design were taken in accordance with space availability of the simulator ́s housing. The entire research was coordinated with other stages of the construction using BIM. The detailed geometry was designed using a numerical model in Ansys Fluent and parametric auto-optimization tools which led to minimum negative hydraulic phenomena and decreased investment and operational costs due to the decreased hydraulic losses in the system.

  10. Modelling Approach In Islamic Architectural Designs

    Directory of Open Access Journals (Sweden)

    Suhaimi Salleh

    2014-06-01

    Full Text Available Architectural designs contribute as one of the main factors that should be considered in minimizing negative impacts in planning and structural development in buildings such as in mosques. In this paper, the ergonomics perspective is revisited which hence focuses on the conditional factors involving organisational, psychological, social and population as a whole. This paper tries to highlight the functional and architectural integration with ecstatic elements in the form of decorative and ornamental outlay as well as incorporating the building structure such as wall, domes and gates. This paper further focuses the mathematical aspects of the architectural designs such as polar equations and the golden ratio. These designs are modelled into mathematical equations of various forms, while the golden ratio in mosque is verified using two techniques namely, the geometric construction and the numerical method. The exemplary designs are taken from theSabah Bandaraya Mosque in Likas, Kota Kinabalu and the Sarawak State Mosque in Kuching,while the Universiti Malaysia Sabah Mosque is used for the Golden Ratio. Results show thatIslamic architectural buildings and designs have long had mathematical concepts and techniques underlying its foundation, hence, a modelling approach is needed to rejuvenate these Islamic designs.

  11. A systematic investigation of computation models for predicting Adverse Drug Reactions (ADRs.

    Directory of Open Access Journals (Sweden)

    Qifan Kuang

    Full Text Available Early and accurate identification of adverse drug reactions (ADRs is critically important for drug development and clinical safety. Computer-aided prediction of ADRs has attracted increasing attention in recent years, and many computational models have been proposed. However, because of the lack of systematic analysis and comparison of the different computational models, there remain limitations in designing more effective algorithms and selecting more useful features. There is therefore an urgent need to review and analyze previous computation models to obtain general conclusions that can provide useful guidance to construct more effective computational models to predict ADRs.In the current study, the main work is to compare and analyze the performance of existing computational methods to predict ADRs, by implementing and evaluating additional algorithms that have been earlier used for predicting drug targets. Our results indicated that topological and intrinsic features were complementary to an extent and the Jaccard coefficient had an important and general effect on the prediction of drug-ADR associations. By comparing the structure of each algorithm, final formulas of these algorithms were all converted to linear model in form, based on this finding we propose a new algorithm called the general weighted profile method and it yielded the best overall performance among the algorithms investigated in this paper.Several meaningful conclusions and useful findings regarding the prediction of ADRs are provided for selecting optimal features and algorithms.

  12. A systematic investigation of computation models for predicting Adverse Drug Reactions (ADRs).

    Science.gov (United States)

    Kuang, Qifan; Wang, MinQi; Li, Rong; Dong, YongCheng; Li, Yizhou; Li, Menglong

    2014-01-01

    Early and accurate identification of adverse drug reactions (ADRs) is critically important for drug development and clinical safety. Computer-aided prediction of ADRs has attracted increasing attention in recent years, and many computational models have been proposed. However, because of the lack of systematic analysis and comparison of the different computational models, there remain limitations in designing more effective algorithms and selecting more useful features. There is therefore an urgent need to review and analyze previous computation models to obtain general conclusions that can provide useful guidance to construct more effective computational models to predict ADRs. In the current study, the main work is to compare and analyze the performance of existing computational methods to predict ADRs, by implementing and evaluating additional algorithms that have been earlier used for predicting drug targets. Our results indicated that topological and intrinsic features were complementary to an extent and the Jaccard coefficient had an important and general effect on the prediction of drug-ADR associations. By comparing the structure of each algorithm, final formulas of these algorithms were all converted to linear model in form, based on this finding we propose a new algorithm called the general weighted profile method and it yielded the best overall performance among the algorithms investigated in this paper. Several meaningful conclusions and useful findings regarding the prediction of ADRs are provided for selecting optimal features and algorithms.

  13. The effect of inquiry-flipped classroom model toward students' achievement on chemical reaction rate

    Science.gov (United States)

    Paristiowati, Maria; Fitriani, Ella; Aldi, Nurul Hanifah

    2017-08-01

    The aim of this research is to find out the effect of Inquiry-Flipped Classroom Models toward Students' Achievement on Chemical Reaction Rate topic. This study was conducted at SMA Negeri 3 Tangerang in Eleventh Graders. The Quasi Experimental Method with Non-equivalent Control Group design was implemented in this study. 72 students as the sample was selected by purposive sampling. Students in experimental group were learned through inquiry-flipped classroom model. Meanwhile, in control group, students were learned through guided inquiry learning model. Based on the data analysis, it can be seen that there is significant difference in the result of the average achievement of the students. The average achievement of the students in inquiry-flipped classroom model was 83,44 and the average achievement of the students in guided inquiry learning model was 74,06. It can be concluded that the students' achievement with inquiry-flipped classroom better than guided inquiry. The difference of students' achievement were significant through t-test which is tobs 3.056 > ttable 1.994 (α = 0.005).

  14. Designing equivalent semantic models for process creation

    NARCIS (Netherlands)

    P.H.M. America (Pierre); J.W. de Bakker (Jaco)

    1986-01-01

    textabstractOperational and denotational semantic models are designed for languages with process creation, and the relationships between the two semantics are investigated. The presentation is organized in four sections dealing with a uniform and static, a uniform and dynamic, a nonuniform and

  15. Sustainable Business Models through Service Design

    NARCIS (Netherlands)

    Prendeville, S.M.; Bocken, N.M.P.

    2017-01-01

    In the face of growing sustainability challenges, pressure on businesses to decouple environmental impacts from growth is mounting. New sustainable business models can be a systemic driver for change in industry and the wider business innovation literature suggests that strategic design approaches

  16. Optimal Experimental Design for Model Discrimination

    Science.gov (United States)

    Myung, Jay I.; Pitt, Mark A.

    2009-01-01

    Models of a psychological process can be difficult to discriminate experimentally because it is not easy to determine the values of the critical design variables (e.g., presentation schedule, stimulus structure) that will be most informative in differentiating them. Recent developments in sampling-based search methods in statistics make it…

  17. Modeling and simulation for RF system design

    CERN Document Server

    Frevert, Ronny; Jancke, Roland; Knöchel, Uwe; Schwarz, Peter; Kakerow, Ralf; Darianian, Mohsen

    2005-01-01

    Focusing on RF specific modeling and simulation methods, and system and circuit level descriptions, this work contains application-oriented training material. Accompanied by a CD- ROM, it combines the presentation of a mixed-signal design flow, an introduction into VHDL-AMS and Verilog-A, and the application of commercially available simulators.

  18. The use of statistical models in heavy-ion reactions studies

    International Nuclear Information System (INIS)

    Stokstad, R.G.

    1984-01-01

    This chapter reviews the use of statistical models to describe nuclear level densities and the decay of equilibrated nuclei. The statistical models of nuclear structure and nuclear reactions presented here have wide application in the analysis of heavy-ion reaction data. Applications are illustrated with examples of gamma-ray decay, the emission of light particles and heavier clusters of nucleons, and fission. In addition to the compound nucleus, the treatment of equilibrated fragments formed in binary reactions is discussed. The statistical model is shown to be an important tool for the identification of products from nonequilibrium decay

  19. Design and construction of a Gamma reaction history diagnostic for the National Ignition Facility

    International Nuclear Information System (INIS)

    Malone, R M; Cox, B C; Frogget, B C; Kaufman, M I; Tibbitts, A; Tunnell, T W; Evans, S C; Herrmann, H W; Kim, Y H; Mack, J M; Young, C S; McGillivray, K D; Palagi, M; Stoeffl, W

    2010-01-01

    Gas Cherenkov detectors have been used to convert fusion gammas into photons to record gamma reaction history measurements. These gas detectors include a converter, pressurized gas volume, relay collection optics, and a photon detector. A novel design for the National Ignition Facility (NIF) using 90 0 off-axis parabolic mirrors efficiently collects signal from fusion gammas with 8-ps time dispersion. Fusion gammas are converted to Compton electrons, which generate broadband Cherenkov light (response is from 250 to 700 nm) in a pressurized gas cell. This light is relayed into a high-speed detector using three parabolic mirrors. The relay optics collect light from a 125-mm-diameter by 600-mm-long interchangeable gas (CO 2 or SF 6 ) volume. The parabolic mirrors were electroformed instead of diamond turned to reduce scattering of the UV light. All mirrors are bare aluminum coated for maximum reflectivity. This design incorporates a 4.2-ns time delay that allows the detector to recover from prompt radiation before it records the gamma signal. At NIF, a cluster of four channels will allow for increased dynamic range, as well as different gamma energy thresholds.

  20. Design of a low energy reaction cell for distributed power applications

    International Nuclear Information System (INIS)

    Miley, G.H.; Castano, C.; Okuniewski, M.; Selvaggi, G.; Lipson, A.

    2001-01-01

    Power units using Low Energy Nuclear Reactions (LENRs) potentially offer a radical new approach to power units that could provide distributed power units in the 1- 50 kW range. As described in an ICONE-8 paper (Miley, et al. 2000-c), these cells employ thin metallic film cathodes (order of 500.10 -10 m, using variously Ni, Pd and Ti) with electrolytes such as 0.5-1 molar lithium sulfate in light water. Power densities exceeding 10 W/cc in the films have been achieved. An ultimate goal is to incorporate this thin-film technology into a 'tightly packed' cell design where the film material occupies ∼20% of the total volume. If this is achieved, power densities of ∼20 W/cm 3 appear feasible, opening the way to a number of potential applications involving distributed power. In the present paper, prior work is briefly reviewed, and the design of a cell employing integrated electrode and solid-state electrical-conversion systems is described along with some recent experimental results. (authors)

  1. Design of a low energy reaction cell for distributed power applications

    Energy Technology Data Exchange (ETDEWEB)

    Miley, G.H.; Castano, C.; Okuniewski, M.; Selvaggi, G.; Lipson, A. [Illinois Univ., Dept. of Nuclear, Plasma and Radiological Engineering, Urbana, IL (United States)

    2001-07-01

    Power units using Low Energy Nuclear Reactions (LENRs) potentially offer a radical new approach to power units that could provide distributed power units in the 1- 50 kW range. As described in an ICONE-8 paper (Miley, et al. 2000-c), these cells employ thin metallic film cathodes (order of 500.10{sup -10} m, using variously Ni, Pd and Ti) with electrolytes such as 0.5-1 molar lithium sulfate in light water. Power densities exceeding 10 W/cc in the films have been achieved. An ultimate goal is to incorporate this thin-film technology into a 'tightly packed' cell design where the film material occupies {approx}20% of the total volume. If this is achieved, power densities of {approx}20 W/cm{sup 3} appear feasible, opening the way to a number of potential applications involving distributed power. In the present paper, prior work is briefly reviewed, and the design of a cell employing integrated electrode and solid-state electrical-conversion systems is described along with some recent experimental results. (authors)

  2. Designing a Polymerase Chain Reaction Device Working with Radiation and Convection Heat Transfer

    Science.gov (United States)

    Madadelahi, M.; Kalan, K.; Shamloo, A.

    2018-05-01

    Gene proliferation is vital for infectious and genetic diseases diagnosis from a blood sample, even before birth. In addition, DNA sequencing, genetic finger-print analyzing, and genetic mutation detecting can be mentioned as other procedures requiring gene reproduction. Polymerase chain reaction, briefly known as PCR, is a convenient and effective way to accomplish this task; where the DNA containing sample faces three temperature phases alternatively. These phases are known as denaturation, annealing, and elongation/extension which in this study -regarding the type of the primers and the target DNA sequence- are set to occur at 95, 58, and 72 degrees of Celsius. In this study, a PCR device has been designed and fabricated which uses radiation and convection heat transfer at the same time to set and control the mentioned thermal sections. A 300W incandescent light bulb able to immediately turn off and on along with two 8×8 cm DC fans, controlled by a microcontroller as well as PID and PD controller codes are used to monitor the applied thermal cycles. In designing the controller codes it has been concerned that they not only control the temperature over the set-points as well as possible, but also increase the temperature variation rate between each two phases. The temperature data were plotted and DNA samples were used to assess the device function.

  3. Atmospheric pressure reaction cell for operando sum frequency generation spectroscopy of ultrahigh vacuum grown model catalysts

    Science.gov (United States)

    Roiaz, Matteo; Pramhaas, Verena; Li, Xia; Rameshan, Christoph; Rupprechter, Günther

    2018-04-01

    A new custom-designed ultrahigh vacuum (UHV) chamber coupled to a UHV and atmospheric-pressure-compatible spectroscopic and catalytic reaction cell is described, which allows us to perform IR-vis sum frequency generation (SFG) vibrational spectroscopy during catalytic (kinetic) measurements. SFG spectroscopy is an exceptional tool to study vibrational properties of surface adsorbates under operando conditions, close to those of technical catalysis. This versatile setup allows performing surface science, SFG spectroscopy, catalysis, and electrochemical investigations on model systems, including single crystals, thin films, and deposited metal nanoparticles, under well-controlled conditions of gas composition, pressure, temperature, and potential. The UHV chamber enables us to prepare the model catalysts and to analyze their surface structure and composition by low energy electron diffraction and Auger electron spectroscopy, respectively. Thereafter, a sample transfer mechanism moves samples under UHV to the spectroscopic cell, avoiding air exposure. In the catalytic cell, SFG spectroscopy and catalytic tests (reactant/product analysis by mass spectrometry or gas chromatography) are performed simultaneously. A dedicated sample manipulation stage allows the model catalysts to be examined from LN2 temperature to 1273 K, with gaseous reactants in a pressure range from UHV to atmospheric. For post-reaction analysis, the SFG cell is rapidly evacuated and samples are transferred back to the UHV chamber. The capabilities of this new setup are demonstrated by benchmark results of CO adsorption on Pt and Pd(111) single crystal surfaces and of CO adsorption and oxidation on a ZrO2 supported Pt nanoparticle model catalyst grown by atomic layer deposition.

  4. Reaction invariant-based reduction of the activated sludge model ASM1 for batch applications

    DEFF Research Database (Denmark)

    Santa Cruz, Judith A.; Mussati, Sergio F.; Scenna, Nicolás J.

    2016-01-01

    In any system, there are some properties, quantities or relationships that remain unchanged despite the applied transformations (system invariants). For a batch reaction system with n linearly independent reactions and m components (nmodel....

  5. Consistent post-reaction vibrational energy redistribution in DSMC simulations using TCE model

    Science.gov (United States)

    Borges Sebastião, Israel; Alexeenko, Alina

    2016-10-01

    The direct simulation Monte Carlo (DSMC) method has been widely applied to study shockwaves, hypersonic reentry flows, and other nonequilibrium flow phenomena. Although there is currently active research on high-fidelity models based on ab initio data, the total collision energy (TCE) and Larsen-Borgnakke (LB) models remain the most often used chemistry and relaxation models in DSMC simulations, respectively. The conventional implementation of the discrete LB model, however, may not satisfy detailed balance when recombination and exchange reactions play an important role in the flow energy balance. This issue can become even more critical in reacting mixtures involving polyatomic molecules, such as in combustion. In this work, this important shortcoming is addressed and an empirical approach to consistently specify the post-reaction vibrational states close to thermochemical equilibrium conditions is proposed within the TCE framework. Following Bird's quantum-kinetic (QK) methodology for populating post-reaction states, the new TCE-based approach involves two main steps. The state-specific TCE reaction probabilities for a forward reaction are first pre-computed from equilibrium 0-D simulations. These probabilities are then employed to populate the post-reaction vibrational states of the corresponding reverse reaction. The new approach is illustrated by application to exchange and recombination reactions relevant to H2-O2 combustion processes.

  6. A mesoscopic reaction rate model for shock initiation of multi-component PBX explosives.

    Science.gov (United States)

    Liu, Y R; Duan, Z P; Zhang, Z Y; Ou, Z C; Huang, F L

    2016-11-05

    The primary goal of this research is to develop a three-term mesoscopic reaction rate model that consists of a hot-spot ignition, a low-pressure slow burning and a high-pressure fast reaction terms for shock initiation of multi-component Plastic Bonded Explosives (PBX). Thereinto, based on the DZK hot-spot model for a single-component PBX explosive, the hot-spot ignition term as well as its reaction rate is obtained through a "mixing rule" of the explosive components; new expressions for both the low-pressure slow burning term and the high-pressure fast reaction term are also obtained by establishing the relationships between the reaction rate of the multi-component PBX explosive and that of its explosive components, based on the low-pressure slow burning term and the high-pressure fast reaction term of a mesoscopic reaction rate model. Furthermore, for verification, the new reaction rate model is incorporated into the DYNA2D code to simulate numerically the shock initiation process of the PBXC03 and the PBXC10 multi-component PBX explosives, and the numerical results of the pressure histories at different Lagrange locations in explosive are found to be in good agreements with previous experimental data. Copyright © 2016 Elsevier B.V. All rights reserved.

  7. Modeling of the symmetry factor of electrochemical proton discharge via the Volmer reaction

    DEFF Research Database (Denmark)

    Björketun, Mårten E.; Tripkovic, Vladimir; Skúlason, Egill

    2013-01-01

    A scheme for evaluating symmetry factors of elementary electrode reactions using a density functional theory (DFT) based model of the electrochemical double layer is presented. As an illustration, the symmetry factor is determined for hydrogen adsorption via the electrochemical Volmer reaction...

  8. A model for void-induced back reaction between radiolytic products in NaCl

    NARCIS (Netherlands)

    Turkin, A.A.; Dubinko, V.I.; Vainshtein, D.I.; Hartog, H.W. den

    A kinetic model is formulated for the chemical reaction between radiolytic sodium colloids and gas bubbles, which are brought into contact with each other during the exposure to ionising radiation by the growing voids. The reaction starts with the evaporation of Na atoms into the void due to the

  9. Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model

    NARCIS (Netherlands)

    Bickelhaupt, F. Matthias; Houk, Kendall N.

    2017-01-01

    The activation strain or distortion/interaction model is a tool to analyze activation barriers that determine reaction rates. For bimolecular reactions, the activation energies are the sum of the energies to distort the reactants into geometries they have in transition states plus the interaction

  10. Experience economy meets business model design

    DEFF Research Database (Denmark)

    Gudiksen, Sune Klok; Smed, Søren Graakjær; Poulsen, Søren Bolvig

    2012-01-01

    Through the last decade the experience economy has found solid ground and manifested itself as a parameter where business and organizations can differentiate from competitors. The fundamental premise is the one found in Pine & Gilmores model from 1999 over 'the progression of economic value' where...... produced, designed or staged experience that gains the most profit or creates return of investment. It becomes more obvious that other parameters in the future can be a vital part of the experience economy and one of these is business model innovation. Business model innovation is about continuous...

  11. Modeling thermal spike driven reactions at low temperature and application to zirconium carbide radiation damage

    Science.gov (United States)

    Ulmer, Christopher J.; Motta, Arthur T.

    2017-11-01

    The development of TEM-visible damage in materials under irradiation at cryogenic temperatures cannot be explained using classical rate theory modeling with thermally activated reactions since at low temperatures thermal reaction rates are too low. Although point defect mobility approaches zero at low temperature, the thermal spikes induced by displacement cascades enable some atom mobility as it cools. In this work a model is developed to calculate "athermal" reaction rates from the atomic mobility within the irradiation-induced thermal spikes, including both displacement cascades and electronic stopping. The athermal reaction rates are added to a simple rate theory cluster dynamics model to allow for the simulation of microstructure evolution during irradiation at cryogenic temperatures. The rate theory model is applied to in-situ irradiation of ZrC and compares well at cryogenic temperatures. The results show that the addition of the thermal spike model makes it possible to rationalize microstructure evolution in the low temperature regime.

  12. Modeling Organizational Design - Applying A Formalism Model From Theoretical Physics

    Directory of Open Access Journals (Sweden)

    Robert Fabac

    2008-06-01

    Full Text Available Modern organizations are exposed to diverse external environment influences. Currently accepted concepts of organizational design take into account structure, its interaction with strategy, processes, people, etc. Organization design and planning aims to align this key organizational design variables. At the higher conceptual level, however, completely satisfactory formulation for this alignment doesn’t exist. We develop an approach originating from the application of concepts of theoretical physics to social systems. Under this approach, the allocation of organizational resources is analyzed in terms of social entropy, social free energy and social temperature. This allows us to formalize the dynamic relationship between organizational design variables. In this paper we relate this model to Galbraith's Star Model and we also suggest improvements in the procedure of the complex analytical method in organizational design.

  13. A kinetic reaction model for biomass pyrolysis processes in Aspen Plus

    International Nuclear Information System (INIS)

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

    2017-01-01

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

  14. Jovian Plasma Modeling for Mission Design

    Science.gov (United States)

    Garrett, Henry B.; Kim, Wousik; Belland, Brent; Evans, Robin

    2015-01-01

    The purpose of this report is to address uncertainties in the plasma models at Jupiter responsible for surface charging and to update the jovian plasma models using the most recent data available. The updated plasma environment models were then used to evaluate two proposed Europa mission designs for spacecraft charging effects using the Nascap-2k code. The original Divine/Garrett jovian plasma model (or "DG1", T. N. Divine and H. B. Garrett, "Charged particle distributions in Jupiter's magnetosphere," J. Geophys. Res., vol. 88, pp. 6889-6903,1983) has not been updated in 30 years, and there are known errors in the model. As an example, the cold ion plasma temperatures between approx.5 and 10 Jupiter radii (Rj) were found by the experimenters who originally published the data to have been underestimated by approx.2 shortly after publication of the original DG1 model. As knowledge of the plasma environment is critical to any evaluation of the surface charging at Jupiter, the original DG1 model needed to be updated to correct for this and other changes in our interpretation of the data so that charging levels could beproperly estimated using the Nascap-2k charging code. As an additional task, the Nascap-2k spacecraft charging tool has been adapted to incorporate the so-called Kappa plasma distribution function--an important component of the plasma model necessary to compute the particle fluxes between approx.5 keV and 100 keV (at the outset of this study,Nascap-2k did not directly incorporate this common representation of the plasma thus limiting the accuracy of our charging estimates). The updating of the DG1 model and its integration into the Nascap-2k design tool means that charging concerns can now be more efficiently evaluated and mitigated. (We note that, given the subsequent decision by the Europa project to utilize solar arrays for its baseline design, surface charging effects have becomeeven more of an issue for its mission design). The modifications and

  15. Design of Xen Hybrid Multiple Police Model

    Science.gov (United States)

    Sun, Lei; Lin, Renhao; Zhu, Xianwei

    2017-10-01

    Virtualization Technology has attracted more and more attention. As a popular open-source virtualization tools, XEN is used more and more frequently. Xsm, XEN security model, has also been widespread concern. The safety status classification has not been established in the XSM, and it uses the virtual machine as a managed object to make Dom0 a unique administrative domain that does not meet the minimum privilege. According to these questions, we design a Hybrid multiple police model named SV_HMPMD that organically integrates multiple single security policy models include DTE,RBAC,BLP. It can fullfill the requirement of confidentiality and integrity for security model and use different particle size to different domain. In order to improve BLP’s practicability, the model introduce multi-level security labels. In order to divide the privilege in detail, we combine DTE with RBAC. In order to oversize privilege, we limit the privilege of domain0.

  16. Design and synthesis of fused polycycles via Diels–Alder reaction and ring-rearrangement metathesis as key steps

    Directory of Open Access Journals (Sweden)

    Sambasivarao Kotha

    2015-07-01

    Full Text Available Atom efficient processes such as the Diels–Alder reaction (DA and the ring-rearrangement metathesis (RRM have been used to design new polycycles. In this regard, ruthenium alkylidene catalysts are effective in realizing the RRM of bis-norbornene derivatives prepared by DA reaction and Grignard addition. Here, fused polycycles are assembled which are difficult to produce by conventional synthetic routes.

  17. Failure is an option: Reactions to failure in elementary engineering design projects

    Science.gov (United States)

    Johnson, Matthew M.

    Recent reform documents in science education have called for teachers to use epistemic practices of science and engineering researchers to teach disciplinary content (NRC, 2007; NRC, 2012; NGSS Lead States, 2013). Although this creates challenges for classroom teachers unfamiliar with engineering, it has created a need for high quality research about how students and teachers engage in engineering activities to improve curriculum development and teaching pedagogy. While framers of the Next Generation Science Standards (NRC, 2012; NGSS Lead States 2013) focused on the similarities of the practices of science researchers and engineering designers, some have proposed that engineering has a unique set of epistemic practices, including improving from failure (Cunningham & Carlsen, 2014; Cunningham & Kelly, in review). While no one will deny failures occur in science, failure in engineering is thought of in fundamentally different ways. In the study presented here, video data from eight classes of elementary students engaged in one of two civil engineering units were analyzed using methods borrowed from psychology, anthropology, and sociolinguistics to investigate: 1) the nature of failure in elementary engineering design; 2) the ways in which teachers react to failure; and 3) how the collective actions of students and teachers support or constrain improvement in engineering design. I propose new ways of considering the types and causes of failure, and note three teacher reactions to failure: the manager, the cheerleader, and the strategic partner. Because the goal of iteration in engineering is improvement, I also studied improvement. Students only systematically improve when they have the opportunity, productive strategies, and fair comparisons between prototypes. I then investigate the use of student engineering journals to assess learning from the process of improvement after failure. After discussion, I consider implications from this work as well as future research

  18. Stochastic modeling and simulation of reaction-diffusion system with Hill function dynamics.

    Science.gov (United States)

    Chen, Minghan; Li, Fei; Wang, Shuo; Cao, Young

    2017-03-14

    Stochastic simulation of reaction-diffusion systems presents great challenges for spatiotemporal biological modeling and simulation. One widely used framework for stochastic simulation of reaction-diffusion systems is reaction diffusion master equation (RDME). Previous studies have discovered that for the RDME, when discretization size approaches zero, reaction time for bimolecular reactions in high dimensional domains tends to infinity. In this paper, we demonstrate that in the 1D domain, highly nonlinear reaction dynamics given by Hill function may also have dramatic change when discretization size is smaller than a critical value. Moreover, we discuss methods to avoid this problem: smoothing over space, fixed length smoothing over space and a hybrid method. Our analysis reveals that the switch-like Hill dynamics reduces to a linear function of discretization size when the discretization size is small enough. The three proposed methods could correctly (under certain precision) simulate Hill function dynamics in the microscopic RDME system.

  19. A mathematical model for chemical reactions with actinide elements in the aqueous nitric acid solution: REACT

    International Nuclear Information System (INIS)

    Tachimori, Shoichi

    1990-02-01

    A mathematical model of chemical reactions with actinide elements: REACT code, was developed to simulate change of valency states of U, Pu and Np in the aqueous nitric acid solution. Twenty seven rate equations for the redox reactions involving some reductants, disproportionation reactions, and radiolytic growth and decay reaction of nitrous acid were programmed in the code . Eight numerical solution methods such as Porsing method to solve the rate equations were incorporated parallel as options depending on the characteristics of the reaction systems. The present report gives a description of the REACT code, e.g., chemical reactions and their rate equations, numerical solution methods, and some examples of the calculation results. A manual and a source file of the program was attached to the appendix. (author)

  20. Engineering design of systems models and methods

    CERN Document Server

    Buede, Dennis M

    2009-01-01

    The ideal introduction to the engineering design of systems-now in a new edition. The Engineering Design of Systems, Second Edition compiles a wealth of information from diverse sources to provide a unique, one-stop reference to current methods for systems engineering. It takes a model-based approach to key systems engineering design activities and introduces methods and models used in the real world. Features new to this edition include: * The addition of Systems Modeling Language (SysML) to several of the chapters, as well as the introduction of new terminology * Additional material on partitioning functions and components * More descriptive material on usage scenarios based on literature from use case development * Updated homework assignments * The software product CORE (from Vitech Corporation) is used to generate the traditional SE figures and the software product MagicDraw UML with SysML plugins (from No Magic, Inc.) is used for the SysML figures This book is designed to be an introductory reference ...

  1. Arrhenius And Absolute Reaction Rate Models for Thermodynamic ...

    African Journals Online (AJOL)

    Thermodynamic characterization of linamarase influenced by linamarin substrate purification, pH and temperature were investigated. In the study, recombinant Saccharomyces cerevisiae cells at the stationary phase of growth were recovered, homogenized and centrifuged to obtain crude extracts designated as GELIN0.

  2. Model creation of moving redox reaction boundary in agarose gel electrophoresis by traditional potassium permanganate method.

    Science.gov (United States)

    Xie, Hai-Yang; Liu, Qian; Li, Jia-Hao; Fan, Liu-Yin; Cao, Cheng-Xi

    2013-02-21

    A novel moving redox reaction boundary (MRRB) model was developed for studying electrophoretic behaviors of analytes involving redox reaction on the principle of moving reaction boundary (MRB). Traditional potassium permanganate method was used to create the boundary model in agarose gel electrophoresis because of the rapid reaction rate associated with MnO(4)(-) ions and Fe(2+) ions. MRB velocity equation was proposed to describe the general functional relationship between velocity of moving redox reaction boundary (V(MRRB)) and concentration of reactant, and can be extrapolated to similar MRB techniques. Parameters affecting the redox reaction boundary were investigated in detail. Under the selected conditions, good linear relationship between boundary movement distance and time were obtained. The potential application of MRRB in electromigration redox reaction titration was performed in two different concentration levels. The precision of the V(MRRB) was studied and the relative standard deviations were below 8.1%, illustrating the good repeatability achieved in this experiment. The proposed MRRB model enriches the MRB theory and also provides a feasible realization of manual control of redox reaction process in electrophoretic analysis.

  3. A dual resonance model for high energy electroweak reactions

    International Nuclear Information System (INIS)

    Picard, Jean-Francois

    1995-01-01

    The aim of this work is to propose an original model for the weak interaction at high energy (about 1 TeV) that is inspired from resonance dual models established for hadron physics. The first chapter details the basis and assumptions of the standard model. The second chapter deals with various scenarios that go beyond the standard model and that involve a strong interaction and a perturbative approach to assess coupling. The third chapter is dedicated to the main teachings of hadron physics concerning resonances, the model of Regge poles and the concept of duality. We present our new model in the fourth chapter, we build a scenario in which standard fermions and the 3 massive gauge bosons would have a sub-structure alike that of hadrons. In order to give non-null values to the width of resonances we use the K matrix method, we describe this method in the last chapter and we apply it for the computation of the width of the Z 0 boson. Our model predicts a large spectra of states particularly with the 143-up-lets of ff-bar states. The K matrix method has allowed us to compute amplitudes for helicity, then to collapse them in amplitudes invariant with SU(2) and to project these amplitudes in partial waves of helicity. For most resonances partial widths are very low compared to their mass

  4. BGK-type models in strong reaction and kinetic chemical equilibrium regimes

    International Nuclear Information System (INIS)

    Monaco, R; Bianchi, M Pandolfi; Soares, A J

    2005-01-01

    A BGK-type procedure is applied to multi-component gases undergoing chemical reactions of bimolecular type. The relaxation process towards local Maxwellians, depending on mass and numerical densities of each species as well as common velocity and temperature, is investigated in two different cases with respect to chemical regimes. These cases are related to the strong reaction regime characterized by slow reactions, and to the kinetic chemical equilibrium regime where fast reactions take place. The consistency properties of both models are stated in detail. The trend to equilibrium is numerically tested and comparisons for the two regimes are performed within the hydrogen-air and carbon-oxygen reaction mechanism. In the spatial homogeneous case, it is also shown that the thermodynamical equilibrium of the models recovers satisfactorily the asymptotic equilibrium solutions to the reactive Euler equations

  5. Position-specific isotope modeling of organic micropollutants transformation through different reaction pathways

    DEFF Research Database (Denmark)

    Jin, Biao; Rolle, Massimo

    2016-01-01

    The degradation of organic micropollutants occurs via different reaction pathways. Compound specific isotope analysis is a valuable tool to identify such degradation pathways in different environmental systems. We propose a mechanism-based modeling approach that provides a quantitative framework ...

  6. Using Central Composite Experimental Design to Optimize the Degradation of Tylosin from Aqueous Solution by Photo-Fenton Reaction

    Directory of Open Access Journals (Sweden)

    Abd Elaziz Sarrai

    2016-05-01

    Full Text Available The feasibility of the application of the Photo-Fenton process in the treatment of aqueous solution contaminated by Tylosin antibiotic was evaluated. The Response Surface Methodology (RSM based on Central Composite Design (CCD was used to evaluate and optimize the effect of hydrogen peroxide, ferrous ion concentration and initial pH as independent variables on the total organic carbon (TOC removal as the response function. The interaction effects and optimal parameters were obtained by using MODDE software. The significance of the independent variables and their interactions was tested by means of analysis of variance (ANOVA with a 95% confidence level. Results show that the concentration of the ferrous ion and pH were the main parameters affecting TOC removal, while peroxide concentration had a slight effect on the reaction. The optimum operating conditions to achieve maximum TOC removal were determined. The model prediction for maximum TOC removal was compared to the experimental result at optimal operating conditions. A good agreement between the model prediction and experimental results confirms the soundness of the developed model.

  7. An Optimized Elasto-Plastic Subgrade Reaction For Modeling The Response Of A Nonlinear Foundation For A Structural Analysis

    Directory of Open Access Journals (Sweden)

    Ray Richard Paul

    2015-09-01

    Full Text Available Geotechnical and structural engineers are faced with a difficult task when their designs interact with each other. For complex projects, this is more the norm than the exception. In order to help bridge that gap, a method for modeling the behavior of a foundation using a simple elasto-plastic subgrade reaction was developed. The method uses an optimization technique to position 4-6 springs along a pile foundation to produce similar load deflection characteristics that were modeled by more sophisticated geotechnical finite element software. The methodology uses an Excel spreadsheet for accepting user input and delivering an optimized subgrade spring stiffness, yield, and position along the pile. In this way, the behavior developed from the geotechnical software can be transferred to the structural analysis software. The optimization is achieved through the solver add-in within Excel. Additionally, a beam on a nonlinear elastic foundation model is used to compute deflections of the optimized subgrade reaction configuration.

  8. Statistical Model Calculations for (n,γ Reactions

    Directory of Open Access Journals (Sweden)

    Beard Mary

    2015-01-01

    Full Text Available Hauser-Feshbach (HF cross sections are of enormous importance for a wide range of applications, from waste transmutation and nuclear technologies, to medical applications, and nuclear astrophysics. It is a well-observed result that different nuclear input models sensitively affect HF cross section calculations. Less well known however are the effects on calculations originating from model-specific implementation details (such as level density parameter, matching energy, back-shift and giant dipole parameters, as well as effects from non-model aspects, such as experimental data truncation and transmission function energy binning. To investigate the effects or these various aspects, Maxwellian-averaged neutron capture cross sections have been calculated for approximately 340 nuclei. The relative effects of these model details will be discussed.

  9. Depressurization accident analysis of MPBR by PBRSIM with chemical reaction model

    International Nuclear Information System (INIS)

    No, Hee Cheon; Kadak, A. C.

    2002-01-01

    The simple model for natural circulation is implemented into PBR S IM to provide air inlet velocity from the containment air space. For the friction and form loss only the pebble region is considered conservatively modeling laminar flow through a packed bed. For the chemical reaction model of PBR S IM the oxidation rate is determined as the minimum value of three mechanisms estimated at each time step: oxygen mass flow rate entering the bottom of the reflector, oxidation rate by kinetics, and oxygen mass flow rate arriving at the graphite surface by diffusion. Oxygen mass flux arriving at the graphite surface by diffusion is estimated based on energy-mass analogy. Two types of exothermic chemical reaction are considered: (C + zO 2 → xCO + yCO 2 ) and (2CO + O 2 2CO 2 ). The heterogeneous and homogeneous chemical reaction rates by kinetics are determined by INEEL and Bruno correlations, respectively. The instantaneous depressurization accident of MPBR is simulated using PBR S IM with chemical model. The air inlet velocity is initially rapidly dropped within 10 hr and reaches a saturation value of about 1.5cm/s. The oxidation rate by the diffusion process becomes lower than that by the chemical kinetics above 600K. The maximum pebble bed temperatures without and with chemical reaction reach the peak values of 1560 and 1617 .deg. C at 80 hr and 92 hr, respectively. As the averaged temperatures in the bottom reflector and the pebble bed regions increase with time, (C+1/2O2 ->CO) reaction becomes dominant over (C+O 2 →CO 2 ) reaction. Also, the CO generated by (C+1/2O 2 →CO) reaction will be consumed by (2CO+O 2 →2CO 2 ) reaction and the energy homogeneously generated by this CO depletion reaction becomes dominant over the heterogeneous reaction

  10. New model of chlorine-wall reaction for simulating chlorine concentration in drinking water distribution systems.

    Science.gov (United States)

    Fisher, Ian; Kastl, George; Sathasivan, Arumugam

    2017-11-15

    Accurate modelling of chlorine concentrations throughout a drinking water system needs sound mathematical descriptions of decay mechanisms in bulk water and at pipe walls. Wall-reaction rates along pipelines in three different systems were calculated from differences between field chlorine profiles and accurately modelled bulk decay. Lined pipes with sufficiently large diameters (>500 mm) and higher chlorine concentrations (>0.5 mg/L) had negligible wall-decay rates, compared with bulk-decay rates. Further downstream, wall-reaction rate consistently increased (peaking around 0.15 mg/dm 2 /h) as chlorine concentration decreased, until mass-transport to the wall was controlling wall reaction. These results contradict wall-reaction models, including those incorporated in the EPANET software, which assume wall decay is of either zero-order (constant decay rate) or first-order (wall-decay rate reduces with chlorine concentration). Instead, results are consistent with facilitation of the wall reaction by biofilm activity, rather than surficial chemical reactions. A new model of wall reaction combines the effect of biofilm activity moderated by chlorine concentration and mass-transport limitation. This wall reaction model, with an accurate bulk chlorine decay model, is essential for sufficiently accurate prediction of chlorine residuals towards the end of distribution systems and therefore control of microbial contamination. Implementing this model in EPANET-MSX (or similar) software enables the accurate chlorine modelling required for improving disinfection strategies in drinking water networks. New insight into the effect of chlorine on biofilm can also assist in controlling biofilm to maintain chlorine residuals. Copyright © 2017 Elsevier Ltd. All rights reserved.

  11. Analytical model for Stirling cycle machine design

    Energy Technology Data Exchange (ETDEWEB)

    Formosa, F. [Laboratoire SYMME, Universite de Savoie, BP 80439, 74944 Annecy le Vieux Cedex (France); Despesse, G. [Laboratoire Capteurs Actionneurs et Recuperation d' Energie, CEA-LETI-MINATEC, Grenoble (France)

    2010-10-15

    In order to study further the promising free piston Stirling engine architecture, there is a need of an analytical thermodynamic model which could be used in a dynamical analysis for preliminary design. To aim at more realistic values, the models have to take into account the heat losses and irreversibilities on the engine. An analytical model which encompasses the critical flaws of the regenerator and furthermore the heat exchangers effectivenesses has been developed. This model has been validated using the whole range of the experimental data available from the General Motor GPU-3 Stirling engine prototype. The effects of the technological and operating parameters on Stirling engine performance have been investigated. In addition to the regenerator influence, the effect of the cooler effectiveness is underlined. (author)

  12. A simple recipe for modeling reaction-rate in flows with turbulent-combustion

    Science.gov (United States)

    Girimaji, Sharath S.

    1991-01-01

    A computationally viable scheme to account for chemical reaction in turbulent flows is presented. The multivariate beta-pdf model for multiple scalar mixing forms the basis of this scheme. Using the model scalar joint pdf and a general form of the instantaneous reaction-rate, the unclosed chemical reaction terms are expressed as simple functions of scalar means and the turbulent scalar energy. The calculation procedure requires that the mean scalar equations and only one other transport equation - for the turbulent scalar energy - be solved.

  13. Cryogenic Wind Tunnel Models. Design and Fabrication

    Science.gov (United States)

    Young, C. P., Jr. (Compiler); Gloss, B. B. (Compiler)

    1983-01-01

    The principal motivating factor was the National Transonic Facility (NTF). Since the NTF can achieve significantly higher Reynolds numbers at transonic speeds than other wind tunnels in the world, and will therefore occupy a unique position among ground test facilities, every effort is being made to ensure that model design and fabrication technology exists to allow researchers to take advantage of this high Reynolds number capability. Since a great deal of experience in designing and fabricating cryogenic wind tunnel models does not exist, and since the experience that does exist is scattered over a number of organizations, there is a need to bring existing experience in these areas together and share it among all interested parties. Representatives from government, the airframe industry, and universities are included.

  14. Development of analysis model for mid and long-term effects of sodium water reaction event in LMR

    International Nuclear Information System (INIS)

    Eoh, Jae Hyuk; Sim, Yoon Sub; Kim, Seong O; Kim, Yeon Sik; Kim, Eui Kwang; Wi, Myung Hwan

    2002-04-01

    The Sodium-Water Reaction(SWR) is important in the design consideration of a LMR steam generator. To develop the analysis code for long-term effects of SWR, investigation on the characteristics of various SWR analysis code and the assessment of an analysis model for long term effects were performed. In an event of SWR, pressure spikes of wave propagation occur at its initial stage and last for a very short time, and then bulk motion of fluid and reaction products is progressed and lasts for a long time. In a case SWR occurs, a number of hydrogen bubbles produced and sodium is entrained into the bubbles through the gas-liquid bubble interfaces by evaporation or diffusion. The partial pressure of the sodium in a hydrogen bubble is determined as a function of the bubble size, temperature, and pressure, and is rapidly decreased as its size increased. From this, it can be considered that the bulk motion in the later phase of SWR is an axial motion caused by expansion of a single-phase hydrogen gas bubble produced by a reaction in the vicinity of the leak site. Through this investigation, a preliminary simple analysis model for long-term effects of SWR was set up and sensitivity study using the system design parameters such as pressure and temperature of IHTS for KALIMER was performed. Also, a simpler analysis model using the cover gas pressure change related to the production of a hydrogen bubble in a steam generator was developed from the analyses results. These simple analysis models of the reaction site and the pressure behavior with hydrogen production can be used to develop the mid and long-term analysis code for SWR in the KALIMER steam generator design

  15. Description, Modelling and Design of Production Systems

    DEFF Research Database (Denmark)

    Jacobsen, Peter; Rudolph, Carsten

    1997-01-01

    Design of production systems are rarely an activity in which decision makers in most production companies have much experience. In future, this activity is to be more recurrent due to more and more frequent changes in the production task. Consequently, the decision makers are in need of better...... management tools and methods for description and modelling of production systems supporting the decisions. In this article a structural framework to describe and model production systems will be introduced, and it is shown how the production system of a minor Danish manufacturer of electromechanical...

  16. Design and modelling of a SMES coil

    Energy Technology Data Exchange (ETDEWEB)

    Yuan Weijia; Campbell, A M; Coombs, T A, E-mail: wy215@cam.ac.u [EPEC Superconductivity group, Engineering Department, 9 JJ Thomson Avenue, Cambridge, CB3 0FA (United Kingdom)

    2010-06-01

    The design of a Superconducting Magnetic Energy Storage (SMES) coil wound by coated conductors has been presented. Based on an existing model for coated conductor pancake coils, this paper analysed the magnetic field and current density distribution of the coil at two different operation temperatures, 77K and 22K. A comparison table of the critical currents and AC losses at these two temperatures has been presented. Several steps to improve the transport current of the coil have been suggested as well.

  17. Fully probabilistic design of hierarchical Bayesian models

    Czech Academy of Sciences Publication Activity Database

    Quinn, A.; Kárný, Miroslav; Guy, Tatiana Valentine

    2016-01-01

    Roč. 369, č. 1 (2016), s. 532-547 ISSN 0020-0255 R&D Projects: GA ČR GA13-13502S Institutional support: RVO:67985556 Keywords : Fully probabilistic design * Ideal distribution * Minimum cross-entropy principle * Bayesian conditioning * Kullback-Leibler divergence * Bayesian nonparametric modelling Subject RIV: BB - Applied Statistics, Operational Research Impact factor: 4.832, year: 2016 http://library.utia.cas.cz/separaty/2016/AS/karny-0463052.pdf

  18. DC Thermal Plasma Design and Utilization for the Low Density Polyethylene to Diesel Oil Pyrolysis Reaction

    Directory of Open Access Journals (Sweden)

    Hossam A. Gabbar

    2017-06-01

    Full Text Available The exponential increase of plastic production produces 100 million tonnes of waste plastics annually which could be converted into hydrocarbon fuels in a thermal cracking process called pyrolysis. In this research work, a direct current (DC thermal plasma circuit is designed and used for conversion of low density polyethylene (LDPE into diesel oil in a laboratory scale pyrolysis reactor. The experimental setup uses a 270 W DC thermal plasma at operating temperatures in the range of 625 °C to 860 °C for a low density polyethylene (LDPE pyrolysis reaction at pressure = −0.95, temperature = 550 °C with τ = 30 min at a constant heating rate of 7.8 °C/min. The experimental setup consists of a vacuum pump, closed system vessel, direct current (DC plasma circuit, and a k-type thermocouple placed a few millimeters from the reactant sample. The hydrocarbon products are condensed to diesel oil and analyzed using flame ionization detector (FID gas chromatography. The analysis shows 87.5% diesel oil, 1,4-dichlorobenzene (Surr, benzene, ethylbenzene and traces of toluene and xylene. The direct current (DC thermal plasma achieves 56.9 wt. % of diesel range oil (DRO, 37.8 wt. % gaseous products and minimal tar production. The direct current (DC thermal plasma shows reliability, better temperature control, and high thermal performance as well as the ability to work for long operation periods.

  19. MetRxn: a knowledgebase of metabolites and reactions spanning metabolic models and databases

    Directory of Open Access Journals (Sweden)

    Kumar Akhil

    2012-01-01

    Full Text Available Abstract Background Increasingly, metabolite and reaction information is organized in the form of genome-scale metabolic reconstructions that describe the reaction stoichiometry, directionality, and gene to protein to reaction associations. A key bottleneck in the pace of reconstruction of new, high-quality metabolic models is the inability to directly make use of metabolite/reaction information from biological databases or other models due to incompatibilities in content representation (i.e., metabolites with multiple names across databases and models, stoichiometric errors such as elemental or charge imbalances, and incomplete atomistic detail (e.g., use of generic R-group or non-explicit specification of stereo-specificity. Description MetRxn is a knowledgebase that includes standardized metabolite and reaction descriptions by integrating information from BRENDA, KEGG, MetaCyc, Reactome.org and 44 metabolic models into a single unified data set. All metabolite entries have matched synonyms, resolved protonation states, and are linked to unique structures. All reaction entries are elementally and charge balanced. This is accomplished through the use of a workflow of lexicographic, phonetic, and structural comparison algorithms. MetRxn allows for the download of standardized versions of existing genome-scale metabolic models and the use of metabolic information for the rapid reconstruction of new ones. Conclusions The standardization in description allows for the direct comparison of the metabolite and reaction content between metabolic models and databases and the exhaustive prospecting of pathways for biotechnological production. This ever-growing dataset currently consists of over 76,000 metabolites participating in more than 72,000 reactions (including unresolved entries. MetRxn is hosted on a web-based platform that uses relational database models (MySQL.

  20. Diffusion and reaction within porous packing media: a phenomenological model.

    Science.gov (United States)

    Jones, W L; Dockery, J D; Vogel, C R; Sturman, P J

    1993-04-25

    A phenomenological model has been developed to describe biomass distribution and substrate depletion in porous diatomaceous earth (DE) pellets colonized by Pseudomonas aeruginosa. The essential features of the model are diffusion, attachment and detachment to/from pore walls of the biomass, diffusion of substrate within the pellet, and external mass transfer of both substrate and biomass in the bulk fluid of a packed bed containing the pellets. A bench-scale reactor filled with DE pellets was inoculated with P. aeruginosa and operated in plug flow without recycle using a feed containing glucose as the limiting nutrient. Steady-state effluent glucose concentrations were measured at various residence times, and biomass distribution within the pellet was measured at the lowest residence time. In the model, microorganism/substrate kinetics and mass transfer characteristics were predicted from the literature. Only the attachment and detachment parameters were treated as unknowns, and were determined by fitting biomass distribution data within the pellets to the mathematical model. The rate-limiting step in substrate conversion was determined to be internal mass transfer resistance; external mass transfer resistance and microbial kinetic limitations were found to be nearly negligible. Only the outer 5% of the pellets contributed to substrate conversion.

  1. Reduced cost mission design using surrogate models

    Science.gov (United States)

    Feldhacker, Juliana D.; Jones, Brandon A.; Doostan, Alireza; Hampton, Jerrad

    2016-01-01

    This paper uses surrogate models to reduce the computational cost associated with spacecraft mission design in three-body dynamical systems. Sampling-based least squares regression is used to project the system response onto a set of orthogonal bases, providing a representation of the ΔV required for rendezvous as a reduced-order surrogate model. Models are presented for mid-field rendezvous of spacecraft in orbits in the Earth-Moon circular restricted three-body problem, including a halo orbit about the Earth-Moon L2 libration point (EML-2) and a distant retrograde orbit (DRO) about the Moon. In each case, the initial position of the spacecraft, the time of flight, and the separation between the chaser and the target vehicles are all considered as design inputs. The results show that sample sizes on the order of 102 are sufficient to produce accurate surrogates, with RMS errors reaching 0.2 m/s for the halo orbit and falling below 0.01 m/s for the DRO. A single function call to the resulting surrogate is up to two orders of magnitude faster than computing the same solution using full fidelity propagators. The expansion coefficients solved for in the surrogates are then used to conduct a global sensitivity analysis of the ΔV on each of the input parameters, which identifies the separation between the spacecraft as the primary contributor to the ΔV cost. Finally, the models are demonstrated to be useful for cheap evaluation of the cost function in constrained optimization problems seeking to minimize the ΔV required for rendezvous. These surrogate models show significant advantages for mission design in three-body systems, in terms of both computational cost and capabilities, over traditional Monte Carlo methods.

  2. Design of scaled down structural models

    Science.gov (United States)

    Simitses, George J.

    1994-07-01

    In the aircraft industry, full scale and large component testing is a very necessary, time consuming, and expensive process. It is essential to find ways by which this process can be minimized without loss of reliability. One possible alternative is the use of scaled down models in testing and use of the model test results in order to predict the behavior of the larger system, referred to herein as prototype. This viewgraph presentation provides justifications and motivation for the research study, and it describes the necessary conditions (similarity conditions) for two structural systems to be structurally similar with similar behavioral response. Similarity conditions provide the relationship between a scaled down model and its prototype. Thus, scaled down models can be used to predict the behavior of the prototype by extrapolating their experimental data. Since satisfying all similarity conditions simultaneously is in most cases impractical, distorted models with partial similarity can be employed. Establishment of similarity conditions, based on the direct use of the governing equations, is discussed and their use in the design of models is presented. Examples include the use of models for the analysis of cylindrical bending of orthotropic laminated beam plates, of buckling of symmetric laminated rectangular plates subjected to uniform uniaxial compression and shear, applied individually, and of vibrational response of the same rectangular plates. Extensions and future tasks are also described.

  3. Factors that influence spontaneous reporting of adverse drug reactions: a model centralized in the medical professional.

    Science.gov (United States)

    Herdeiro, María T; Polonia, Jorge; Gestal-Otero, Juan J; Figueiras, Adolfo

    2004-11-01

    The spontaneous reporting of adverse drug reactions (ADRs) through the yellow card and made concrete by the knowledge and attitudes of doctors, has been rousing a great deal of bibliographical interest in recent years. However, there does not seem to be any actual revision in the theme on which the theoretical models that explain the process of decision in reporting are proposed. In this work an explanatory model of the factors that condition reporting is proposed and a revision of the literature on the subject has also been carried out. The proposed model is centralized in the medical professional and it considers the habit of reporting as the result of the doctor's formation and his interaction with the environment. The combination of knowledge-attitudes-practices and the theory of the satisfaction of needs seemed very adequate for ADR systematization. The results also indicate that, to improve the participation of health professionals in surveillance systems through spontaneous reporting, it might be necessary to design combined strategies that modify both intrinsic (knowledge, attitudes) and extrinsic (relationship between health professionals and their patients, the national health system and pharmaceutical companies) factors.

  4. Nicotiana tabacum as model for ozone - plant surface reactions

    Science.gov (United States)

    Jud, Werner; Fischer, Lukas; Wohlfahrt, Georg; Tissier, Alain; Canaval, Eva; Hansel, Armin

    2015-04-01

    Elevated tropospheric ozone concentrations are considered a toxic threat to plants, responsible for global crop losses with associated economic costs of several billion dollars per year. The ensuing injuries have been related to the uptake of ozone through the stomatal pores and oxidative effects damaging the internal leaf tissue. A striking question of current research is the environment and plant specific partitioning of ozone loss between gas phase, stomatal or plant surface sink terms. Here we show results from ozone fumigation experiments using various Nicotiana Tabacum varieties, whose surfaces are covered with different amounts of unsaturated diterpenoids exuded by their glandular trichomes. Exposure to elevated ozone levels (50 to 150 ppbv) for 5 to 15 hours in an exceptionally clean cuvette system did neither result in a reduction of photosynthesis nor caused any visible leaf damage. Both these ozone induced stress effects have been observed previously in ozone fumigation experiments with the ozone sensitive tobacco line Bel-W3. In our case ozone fumigation was accompanied by a continuous release of oxygenated volatile organic compounds, which could be clearly associated to their condensed phase precursors for the first time. Gas phase reactions of ozone were avoided by choosing a high enough gas exchange rate of the plant cuvette system. In the case of the Ambalema variety, that is known to exude only the diterpenoid cis-abienol, ozone fumigation experiments yield the volatiles formaldehyde and methyl vinyl ketone (MVK). The latter could be unequivocally separated from isomeric methacrolein (MACR) by the aid of a Selective Reagent Ion Time-of-Flight Mass Spectrometer (SRI-ToF-MS), which was switched every six minutes from H3O+ to NO+ primary ion mode and vice versa. Consistent with the picture of an ozone protection mechanism caused by reactive diterpenoids at the leaf surface are the results from dark-light experiments. The ozone loss obtained from the

  5. Perceiving design as modelling: A cybernetic systems perspective

    DEFF Research Database (Denmark)

    Maier, Anja; Wynn, David C.; Howard, Thomas J.

    2014-01-01

    The creation and use of models is central to engineering design, to the extent that designing might be perceived as a propagation from model to model and modelling may be described as the language of the designer (the terms product model and artefact model are used synonymously throughout this ch...

  6. Implications of small water leak reactions on sodium heated steam generator design

    Energy Technology Data Exchange (ETDEWEB)

    Smedley, J A

    1975-07-01

    Various types of sodium water reactions have been looked on as possibly causing hazard conditions in sodium heated steam generator units ranging from the very improbable boiler tube double ended guillotine fracture to the almost certain occurrence of micro-leaks. Within this range small water leaks reactions have attracted particular interest and the present paper looks at the principles of associating the reactions with detection and protection systems for Commercial Fast Reactors. A method is developed for assessing whether adequate protection has been provided against the effects of small water leak reactions in a steam generator unit. (author)

  7. Dynamic Characteristics and Model for Centralization Reaction of Acidic Tailings From Heap Leaching of Uranium Ore

    International Nuclear Information System (INIS)

    Ding Dexin; Liu Yulong; Li Guangyue; Wang Youtuan

    2010-01-01

    Centralization tests were carried out on acidic tailings from heap leaching of uranium ore by using CaO, NaOH and NH 4 OH. The variations of pH with time were measured for the three centralization systems and the dynamic models for the systems were set up by regressing the measured data. The centralization process consists of the fast reaction phase representing the reaction between the centralization agent and the acid on the surface of the tailing's particles and the slow diffusion-reaction phase representing the diffusion-reaction between the centralization agent and the acid within the tailing's particles. The non-linear coupling and feedback function model for the diffusion-reaction of the centralization agent can reflect the process and mode of the centralization reaction. There is a non-linear oscillation in the variation of pH within the centralization systems. The dynamic model for the tailing's centralization reaction can fit the pH variation within the centralization systems. (authors)

  8. The Coherent Flame Model for Turbulent Chemical Reactions

    Science.gov (United States)

    1977-01-01

    numerical integration of the resulting differential equations. The model predicts the flame length and superficial comparison with experiments suggest a...value for the single universal constant. The theory correctly predicts the change of flame length with changes in stoich- iometric ratio for the...indicate the X will be some where between 0.1 and 0.5. Figure 13 is presented to show the effect of equivalence ratio, , on the flame length when the

  9. Hopf bifurcation in a delayed reaction-diffusion-advection population model

    Science.gov (United States)

    Chen, Shanshan; Lou, Yuan; Wei, Junjie

    2018-04-01

    In this paper, we investigate a reaction-diffusion-advection model with time delay effect. The stability/instability of the spatially nonhomogeneous positive steady state and the associated Hopf bifurcation are investigated when the given parameter of the model is near the principle eigenvalue of an elliptic operator. Our results imply that time delay can make the spatially nonhomogeneous positive steady state unstable for a reaction-diffusion-advection model, and the model can exhibit oscillatory pattern through Hopf bifurcation. The effect of advection on Hopf bifurcation values is also considered, and our results suggest that Hopf bifurcation is more likely to occur when the advection rate increases.

  10. DEPENDENCE OF X-RAY BURST MODELS ON NUCLEAR REACTION RATES

    Energy Technology Data Exchange (ETDEWEB)

    Cyburt, R. H.; Keek, L.; Schatz, H. [National Superconducting Cyclotron Laboratory, Michigan State University, East Lansing, MI 48824 (United States); Amthor, A. M. [Department of Physics and Astronomy, Bucknell University, Lewisburg, PA 17837 (United States); Heger, A.; Meisel, Z.; Smith, K. [Joint Institute for Nuclear Astrophysics (JINA), Michigan State University, East Lansing, MI 48824 (United States); Johnson, E. [Department of Physics and Astronomy, Michigan State University, East Lansing, MI 48824 (United States)

    2016-10-20

    X-ray bursts are thermonuclear flashes on the surface of accreting neutron stars, and reliable burst models are needed to interpret observations in terms of properties of the neutron star and the binary system. We investigate the dependence of X-ray burst models on uncertainties in (p, γ ), ( α , γ ), and ( α , p) nuclear reaction rates using fully self-consistent burst models that account for the feedbacks between changes in nuclear energy generation and changes in astrophysical conditions. A two-step approach first identified sensitive nuclear reaction rates in a single-zone model with ignition conditions chosen to match calculations with a state-of-the-art 1D multi-zone model based on the Kepler stellar evolution code. All relevant reaction rates on neutron-deficient isotopes up to mass 106 were individually varied by a factor of 100 up and down. Calculations of the 84 changes in reaction rate with the highest impact were then repeated in the 1D multi-zone model. We find a number of uncertain reaction rates that affect predictions of light curves and burst ashes significantly. The results provide insights into the nuclear processes that shape observables from X-ray bursts, and guidance for future nuclear physics work to reduce nuclear uncertainties in X-ray burst models.

  11. Macrophage reaction against biomaterials in the mouse model - Phenotypes, functions and markers.

    Science.gov (United States)

    Klopfleisch, R

    2016-10-01

    The foreign body reaction (FBR) is a response of the host tissue against more or less degradation-resistant foreign macromolecular material. The reaction is divided into five different phases which involve most aspects of the innate and the adaptive immune system: protein adsorption, acute and chronic inflammation, foreign body giant cell formation and fibrosis. It is long known, that macrophages play a central role in all of these phases except for protein adsorption. Initially it was believed that the macrophage driven FBR has a complete negative effect on biocompatibility. Recent progress in biomaterial and macrophage research however describe macrophages as more than pure antigen phagocytosing and presenting cells and thus pro-inflammatory cells involved in biomaterial encapsulation and failure. Quite contrary, both, pro-inflammatory M1 macrophages, the diverse regulatory M2 macrophage subtypes and even foreign body giant cells (FBGC) are after necessary for integration of non-degradable biomaterials and degradation and replacement of degradable biomaterials. This review gives a comprehensive overview on the taxonomy of the currently known macrophage subtypes. Their diverging functions, metabolism and markers are summarized and the relevance of this more diverse macrophage picture for the design of biomaterials is shortly discussed. The view on role of macrophages in the foreign body reaction against biomaterials is rapidly changing. Despite the initial idea that macrophage are mainly involved in undesired degradation and biomaterial rejection it becomes now clear that they are nevertheless necessary for proper integration of non-degradable biomaterials and degradation of placeholder, degradable biomaterials. As a pathologist I experienced a lack on a good summary on the current taxonomy, functions and phenotypes of macrophages in my recent projects on the biocompatibility of biomaterials in the mouse model. The submitted review therefore intends to gives a

  12. Reference Model 2: "Rev 0" Rotor Design

    Energy Technology Data Exchange (ETDEWEB)

    Barone, Matthew F. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Berg, Jonathan Charles [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Griffith, Daniel [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2011-12-01

    The preliminary design for a three-bladed cross-flow rotor for a reference marine hydrokinetic turbine is presented. A rotor performance design code is described, along with modifications to the code to allow prediction of blade support strut drag as well as interference between two counter-rotating rotors. The rotor is designed to operate in a reference site corresponding to a riverine environment. Basic rotor performance and rigid-body loads calculations are performed to size the rotor elements and select the operating speed range. The preliminary design is verified with a simple finite element model that provides estimates of bending stresses during operation. A concept for joining the blades and support struts is developed and analyzed with a separate finite element analysis. Rotor mass, production costs, and annual energy capture are estimated in order to allow calculations of system cost-of-energy. Evaluation Only. Created with Aspose.Pdf.Kit. Copyright 2002-2011 Aspose Pty Ltd Evaluation Only. Created with Aspose.Pdf.Kit. Copyright 2002-2011 Aspose Pty Ltd

  13. Reaction network modelling for kinetic parameters of pyrolytic reactions of CHON extractants in nuclear fuel processing waste management. Contributed Paper IT-07

    International Nuclear Information System (INIS)

    Gaikar, Vilas G.; Thaore, Vaishali

    2014-01-01

    The recovery and purification of plutonium (Pu) from uranium (U) and of U from Thorium (Th) in spent nuclear fuel reprocessing is accomplished by processes that employ organophosphorous compounds as extractants.The main objective of the present work was to develop a suitable kinetic model and to determine the kinetic parameters of the set of reactions involved in the pyrolysis of amides by fitting the experimental data in the reaction network model. The experimental data and analysis are expected to be useful in the steam pyrolysis of amide waste in fuel reprocessing in the nuclear industry. The basic approach was to understand the reaction mechanism of the steam pyrolysis of amides and then to estimate the reaction rate constants for the generation and consumption of different species by solving the model equations, allowing for the determination of important species in the reaction network

  14. Models and Modelling Tools for Chemical Product and Process Design

    DEFF Research Database (Denmark)

    Gani, Rafiqul

    2016-01-01

    The design, development and reliability of a chemical product and the process to manufacture it, need to be consistent with the end-use characteristics of the desired product. One of the common ways to match the desired product-process characteristics is through trial and error based experiments......-based framework is that in the design, development and/or manufacturing of a chemical product-process, the knowledge of the applied phenomena together with the product-process design details can be provided with diverse degrees of abstractions and details. This would allow the experimental resources...... to be employed for validation and fine-tuning of the solutions from the model-based framework, thereby, removing the need for trial and error experimental steps. Also, questions related to economic feasibility, operability and sustainability, among others, can be considered in the early stages of design. However...

  15. Modeling Color Difference for Visualization Design.

    Science.gov (United States)

    Szafir, Danielle Albers

    2018-01-01

    Color is frequently used to encode values in visualizations. For color encodings to be effective, the mapping between colors and values must preserve important differences in the data. However, most guidelines for effective color choice in visualization are based on either color perceptions measured using large, uniform fields in optimal viewing environments or on qualitative intuitions. These limitations may cause data misinterpretation in visualizations, which frequently use small, elongated marks. Our goal is to develop quantitative metrics to help people use color more effectively in visualizations. We present a series of crowdsourced studies measuring color difference perceptions for three common mark types: points, bars, and lines. Our results indicate that peoples' abilities to perceive color differences varies significantly across mark types. Probabilistic models constructed from the resulting data can provide objective guidance for designers, allowing them to anticipate viewer perceptions in order to inform effective encoding design.

  16. MRE: a web tool to suggest foreign enzymes for the biosynthesis pathway design with competing endogenous reactions in mind

    KAUST Repository

    Kuwahara, Hiroyuki; Alazmi, Meshari; Cui, Xuefeng; Gao, Xin

    2016-01-01

    To rationally design a productive heterologous biosynthesis system, it is essential to consider the suitability of foreign reactions for the specific endogenous metabolic infrastructure of a host. We developed a novel web server, called MRE, which, for a given pair of starting and desired compounds in a given chassis organism, ranks biosynthesis routes from the perspective of the integration of new reactions into the endogenous metabolic system. For each promising heterologous biosynthesis pathway, MRE suggests actual enzymes for foreign metabolic reactions and generates information on competing endogenous reactions for the consumption of metabolites. These unique, chassis-centered features distinguish MRE from existing pathway design tools and allow synthetic biologists to evaluate the design of their biosynthesis systems from a different angle. By using biosynthesis of a range of high-value natural products as a case study, we show that MRE is an effective tool to guide the design and optimization of heterologous biosynthesis pathways. The URL of MRE is http://www.cbrc.kaust.edu.sa/mre/.

  17. MRE: a web tool to suggest foreign enzymes for the biosynthesis pathway design with competing endogenous reactions in mind

    KAUST Repository

    Kuwahara, Hiroyuki

    2016-04-29

    To rationally design a productive heterologous biosynthesis system, it is essential to consider the suitability of foreign reactions for the specific endogenous metabolic infrastructure of a host. We developed a novel web server, called MRE, which, for a given pair of starting and desired compounds in a given chassis organism, ranks biosynthesis routes from the perspective of the integration of new reactions into the endogenous metabolic system. For each promising heterologous biosynthesis pathway, MRE suggests actual enzymes for foreign metabolic reactions and generates information on competing endogenous reactions for the consumption of metabolites. These unique, chassis-centered features distinguish MRE from existing pathway design tools and allow synthetic biologists to evaluate the design of their biosynthesis systems from a different angle. By using biosynthesis of a range of high-value natural products as a case study, we show that MRE is an effective tool to guide the design and optimization of heterologous biosynthesis pathways. The URL of MRE is http://www.cbrc.kaust.edu.sa/mre/.

  18. Use of shell model calculations in R-matrix studies of neutron-induced reactions

    International Nuclear Information System (INIS)

    Knox, H.D.

    1986-01-01

    R-matrix analyses of neutron-induced reactions for many of the lightest p-shell nuclei are difficult due to a lack of distinct resonance structure in the reaction cross sections. Initial values for the required R-matrix parameters, E,sub(lambda) and γsub(lambdac) for states in the compound system, can be obtained from shell model calculations. In the present work, the results of recent shell model calculations for the lithium isotopes have been used in R-matrix analyses of 6 Li+n and 7 Li+n reactions for E sub(n) 7 Li and 8 Li on the 6 Li+n and 7 Li+n reaction mechanisms and cross sections are discussed. (author)

  19. Automating risk analysis of software design models.

    Science.gov (United States)

    Frydman, Maxime; Ruiz, Guifré; Heymann, Elisa; César, Eduardo; Miller, Barton P

    2014-01-01

    The growth of the internet and networked systems has exposed software to an increased amount of security threats. One of the responses from software developers to these threats is the introduction of security activities in the software development lifecycle. This paper describes an approach to reduce the need for costly human expertise to perform risk analysis in software, which is common in secure development methodologies, by automating threat modeling. Reducing the dependency on security experts aims at reducing the cost of secure development by allowing non-security-aware developers to apply secure development with little to no additional cost, making secure development more accessible. To automate threat modeling two data structures are introduced, identification trees and mitigation trees, to identify threats in software designs and advise mitigation techniques, while taking into account specification requirements and cost concerns. These are the components of our model for automated threat modeling, AutSEC. We validated AutSEC by implementing it in a tool based on data flow diagrams, from the Microsoft security development methodology, and applying it to VOMS, a grid middleware component, to evaluate our model's performance.

  20. The mineralogic evolution of the Martian surface through time: Implications from chemical reaction path modeling studies

    Science.gov (United States)

    Plumlee, G. S.; Ridley, W. I.; Debraal, J. D.; Reed, M. H.

    1993-01-01

    Chemical reaction path calculations were used to model the minerals that might have formed at or near the Martian surface as a result of volcano or meteorite impact driven hydrothermal systems; weathering at the Martian surface during an early warm, wet climate; and near-zero or sub-zero C brine-regolith reactions in the current cold climate. Although the chemical reaction path calculations carried out do not define the exact mineralogical evolution of the Martian surface over time, they do place valuable geochemical constraints on the types of minerals that formed from an aqueous phase under various surficial and geochemically complex conditions.

  1. Quantum-chemical study of halogenophyl interactions. 2. Modelling of halogenophyl reactions with participation chlorophosphonium

    International Nuclear Information System (INIS)

    Kobychev, V.B.; Virkovskaya, N.M.; Timokhin, B.V.; Golubin, A.I.

    1997-01-01

    Calculations of the model reactions (P(CH 3 ) n Cl 4-n + +Hlg - →P(CH 3 ) n Cl 3-n +Cl+Hg (Hlg=Cl, Br, I; n=0,1,2). It is shown that chlorine atom is a preferable object. The calculated heat of alogenophyl reactions is the highest one for PCl 4 + and decreases by substitution of chlorine atoms through methyl groups. The potential curves for all reactions contain the minima, corresponding to the complexes with the linear triad P-Cl-Hlg

  2. Kinetics of heterogeneous chemical reactions: a theoretical model for the accumulation of pesticides in soil.

    Science.gov (United States)

    Lin, S H; Sahai, R; Eyring, H

    1971-04-01

    A theoretical model for the accumulation of pesticides in soil has been proposed and discussed from the viewpoint of heterogeneous reaction kinetics with a basic aim to understand the complex nature of soil processes relating to the environmental pollution. In the bulk of soil, the pesticide disappears by diffusion and a chemical reaction; the rate processes considered on the surface of soil are diffusion, chemical reaction, vaporization, and regular pesticide application. The differential equations involved have been solved analytically by the Laplace-transform method.

  3. KEMOD: A mixed chemical kinetic and equilibrium model of aqueous and solid phase geochemical reactions

    International Nuclear Information System (INIS)

    Yeh, G.T.; Iskra, G.A.

    1995-01-01

    This report presents the development of a mixed chemical Kinetic and Equilibrium MODel in which every chemical species can be treated either as a equilibrium-controlled or as a kinetically controlled reaction. The reaction processes include aqueous complexation, adsorption/desorption, ion exchange, precipitation/dissolution, oxidation/reduction, and acid/base reactions. Further development and modification of KEMOD can be made in: (1) inclusion of species switching solution algorithms, (2) incorporation of the effect of temperature and pressure on equilibrium and rate constants, and (3) extension to high ionic strength

  4. Application of Box-Behnken design in the optimization of catalytic behavior of a new mixed chelate of copper (II) complex in chemiluminescence reaction of luminol

    International Nuclear Information System (INIS)

    Khajvand, Tahereh; Chaichi, Mohammad Javad; Nazari, OmLeila; Golchoubian, Hamid

    2011-01-01

    In this work, we observed an enhancement of chemiluminescence (CL) emission of luminol when a new mixed chelate of copper complex (N-(2-(2-aminoethylamino)ethyl)-1H-pyrrole-2-carboxamide-Cu(II)) was mixed with a solution containing luminol in methanol/water. The Box-Behnken design matrix and response surface methodology (RSM) have been applied to design the experiments to evaluate the interactive effects of the three most important operating variables-luminol (10 -4 -10 -2 M), fluorescein (10 -5 -10 -3 M) and hydrogen peroxide (1-3 M) concentrations on the CL emission of luminol. The total 15 experiments were conducted in the present study towards the construction of a quadratic model. Independent variables luminol and hydrogen peroxide have significant value P F less than 0.0500 indicate that model terms are significant for the CL emission of luminol. The regression equation coefficients were calculated and the data fitted to a second-order polynomial equation for CL emission of luminol. The new introduced inorganic catalyst of luminol CL reaction can be effect more than that of the common ones such as potassium hexacyanoferrate (III) and copper (II) acetate. - Research highlights: → In this study we introduce a new mixed chelate of copper complex as a catalyst of luminol chemiluminescence (CL) reaction. → The copper complex (N-(2-(2-aminoethylamino)ethyl)-1H-pyrrole-2-carboxamide-Cu(II)) catalyst luminol reaction more than that of copper acetate and potassium hexacyanoferrate (III). → The Box-Behnken design matrix and response surface methodology are used for prediction of CL intensity of luminol. → There are good correlation between experimental and expected CL intensity that predicted by the theoretical model. → Fluorescein used as a fluorescer in the luminol CL reaction in presence of the new catalyst.

  5. Dynamic Analysis of a Reaction-Diffusion Rumor Propagation Model

    Science.gov (United States)

    Zhao, Hongyong; Zhu, Linhe

    2016-06-01

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

  6. Modelling the monetary policy reaction function of the Colombian Central Bank

    OpenAIRE

    Otero, Jesus; Ramírez, Manuel

    2008-01-01

    This paper proposes a simple Ordered Probit model to analyse the monetary policy reaction function of the Colombian Central Bank. There is evidence that the reaction function is asymmetric, in the sense that the Bank increases the Bank rate when the gap between observed inflation and the inflation target (lagged once) is positive, but it does not reduce the Bank rate when the gap is negative. This behaviour suggests that the Bank is more interested in fulfilling the announced inflation target...

  7. A minimally-resolved immersed boundary model for reaction-diffusion problems

    OpenAIRE

    Pal Singh Bhalla, A; Griffith, BE; Patankar, NA; Donev, A

    2013-01-01

    We develop an immersed boundary approach to modeling reaction-diffusion processes in dispersions of reactive spherical particles, from the diffusion-limited to the reaction-limited setting. We represent each reactive particle with a minimally-resolved "blob" using many fewer degrees of freedom per particle than standard discretization approaches. More complicated or more highly resolved particle shapes can be built out of a collection of reactive blobs. We demonstrate numerically that the blo...

  8. Quantum chemical modeling of enzymatic reactions: the case of 4-oxalocrotonate tautomerase.

    Science.gov (United States)

    Sevastik, Robin; Himo, Fahmi

    2007-12-01

    The reaction mechanism of 4-oxalocrotonate tautomerase (4-OT) is studied using the density functional theory method B3LYP. This enzyme catalyzes the isomerisation of unconjugated alpha-keto acids to their conjugated isomers. Two different quantum chemical models of the active site are devised and the potential energy curves for the reaction are computed. The calculations support the proposed reaction mechanism in which Pro-1 acts as a base to shuttle a proton from the C3 to the C5 position of the substrate. The first step (proton transfer from C3 to proline) is shown to be the rate-limiting step. The energy of the charge-separated intermediate (protonated proline-deprotonated substrate) is calculated to be quite low, in accordance with measured pKa values. The results of the two models are used to evaluate the methodology employed in modeling enzyme active sites using quantum chemical cluster models.

  9. Persuasive Game Design : A model and its definitions

    NARCIS (Netherlands)

    Visch, V.T.; Vegt, N.J.H.; Anderiesen, H.; Van der Kooij, K.

    2013-01-01

    The following position paper proposes a general theoretical model for persuasive game design. This model combines existing theories on persuasive technology, serious gaming, and gamification. The model is based on user experience, gamification design, and transfer effects.

  10. HELP: a model for evaluating the feasibility of using various chemical reaction systems as electronic lasers

    Energy Technology Data Exchange (ETDEWEB)

    Herbelin, J M; Cohen, N

    1975-09-01

    An analytical model for estimating the minimum requirements of a chemically pumped electronic laser is developed. From a knowledge of the basic spectroscopic and thermodynamic properties of a particular reaction, the model can quickly classify the system in accordance with the feasibility of generating stimulated emission at different possible wavelengths. Sample calculations of the reactions of barium atoms with nitrous oxide and nitrogen dioxide indicate that the model is sufficiently sensitive to distinguish between very similar systems and, therefore, should be useful in providing classification criteria in the search for a chemically pumped electronic laser.

  11. Model calculations of excitation functions of neutron-induced reactions on Rh

    International Nuclear Information System (INIS)

    Strohmaier, Brigitte

    1995-01-01

    Cross sections of neutron-induced reactions on 103 Rh have been calculated by means of the statistical model and the coupled-channels optical model for incident-neutron energies up to 30 MeV. The incentive for this study was a new measurement of the 103 Rh(n, n') 103m Rh cross section which will - together with the present calculations -enter into a dosimetry-reaction evaluation. The validation of the model parameters relied on nuclear-structure data as far as possible. (author)

  12. Model of designating the critical damages

    Directory of Open Access Journals (Sweden)

    Zwolińska Bożena

    2017-06-01

    Full Text Available The article consists of two parts which make for an integral body. This article depicts the method of designating the critical damages in accordance with lean maintenance method. Author considered exemplary production system (serial-parallel in which in time Δt appeared a damage on three different objects. Article depicts the mathematical model which enables determination of an indicator called “prioritized digit of the device”. In the developed model there were considered some parameters: production abilities of devices, existence of potential vicarious devices, position of damage in the production stream based on the capacity of operational buffers, time needed to remove the damages and influence of damages to the finalization of customers’ orders – CEF indicator.

  13. Digital Modeling and Shaping of Design Practices

    DEFF Research Database (Denmark)

    Reijonen, Satu

    This paper focuses on the role of digital modeling in shaping coordinative practices between architects and energy engineers in construction design. The paper presents a case study of the use of an energy performance calculation programme, a numeric digital modeling tool, that not only enables...... coordination between the two communities but also shapes coordinative practices around the emerging building. The paper draws on two interlinked strands of literature that have engaged in the role of material artefacts in the social: the entanglement of technology in organizing and management (Orlikowski 2000......, 2010), and the socio-material constructivist studies of technology (Akrich 1992, Akrich et al. 2000, Latour 1991). The programme influences the coordinative practices in following ways: it shapes the modus of interaction between energy engineers and architects and enforces particular jurisdictional...

  14. Effect of known clad and pellet reactions on the GEC ESL design of dry vault store

    International Nuclear Information System (INIS)

    Wheeler, D.

    1984-01-01

    The more important clad and pellet reactions and their temperature dependence are briefly reviewed, followed by an outline of the economical GEC ESL interim spent fuel storage concept that highlights: The ability of the concept to reduce the temperature of the fuel to values where the clad and pellet reactions are minimal. The containment philosophy that enables any consequences of the reactions to be safely retained to ALARA principles. The maintenance of an air storage environment that can never be lost. The utilisation of passive, naturally induced cooling regimes. The ability to continuously monitor for long-term degradation, together with ease of inspection at any time during storage

  15. The influence of gas–solid reaction kinetics in models of thermochemical heat storage under monotonic and cyclic loading

    International Nuclear Information System (INIS)

    Nagel, T.; Shao, H.; Roßkopf, C.; Linder, M.; Wörner, A.; Kolditz, O.

    2014-01-01

    Highlights: • Detailed analysis of cyclic and monotonic loading of thermochemical heat stores. • Fully coupled reactive heat and mass transport. • Reaction kinetics can be simplified in systems limited by heat transport. • Operating lines valid during monotonic and cyclic loading. • Local integral degree of conversion to capture heterogeneous material usage. - Abstract: Thermochemical reactions can be employed in heat storage devices. The choice of suitable reactive material pairs involves a thorough kinetic characterisation by, e.g., extensive thermogravimetric measurements. Before testing a material on a reactor level, simulations with models based on the Theory of Porous Media can be used to establish its suitability. The extent to which the accuracy of the kinetic model influences the results of such simulations is unknown yet fundamental to the validity of simulations based on chemical models of differing complexity. In this article we therefore compared simulation results on the reactor level based on an advanced kinetic characterisation of a calcium oxide/hydroxide system to those obtained by a simplified kinetic model. Since energy storage is often used for short term load buffering, the internal reactor behaviour is analysed under cyclic partial loading and unloading in addition to full monotonic charge/discharge operation. It was found that the predictions by both models were very similar qualitatively and quantitatively in terms of thermal power characteristics, conversion profiles, temperature output, reaction duration and pumping powers. Major differences were, however, observed for the reaction rate profiles themselves. We conclude that for systems not limited by kinetics the simplified model seems sufficient to estimate the reactor behaviour. The degree of material usage within the reactor was further shown to strongly vary under cyclic loading conditions and should be considered when designing systems for certain operating regimes

  16. Coupled enzyme reactions performed in heterogeneous reaction media: experiments and modeling for glucose oxidase and horseradish peroxidase in a PEG/citrate aqueous two-phase system.

    Science.gov (United States)

    Aumiller, William M; Davis, Bradley W; Hashemian, Negar; Maranas, Costas; Armaou, Antonios; Keating, Christine D

    2014-03-06

    The intracellular environment in which biological reactions occur is crowded with macromolecules and subdivided into microenvironments that differ in both physical properties and chemical composition. The work described here combines experimental and computational model systems to help understand the consequences of this heterogeneous reaction media on the outcome of coupled enzyme reactions. Our experimental model system for solution heterogeneity is a biphasic polyethylene glycol (PEG)/sodium citrate aqueous mixture that provides coexisting PEG-rich and citrate-rich phases. Reaction kinetics for the coupled enzyme reaction between glucose oxidase (GOX) and horseradish peroxidase (HRP) were measured in the PEG/citrate aqueous two-phase system (ATPS). Enzyme kinetics differed between the two phases, particularly for the HRP. Both enzymes, as well as the substrates glucose and H2O2, partitioned to the citrate-rich phase; however, the Amplex Red substrate necessary to complete the sequential reaction partitioned strongly to the PEG-rich phase. Reactions in ATPS were quantitatively described by a mathematical model that incorporated measured partitioning and kinetic parameters. The model was then extended to new reaction conditions, i.e., higher enzyme concentration. Both experimental and computational results suggest mass transfer across the interface is vital to maintain the observed rate of product formation, which may be a means of metabolic regulation in vivo. Although outcomes for a specific system will depend on the particulars of the enzyme reactions and the microenvironments, this work demonstrates how coupled enzymatic reactions in complex, heterogeneous media can be understood in terms of a mathematical model.

  17. Aromatic products from reaction of lignin model compounds with UV-alkaline peroxide

    International Nuclear Information System (INIS)

    Sun, Y.P.; Wallis, A.F.A.; Nguyen, K.L.

    1997-01-01

    A series of guaiacyl and syringyl lignin model compounds and their methylated analogues were reacted with alkaline hydrogen peroxide while irradiating with UV light at 254 nm. The aromatic products obtained were investigated by gas chromatography-mass spectrometry (GC-MS). Guaiacol, syringol and veratrol gave no detectable aromatic products. However, syringol methyl ether gave small amounts of aromatic products, resulting from ring substitution and methoxyl displacement by hydroxyl radicals. Reaction of vanillin and syringaldehyde gave the Dakin reaction products, methoxy-1,4-hydroquinones, while reaction of their methyl ethers yielded benzoic acids. Acetoguaiacone, acetosyringone and their methyl ethers afforded several hydroxylated aromatic products, but no aromatic products were identified in the reaction mixtures from guaiacylpropane and syringylpropane. In contrast, veratrylpropane gave a mixture from which 17 aromatic hydroxylated compounds were identified. It is concluded that for phenolic lignin model compounds, particularly those possessing electrondonating aromatic ring substituents, ring-cleavage reactions involving superoxide radical anions are dominant, whereas for non-phenolic lignin models, hydroxylation reactions through attack of hydroxyl radicals prevail

  18. SOCON: a computer model for analyzing the behavior of sodium-concrete reactions

    International Nuclear Information System (INIS)

    Nguyen, D.G.; Muhlestein, L.D.

    1985-03-01

    Guided by experimental evidence available to date, ranging from basic laboratory studies to large scale tests, a mechanistic computer model (the SOCON model) has been developed to analyze the behavior of SOdium-CONcrete reactions. The model accounts for the thermal, chemical and mechanical phenomena which interact to determine the consequences of the reactions. Reaction limiting mechanisms could be any process which reduces water release and sodium transport to fresh concrete; the buildup of the inert reaction product layer would increase the resistance to sodium transport; water dry-out would decrease the bubble agitation transport mechanism. However, stress-induced failure of concrete, such as spalling, crushing and cracking, and a massive release of gaseous products (hydrogen, water vapor and CO 2 ) would increase the transport of sodium to the reaction zone. The results of SOCON calculations are in excellent agreement with measurements obtained from large-scale sodium-limestone concrete reaction tests of duration up to 100 hours conducted at the Hanford Engineering Development Laboratory. 8 refs., 7 figs

  19. Finite element modeling of contaminant transport in soils including the effect of chemical reactions.

    Science.gov (United States)

    Javadi, A A; Al-Najjar, M M

    2007-05-17

    The movement of chemicals through soils to the groundwater is a major cause of degradation of water resources. In many cases, serious human and stock health implications are associated with this form of pollution. Recent studies have shown that the current models and methods are not able to adequately describe the leaching of nutrients through soils, often underestimating the risk of groundwater contamination by surface-applied chemicals, and overestimating the concentration of resident solutes. Furthermore, the effect of chemical reactions on the fate and transport of contaminants is not included in many of the existing numerical models for contaminant transport. In this paper a numerical model is presented for simulation of the flow of water and air and contaminant transport through unsaturated soils with the main focus being on the effects of chemical reactions. The governing equations of miscible contaminant transport including advection, dispersion-diffusion and adsorption effects together with the effect of chemical reactions are presented. The mathematical framework and the numerical implementation of the model are described in detail. The model is validated by application to a number of test cases from the literature and is then applied to the simulation of a physical model test involving transport of contaminants in a block of soil with particular reference to the effects of chemical reactions. Comparison of the results of the numerical model with the experimental results shows that the model is capable of predicting the effects of chemical reactions with very high accuracy. The importance of consideration of the effects of chemical reactions is highlighted.

  20. Bifurcation Analysis of Gene Propagation Model Governed by Reaction-Diffusion Equations

    Directory of Open Access Journals (Sweden)

    Guichen Lu

    2016-01-01

    Full Text Available We present a theoretical analysis of the attractor bifurcation for gene propagation model governed by reaction-diffusion equations. We investigate the dynamical transition problems of the model under the homogeneous boundary conditions. By using the dynamical transition theory, we give a complete characterization of the bifurcated objects in terms of the biological parameters of the problem.

  1. The hydration of slag, part 2: reaction models for blended cement

    NARCIS (Netherlands)

    Chen, Wei; Brouwers, H.J.H.

    2007-01-01

    The hydration of slag-blended cement is studied by considering the interaction between the hydrations of slag and Portland cement clinker. Three reaction models for the slag-blended cement are developed based on stoichiometric calculations. These models correlate the compositions of the unhydrated

  2. Models based on multichannel R-matrix theory for evaluating light element reactions

    International Nuclear Information System (INIS)

    Dodder, D.C.; Hale, G.M.; Nisley, R.A.; Witte, K.; Young, P.G.

    1975-01-01

    Multichannel R-matrix theory has been used as a basis for models for analysis and evaluation of light nuclear systems. These models have the characteristic that data predictions can be made utilizing information derived from other reactions related to the one of primary interest. Several examples are given where such an approach is valid and appropriate. (auth.)

  3. A kinetic model for the glucose/glycine Maillard reaction pathways

    NARCIS (Netherlands)

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

    2005-01-01

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

  4. Modelling of chalcopyrite oxidation reactions in the Outokumpu flash smelting process

    Energy Technology Data Exchange (ETDEWEB)

    Ahokainen, T.; Jokilaakso, A. [Helsinki Univ. of Technology, Otaniemi (Finland)

    1996-12-31

    A mathematical model for simulating oxidation reactions of chalcopyrite particles together with momentum, heat and mass transfer between particle and gas phase in a flash smelting furnace reaction shaft is presented. In simulation, the equations governing the gas flow are solved numerically with a commercial fluid flow package, Phoenics. The particle phase is introduced into the gas flow by a Particle Source In Cell (PSIC) - technique, where a number of discrete particles is tracked in a gas flow and the relevant source terms for momentum, mass, and heat transfer are added to the gas phase equations. The gas phase equations used are elliptic in nature and the fluid turbulence is described by the (k-{epsilon}) -model. Thermal gas phase radiation is simulated with a six-flux radiation model. The chemical reactions of concentrate particles are assumed to happen at two sharp interfaces, and a shrinking core model is applied to describe the mass transfer of chemical species through the reaction product layer. In a molten state, the oxygen consumption is controlled by a film penetration concept. The reacting concentrate particles are a mixture of chalcopyrite and silica. Also a certain amount of pure inert silica is fed to the process as flux. In the simulations the calculation domain includes the concentrate burner and a cylindrical reaction shaft of an industrial scale flash smelting furnace. Some examples about the simulations carried out by the combustion model are presented. (author)

  5. Role of delta excitations in pion-, photon- and nucleon-nucleus reactions studied with microscopic models

    International Nuclear Information System (INIS)

    Engel, A.

    1995-01-01

    Delta excitation plays a prominent role in intermediate heavy reactions. In this paper, comment is made on the calculations done for pion-, photon- and nucleon-nucleus reactions using the Boltzmann-Uehling-Uhlenbeck (BUU) model and the antisymmetrized molecular dynamics (AMD) model. First, it is recalled how to include delta degrees in microscopic models in general. Then, the comparison of the microscopic calculation performed by the author with the experimental data is presented. Deltas in microscopic models are discussed. Pion-nucleus reactions have been studied since pion beams became available, especially for exploring the delta resonance in a nuclear medium. The dependence of pion absorption cross section on incident pion energy is shown. The photon-induced pion production in the resonance energy region was studied with the BUU model. The calculated results of neutral pion photo-production are shown. In both inelastic proton scattering and (p,n) charge exchange reaction, the excitation of delta resonance can be observed clearly in the experimental data. The results of the AMD calculation for 12 C(p,p') reaction are shown. (K.I.)

  6. Modelling of chalcopyrite oxidation reactions in the Outokumpu flash smelting process

    Energy Technology Data Exchange (ETDEWEB)

    Ahokainen, T; Jokilaakso, A [Helsinki Univ. of Technology, Otaniemi (Finland)

    1997-12-31

    A mathematical model for simulating oxidation reactions of chalcopyrite particles together with momentum, heat and mass transfer between particle and gas phase in a flash smelting furnace reaction shaft is presented. In simulation, the equations governing the gas flow are solved numerically with a commercial fluid flow package, Phoenics. The particle phase is introduced into the gas flow by a Particle Source In Cell (PSIC) - technique, where a number of discrete particles is tracked in a gas flow and the relevant source terms for momentum, mass, and heat transfer are added to the gas phase equations. The gas phase equations used are elliptic in nature and the fluid turbulence is described by the (k-{epsilon}) -model. Thermal gas phase radiation is simulated with a six-flux radiation model. The chemical reactions of concentrate particles are assumed to happen at two sharp interfaces, and a shrinking core model is applied to describe the mass transfer of chemical species through the reaction product layer. In a molten state, the oxygen consumption is controlled by a film penetration concept. The reacting concentrate particles are a mixture of chalcopyrite and silica. Also a certain amount of pure inert silica is fed to the process as flux. In the simulations the calculation domain includes the concentrate burner and a cylindrical reaction shaft of an industrial scale flash smelting furnace. Some examples about the simulations carried out by the combustion model are presented. (author)

  7. Golden rule kinetics of transfer reactions in condensed phase: The microscopic model of electron transfer reactions in disordered solid matrices

    International Nuclear Information System (INIS)

    Basilevsky, M. V.; Mitina, E. A.; Odinokov, A. V.; Titov, S. V.

    2013-01-01

    The algorithm for a theoretical calculation of transfer reaction rates for light quantum particles (i.e., the electron and H-atom transfers) in non-polar solid matrices is formulated and justified. The mechanism postulated involves a local mode (an either intra- or inter-molecular one) serving as a mediator which accomplishes the energy exchange between the reacting high-frequency quantum mode and the phonon modes belonging to the environment. This approach uses as a background the Fermi golden rule beyond the usually applied spin-boson approximation. The dynamical treatment rests on the one-dimensional version of the standard quantum relaxation equation for the reduced density matrix, which describes the frequency fluctuation spectrum for the local mode under consideration. The temperature dependence of a reaction rate is controlled by the dimensionless parameter ξ 0 =ℏω 0 /k B T where ω 0 is the frequency of the local mode and T is the temperature. The realization of the computational scheme is different for the high/intermediate (ξ 0 0 ≫ 1) temperature ranges. For the first (quasi-classical) kinetic regime, the Redfield approximation to the solution of the relaxation equation proved to be sufficient and efficient in practical applications. The study of the essentially quantum-mechanical low-temperature kinetic regime in its asymptotic limit requires the implementation of the exact relaxation equation. The coherent mechanism providing a non-vanishing reaction rate has been revealed when T→ 0. An accurate computational methodology for the cross-over kinetic regime needs a further elaboration. The original model of the hopping mechanism for electronic conduction in photosensitive organic materials is considered, based on the above techniques. The electron transfer (ET) in active centers of such systems proceeds via local intra- and intermolecular modes. The active modes, as a rule, operate beyond the kinetic regimes, which are usually postulated in the

  8. Golden rule kinetics of transfer reactions in condensed phase: The microscopic model of electron transfer reactions in disordered solid matrices

    Energy Technology Data Exchange (ETDEWEB)

    Basilevsky, M. V.; Mitina, E. A. [Photochemistry Center, Russian Academy of Sciences, 7a, Novatorov ul., Moscow (Russian Federation); Odinokov, A. V. [Photochemistry Center, Russian Academy of Sciences, 7a, Novatorov ul., Moscow (Russian Federation); National Research Nuclear University “MEPhI,” 31, Kashirskoye shosse, Moscow (Russian Federation); Titov, S. V. [Karpov Institute of Physical Chemistry, 3-1/12, Building 6, Obuha pereulok, Moscow (Russian Federation)

    2013-12-21

    The algorithm for a theoretical calculation of transfer reaction rates for light quantum particles (i.e., the electron and H-atom transfers) in non-polar solid matrices is formulated and justified. The mechanism postulated involves a local mode (an either intra- or inter-molecular one) serving as a mediator which accomplishes the energy exchange between the reacting high-frequency quantum mode and the phonon modes belonging to the environment. This approach uses as a background the Fermi golden rule beyond the usually applied spin-boson approximation. The dynamical treatment rests on the one-dimensional version of the standard quantum relaxation equation for the reduced density matrix, which describes the frequency fluctuation spectrum for the local mode under consideration. The temperature dependence of a reaction rate is controlled by the dimensionless parameter ξ{sub 0}=ℏω{sub 0}/k{sub B}T where ω{sub 0} is the frequency of the local mode and T is the temperature. The realization of the computational scheme is different for the high/intermediate (ξ{sub 0} < 1 − 3) and for low (ξ{sub 0}≫ 1) temperature ranges. For the first (quasi-classical) kinetic regime, the Redfield approximation to the solution of the relaxation equation proved to be sufficient and efficient in practical applications. The study of the essentially quantum-mechanical low-temperature kinetic regime in its asymptotic limit requires the implementation of the exact relaxation equation. The coherent mechanism providing a non-vanishing reaction rate has been revealed when T→ 0. An accurate computational methodology for the cross-over kinetic regime needs a further elaboration. The original model of the hopping mechanism for electronic conduction in photosensitive organic materials is considered, based on the above techniques. The electron transfer (ET) in active centers of such systems proceeds via local intra- and intermolecular modes. The active modes, as a rule, operate beyond the

  9. Golden rule kinetics of transfer reactions in condensed phase: the microscopic model of electron transfer reactions in disordered solid matrices.

    Science.gov (United States)

    Basilevsky, M V; Odinokov, A V; Titov, S V; Mitina, E A

    2013-12-21

    The algorithm for a theoretical calculation of transfer reaction rates for light quantum particles (i.e., the electron and H-atom transfers) in non-polar solid matrices is formulated and justified. The mechanism postulated involves a local mode (an either intra- or inter-molecular one) serving as a mediator which accomplishes the energy exchange between the reacting high-frequency quantum mode and the phonon modes belonging to the environment. This approach uses as a background the Fermi golden rule beyond the usually applied spin-boson approximation. The dynamical treatment rests on the one-dimensional version of the standard quantum relaxation equation for the reduced density matrix, which describes the frequency fluctuation spectrum for the local mode under consideration. The temperature dependence of a reaction rate is controlled by the dimensionless parameter ξ0 = ℏω0/k(B)T where ω0 is the frequency of the local mode and T is the temperature. The realization of the computational scheme is different for the high/intermediate (ξ0 regime, the Redfield approximation to the solution of the relaxation equation proved to be sufficient and efficient in practical applications. The study of the essentially quantum-mechanical low-temperature kinetic regime in its asymptotic limit requires the implementation of the exact relaxation equation. The coherent mechanism providing a non-vanishing reaction rate has been revealed when T → 0. An accurate computational methodology for the cross-over kinetic regime needs a further elaboration. The original model of the hopping mechanism for electronic conduction in photosensitive organic materials is considered, based on the above techniques. The electron transfer (ET) in active centers of such systems proceeds via local intra- and intermolecular modes. The active modes, as a rule, operate beyond the kinetic regimes, which are usually postulated in the existing theories of the ET. Our alternative dynamic ET model for local

  10. Golden rule kinetics of transfer reactions in condensed phase: The microscopic model of electron transfer reactions in disordered solid matrices

    Science.gov (United States)

    Basilevsky, M. V.; Odinokov, A. V.; Titov, S. V.; Mitina, E. A.

    2013-12-01

    The algorithm for a theoretical calculation of transfer reaction rates for light quantum particles (i.e., the electron and H-atom transfers) in non-polar solid matrices is formulated and justified. The mechanism postulated involves a local mode (an either intra- or inter-molecular one) serving as a mediator which accomplishes the energy exchange between the reacting high-frequency quantum mode and the phonon modes belonging to the environment. This approach uses as a background the Fermi golden rule beyond the usually applied spin-boson approximation. The dynamical treatment rests on the one-dimensional version of the standard quantum relaxation equation for the reduced density matrix, which describes the frequency fluctuation spectrum for the local mode under consideration. The temperature dependence of a reaction rate is controlled by the dimensionless parameter ξ0 = ℏω0/kBT where ω0 is the frequency of the local mode and T is the temperature. The realization of the computational scheme is different for the high/intermediate (ξ0 conduction in photosensitive organic materials is considered, based on the above techniques. The electron transfer (ET) in active centers of such systems proceeds via local intra- and intermolecular modes. The active modes, as a rule, operate beyond the kinetic regimes, which are usually postulated in the existing theories of the ET. Our alternative dynamic ET model for local modes immersed in the continuum harmonic medium is formulated for both classical and quantum regimes, and accounts explicitly for the mode/medium interaction. The kinetics of the energy exchange between the local ET subsystem and the surrounding environment essentially determine the total ET rate. The efficient computer code for rate computations is elaborated on. The computations are available for a wide range of system parameters, such as the temperature, external field, local mode frequency, and characteristics of mode/medium interaction. The relation of the

  11. A review of Maillard reaction in food and implications to kenetic modelling

    NARCIS (Netherlands)

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

    2001-01-01

    This paper reviews some of the research designed to lead to an increased understanding of the chemistry of the Maillard reaction, based on recent developments, and its influence on food properties like colour, flavour and nutritional value. A critical analysis is given on how quality attributes

  12. Modeling of multiphase flow with solidification and chemical reaction in materials processing

    Science.gov (United States)

    Wei, Jiuan

    Understanding of multiphase flow and related heat transfer and chemical reactions are the keys to increase the productivity and efficiency in industrial processes. The objective of this thesis is to utilize the computational approaches to investigate the multiphase flow and its application in the materials processes, especially in the following two areas: directional solidification, and pyrolysis and synthesis. In this thesis, numerical simulations will be performed for crystal growth of several III-V and II-VI compounds. The effects of Prandtl and Grashof numbers on the axial temperature profile, the solidification interface shape, and melt flow are investigated. For the material with high Prandtl and Grashof numbers, temperature field and growth interface will be significantly influenced by melt flow, resulting in the complicated temperature distribution and curved interface shape, so it will encounter tremendous difficulty using a traditional Bridgman growth system. A new design is proposed to reduce the melt convection. The geometric configuration of top cold and bottom hot in the melt will dramatically reduce the melt convection. The new design has been employed to simulate the melt flow and heat transfer in crystal growth with large Prandtl and Grashof numbers and the design parameters have been adjusted. Over 90% of commercial solar cells are made from silicon and directional solidification system is the one of the most important method to produce multi-crystalline silicon ingots due to its tolerance to feedstock impurities and lower manufacturing cost. A numerical model is developed to simulate the silicon ingot directional solidification process. Temperature distribution and solidification interface location are presented. Heat transfer and solidification analysis are performed to determine the energy efficiency of the silicon production furnace. Possible improvements are identified. The silicon growth process is controlled by adjusting heating power and

  13. Seemingly irrational driving behavior model: The effect of habit strength and anticipated affective reactions.

    Science.gov (United States)

    Chung, Yi-Shih

    2015-09-01

    An increasing amount of evidence suggests that aberrant driving behaviors are not entirely rational. On the basis of the dual-process theory, this study postulates that drivers may learn to perform irrational aberrant driving behaviors, and these behaviors could be derived either from a deliberate or an intuitive decision-making approach. Accordingly, a seemingly irrational driving behavior model is proposed; in this model, the theory of planned behavior (TPB) was adopted to represent the deliberate decision-making mechanism, and habit strength was incorporated to reflect the intuitive decision process. A multiple trivariate mediation structure was designed to reflect the process through which driving behaviors are learned. Anticipated affective reactions (AARs) were further included to examine the effect of affect on aberrant driving behaviors. Considering the example of speeding behaviors, this study developed scales and conducted a two-wave survey of students in two departments at a university in Northern Taiwan. The analysis results show that habit strength consists of multiple aspects, and frequency of past behavior cannot be a complete repository for accumulating habit strength. Habit strength appeared to be a crucial mediator between intention antecedents (e.g., attitude) and the intention itself. Including habit strength in the TPB model enhanced the explained variance of speeding intention by 26.7%. In addition, AARs were different from attitudes; particularly, young drivers tended to perform speeding behaviors to reduce negative feelings such as regret. The proposed model provides an effective alternative approach for investigating aberrant driving behaviors; corresponding countermeasures are discussed. Copyright © 2015 Elsevier Ltd. All rights reserved.

  14. Modelling of the spallation reaction: analysis and testing of nuclear models; Simulation de la spallation: analyse et test des modeles nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    Toccoli, C

    2000-04-03

    The spallation reaction is considered as a 2-step process. First a very quick stage (10{sup -22}, 10{sup -29} s) which corresponds to the individual interaction between the incident projectile and nucleons, this interaction is followed by a series of nucleon-nucleon collisions (intranuclear cascade) during which fast particles are emitted, the nucleus is left in a strongly excited level. Secondly a slower stage (10{sup -18}, 10{sup -19} s) during which the nucleus is expected to de-excite completely. This de-excitation is performed by evaporation of light particles (n, p, d, t, {sup 3}He, {sup 4}He) or/and fission or/and fragmentation. The HETC code has been designed to simulate spallation reactions, this simulation is based on the 2-steps process and on several models of intranuclear cascades (Bertini model, Cugnon model, Helder Duarte model), the evaporation model relies on the statistical theory of Weiskopf-Ewing. The purpose of this work is to evaluate the ability of the HETC code to predict experimental results. A methodology about the comparison of relevant experimental data with results of calculation is presented and a preliminary estimation of the systematic error of the HETC code is proposed. The main problem of cascade models originates in the difficulty of simulating inelastic nucleon-nucleon collisions, the emission of pions is over-estimated and corresponding differential spectra are badly reproduced. The inaccuracy of cascade models has a great impact to determine the excited level of the nucleus at the end of the first step and indirectly on the distribution of final residual nuclei. The test of the evaporation model has shown that the emission of high energy light particles is under-estimated. (A.C.)

  15. A priori modeling of chemical reactions on computational grid platforms: Workflows and data models

    International Nuclear Information System (INIS)

    Rampino, S.; Monari, A.; Rossi, E.; Evangelisti, S.; Laganà, A.

    2012-01-01

    Graphical abstract: The quantum framework of the Grid Empowered Molecular Simulator GEMS assembled on the European Grid allows the ab initio evaluation of the dynamics of small systems starting from the calculation of the electronic properties. Highlights: ► The grid based GEMS simulator accurately models small chemical systems. ► Q5Cost and D5Cost file formats provide interoperability in the workflow. ► Benchmark runs on H + H 2 highlight the Grid empowering. ► O + O 2 and N + N 2 calculated k (T)’s fall within the error bars of the experiment. - Abstract: The quantum framework of the Grid Empowered Molecular Simulator GEMS has been assembled on the segment of the European Grid devoted to the Computational Chemistry Virtual Organization. The related grid based workflow allows the ab initio evaluation of the dynamics of small systems starting from the calculation of the electronic properties. Interoperability between computational codes across the different stages of the workflow was made possible by the use of the common data formats Q5Cost and D5Cost. Illustrative benchmark runs have been performed on the prototype H + H 2 , N + N 2 and O + O 2 gas phase exchange reactions and thermal rate coefficients have been calculated for the last two. Results are discussed in terms of the modeling of the interaction and advantages of using the Grid is highlighted.

  16. Rigorous Multicomponent Reactive Separations Modelling: Complete Consideration of Reaction-Diffusion Phenomena

    International Nuclear Information System (INIS)

    Ahmadi, A.; Meyer, M.; Rouzineau, D.; Prevost, M.; Alix, P.; Laloue, N.

    2010-01-01

    This paper gives the first step of the development of a rigorous multicomponent reactive separation model. Such a model is highly essential to further the optimization of acid gases removal plants (CO 2 capture, gas treating, etc.) in terms of size and energy consumption, since chemical solvents are conventionally used. Firstly, two main modelling approaches are presented: the equilibrium-based and the rate-based approaches. Secondly, an extended rate-based model with rigorous modelling methodology for diffusion-reaction phenomena is proposed. The film theory and the generalized Maxwell-Stefan equations are used in order to characterize multicomponent interactions. The complete chain of chemical reactions is taken into account. The reactions can be kinetically controlled or at chemical equilibrium, and they are considered for both liquid film and liquid bulk. Thirdly, the method of numerical resolution is described. Coupling the generalized Maxwell-Stefan equations with chemical equilibrium equations leads to a highly non-linear Differential-Algebraic Equations system known as DAE index 3. The set of equations is discretized with finite-differences as its integration by Gear method is complex. The resulting algebraic system is resolved by the Newton- Raphson method. Finally, the present model and the associated methods of numerical resolution are validated for the example of esterification of methanol. This archetype non-electrolytic system permits an interesting analysis of reaction impact on mass transfer, especially near the phase interface. The numerical resolution of the model by Newton-Raphson method gives good results in terms of calculation time and convergence. The simulations show that the impact of reactions at chemical equilibrium and that of kinetically controlled reactions with high kinetics on mass transfer is relatively similar. Moreover, the Fick's law is less adapted for multicomponent mixtures where some abnormalities such as counter

  17. Electric market models, competitive model and alternative design

    International Nuclear Information System (INIS)

    Arnedillo, O.

    2007-01-01

    Almost ten years after the liberalization of the Spanish electric system, its market design has remained basically unchanged. Therefore, it is reasonable to consider whether the current model continues to be adequate or whether it should be changed. However, although the current model is far from the absolute optimum, it is suited to the current state of the Spanish system. Only some improvements, such as the reform of the capacity guarantee payment can be undertaken immediately. It will only be possible to undertake other improvements as distribution companies cover all of their electricity needs in forward contracts acquired through a competitive process. (Author)

  18. Models of direct reactions and quantum pre-equilibrium for nucleon scattering on spherical nuclei

    International Nuclear Information System (INIS)

    Dupuis, M.

    2006-01-01

    When a nucleon collides with a target nucleus, several reactions may occur: elastic and inelastic scatterings, charge exchange... In order to describe these reactions, different models are involved: the direct reactions, pre-equilibrium and compound nucleus models. Our goal is to study, within a quantum framework and without any adjustable parameter, the direct and pre-equilibrium reactions for nucleons scatterings off double closed-shell nuclei. We first consider direct reactions: we are studying nucleon scattering with the Melbourne G-matrix, which represents the interaction between the projectile and one target nucleon, and with random phase approximation (RPA) wave functions which describe all target states. This is a fully microscopic approach since no adjustable parameters are involved. A second part is dedicated to the study of nucleon inelastic scattering for large energy transfer which necessarily involves the pre-equilibrium mechanism. Several models have been developed in the past to deal with pre-equilibrium. They start from the Born expansion of the transition amplitude which is associated to the inelastic process and they use several approximations which have not yet been tested. We have achieved some comparisons between second order cross sections which have been calculated with and without these approximations. Our results allow us to criticize some of these approximations and give several directions to improve the quantum pre-equilibrium models. (author)

  19. Ontology aided modeling of organic reaction mechanisms with flexible and fragment based XML markup procedures.

    Science.gov (United States)

    Sankar, Punnaivanam; Aghila, Gnanasekaran

    2007-01-01

    The mechanism models for primary organic reactions encoding the structural fragments undergoing substitution, addition, elimination, and rearrangements are developed. In the proposed models, each and every structural component of mechanistic pathways is represented with flexible and fragment based markup technique in XML syntax. A significant feature of the system is the encoding of the electron movements along with the other components like charges, partial charges, half bonded species, lone pair electrons, free radicals, reaction arrows, etc. needed for a complete representation of reaction mechanism. The rendering of reaction schemes described with the proposed methodology is achieved with a concise XML extension language interoperating with the structure markup. The reaction scheme is visualized as 2D graphics in a browser by converting them into SVG documents enabling the desired layouts normally perceived by the chemists conventionally. An automatic representation of the complex patterns of the reaction mechanism is achieved by reusing the knowledge in chemical ontologies and developing artificial intelligence components in terms of axioms.

  20. Study of the Deformation/Interaction Model: How Interactions Increase the Reaction Barrier

    Directory of Open Access Journals (Sweden)

    Zhiling Liang

    2018-01-01

    Full Text Available The interactions (including weak interactions between dienophiles and dienes play an important role in the Diels-Alder reaction. To elucidate the influence of these interactions on the reactivity, a popular DFT functional and a variational DFT functional corrected with dispersion terms are used to investigate different substituent groups incorporated on the dienophiles and dienes. The bond order is used to track the trajectory of the cycloaddition reaction. The deformation/interaction model is used to obtain the interaction energy from the reactant complex to the inflection point until reaching the saddle point. The interaction energy initially increases with a decrease in the interatomic distance, reaching a maximum value, but then decreases when the dienophiles and dienes come closer. Reduced density gradient and chemical energy component analysis are used to analyse the interaction. Traditional transition state theory and variational transition state theory are used to obtain the reaction rates. The influence of tunneling on the reaction rate is also discussed.

  1. Improving education for the management of contrast reactions: an online didactic model.

    Science.gov (United States)

    Niell, Bethany L; Vartanians, Vartan M; Halpern, Elkan P

    2014-02-01

    Radiologists could improve their knowledge of contrast reaction management. The aim of this study was to evaluate to what degree the implementation of a didactic module resulted in improved technologist, nurse, and physician knowledge and comfort levels regarding the appropriate management of adverse reactions to contrast media. After institutional review board approval was obtained, nurses, technologists, and physicians involved in contrast administration were required to complete the educational module. Premodule and postmodule assessments were designed online. Each assessment included knowledge-based questions regarding the appropriate management of different types of contrast reactions, as well as questions regarding each respondent's comfort level with the treatment of various types of adverse contrast reactions. Comfort level was measured using a 6-point, Likert-type scale. Premodule and postmodule assessment scores were compared using McNemar's test. After module completion, physicians demonstrated a statistically significant improvement in knowledge regarding the proper administration route, concentration, and dose of intramuscular epinephrine. Physicians demonstrated significantly increased comfort with the administration of intramuscular epinephrine to adult and pediatric patients after module completion (P Didactic instruction in contrast reaction management results in improved knowledge and comfort levels for physicians, nurses, and technologists. However, a significant percentage of personnel still reported feeling uncomfortable treating an adverse contrast reaction after module completion, suggesting that didactic instruction alone may be inadequate. Copyright © 2014 American College of Radiology. Published by Elsevier Inc. All rights reserved.

  2. Application of the response surface and desirability design to the Lambda-cyhalothrin degradation using photo-Fenton reaction.

    Science.gov (United States)

    Colombo, Renata; Ferreira, Tanare C R; Alves, Suellen A; Carneiro, Renato L; Lanza, Marcos R V

    2013-03-30

    Lambda-cyhalothrin is a potent pyrethroid insecticide used widely in pest management. Detectable levels of the pyrethroid in agricultural watersheds are potentially toxic to aquatic organisms. There is little information in the scientific literature about degradation in aqueous media of the Lambda-cyhalothrin by Advanced Oxidative Process. A mathematical approach for the degradation of this compound has not yet been fully explored… The Central composite design (CCD) and response surface method (RSM) were applied to evaluate and optimize the interactive effects of two operating variables. The initial dosages of H2O2 and Fe(2+) on photo-Fenton degradation of an aqueous solution of Lambda-cyhalothrin in a recirculation flow-through UV photoreactor were used. The remaining concentration of Lambda-cyhalothrin (y1) and the percentage removal of total organic carbon (y2) were the monitored factors since they are dependent parameters of y1 and y2. According to analysis of variances (ANOVA) results, two proposed models can be used to navigate the design space with regression coefficient R(2) - 0.834 and 0.843 for y1 and y2, respectively. A multi-response optimization procedure, based on the global desirability of the factors, was performed to establish the best concentrations of hydrogen peroxide and ferrous sulfate that would allow the most efficient degradation of Lambda-cyhalothrin concomitant with a maximal removal of total organic carbon. The global desirability surface revealed that 0.295 mmol L(-1) of ferrous sulfate and 3.85 mmol L(-1) of hydrogen peroxide were close to the optimum conditions to satisfy both factors simultaneously using minimal amounts of reagents. These photo-Fenton conditions promoted 100% of Lambda-cyhalothrin degradation and 79.83% TOC removal (mineralization) in 120 min of reaction time. Copyright © 2013 Elsevier Ltd. All rights reserved.

  3. A Model of Framing in Design Teams

    Science.gov (United States)

    Zahedi, Mithra; Heaton, Lorna

    2017-01-01

    How do ideas evolve in the context of collaborative design? This research explores the framing strategies and tools involved in the co-construction of a shared understanding in the early stages of a design project. We observed a team of four industrial design students working to design a pop-up shop. We found that, while the key design elements of…

  4. Modeling heat dissipation at the nanoscale: an embedding approach for chemical reaction dynamics on metal surfaces.

    Science.gov (United States)

    Meyer, Jörg; Reuter, Karsten

    2014-04-25

    We present an embedding technique for metallic systems that makes it possible to model energy dissipation into substrate phonons during surface chemical reactions from first principles. The separation of chemical and elastic contributions to the interaction potential provides a quantitative description of both electronic and phononic band structure. Application to the dissociation of O2 at Pd(100) predicts translationally "hot" oxygen adsorbates as a consequence of the released adsorption energy (ca. 2.6 eV). This finding questions the instant thermalization of reaction enthalpies generally assumed in models of heterogeneous catalysis. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Design and testing of an armature-reaction-compensated permanent magnet synchronous generator for island operation

    Energy Technology Data Exchange (ETDEWEB)

    Kamiev, K.

    2013-11-01

    At present, permanent magnet synchronous generators (PMSGs) are of great interest. Since they do not have electrical excitation losses, the highly efficient, lightweight and compact PMSGs equipped with damper windings work perfectly when connected to a network. However, in island operation, the generator (or parallel generators) alone is responsible for the building up of the network and maintaining its voltage and reactive power level. Thus, in island operation, a PMSG faces very tight constraints, which are difficult to meet, because the flux produced by the permanent magnets (PMs) is constant and the voltage of the generator cannot be controlled. Traditional electrically excited synchronous generators (EESGs) can easily meet these constraints, because the field winding current is controllable. The main drawback of the conventional EESG is the relatively high excitation loss. This doctoral thesis presents a study of an alternative solution termed as a hybrid excitation synchronous generator (HESG). HESGs are a special class of electrical machines, where the total rotor current linkage is produced by the simultaneous action of two different excitation sources: the electrical and permanent magnet (PM) excitation. An overview of the existing HESGs is given. Several HESGs are introduced and compared with the conventional EESG from technical and economic points of view. In the study, the armature-reaction-compensated permanent magnet synchronous generator with alternated current linkages (ARC-PMSG with ACL) showed a better performance than the other options. Therefore, this machine type is studied in more detail. An electromagnetic design and a thermal analysis are presented. To verify the operation principle and the electromagnetic design, a down-sized prototype of 69 kVA apparent power was built. The experimental results are demonstrated and compared with the predicted ones. A prerequisite for an ARC-PMSG with ACL is an even number of pole pairs (p = 2, 4, 6

  6. The Stochastic Early Reaction, Inhibition, and late Action (SERIA model for antisaccades.

    Directory of Open Access Journals (Sweden)

    Eduardo A Aponte

    2017-08-01

    Full Text Available The antisaccade task is a classic paradigm used to study the voluntary control of eye movements. It requires participants to suppress a reactive eye movement to a visual target and to concurrently initiate a saccade in the opposite direction. Although several models have been proposed to explain error rates and reaction times in this task, no formal model comparison has yet been performed. Here, we describe a Bayesian modeling approach to the antisaccade task that allows us to formally compare different models on the basis of their evidence. First, we provide a formal likelihood function of actions (pro- and antisaccades and reaction times based on previously published models. Second, we introduce the Stochastic Early Reaction, Inhibition, and late Action model (SERIA, a novel model postulating two different mechanisms that interact in the antisaccade task: an early GO/NO-GO race decision process and a late GO/GO decision process. Third, we apply these models to a data set from an experiment with three mixed blocks of pro- and antisaccade trials. Bayesian model comparison demonstrates that the SERIA model explains the data better than competing models that do not incorporate a late decision process. Moreover, we show that the early decision process postulated by the SERIA model is, to a large extent, insensitive to the cue presented in a single trial. Finally, we use parameter estimates to demonstrate that changes in reaction time and error rate due to the probability of a trial type (pro- or antisaccade are best explained by faster or slower inhibition and the probability of generating late voluntary prosaccades.

  7. Optimization Models for Reaction Networks: Information Divergence, Quadratic Programming and Kirchhoff’s Laws

    Directory of Open Access Journals (Sweden)

    Julio Michael Stern

    2014-03-01

    Full Text Available This article presents a simple derivation of optimization models for reaction networks leading to a generalized form of the mass-action law, and compares the formal structure of Minimum Information Divergence, Quadratic Programming and Kirchhoff type network models. These optimization models are used in related articles to develop and illustrate the operation of ontology alignment algorithms and to discuss closely connected issues concerning the epistemological and statistical significance of sharp or precise hypotheses in empirical science.

  8. Detailed modeling of hydrodynamics mass transfer and chemical reactions in a bubble column using a discrete bubble model

    NARCIS (Netherlands)

    Darmana, D.; Deen, N.G.; Kuipers, J.A.M.

    2005-01-01

    A 3D discrete bubble model is adopted to investigate complex behavior involving hydrodynamics, mass transfer and chemical reactions in a gas¿liquid bubble column reactor. In this model a continuum description is adopted for the liquid phase and additionally each individual bubble is tracked in a

  9. Modeling of mass transfer and chemical reactions in a bubble column reactor using a discrete bubble model

    NARCIS (Netherlands)

    Darmana, D.; Deen, N.G.; Kuipers, J.A.M.

    2004-01-01

    A 3D discrete bubble model is adopted to investigate complex behavior involving hydrodynamics, mass transfer and chemical reactions in a gas-liquid bubble column reactor. In this model a continuum description is adopted for the liquid phase and additionally each individual bubble is tracked in a

  10. Detailed modeling of hydrodynamics mass transfer and chemical reactions in a bubble column using a discrete bubble model

    NARCIS (Netherlands)

    Darmana, D.; Deen, N.G.; Kuipers, J.A.M.

    2005-01-01

    A 3D discrete bubble model is adopted to investigate complex behavior involving hydrodynamics, mass transfer and chemical reactions in a gas–liquid bubble column reactor. In this model a continuum description is adopted for the liquid phase and additionally each individual bubble is tracked in a

  11. Model of designating the critical damages

    Directory of Open Access Journals (Sweden)

    Zwolińska Bożena

    2017-06-01

    Full Text Available Managing company in the lean way presumes no breakdowns nor reserves in the whole delivery chain. However, achieving such low indicators is impossible. That is why in some production plants it is extremely important to focus on preventive actions which can limit damages. This article depicts the method of designating the critical damages in accordance with lean maintenance method. The article consists of two parts which make for an integral body. Part one depicts the characteristic of a realistic object, it also contains productions capabilities analysis of certain areas within the production structure. Part two depicts the probabilistic model of shaping maximal time loss basing on emptying and filling interoperational buffers.

  12. Mathematical modeling of the lithium deposition overcharge reaction in lithium-ion batteries using carbon-based negative electrodes

    International Nuclear Information System (INIS)

    Arora, P.; Doyle, M.; White, R.E.

    1999-01-01

    Two major issues facing lithium-ion battery technology are safety and capacity grade during cycling. A significant amount of work has been done to improve the cycle life and to reduce the safety problems associated with these cells. This includes newer and better electrode materials, lower-temperature shutdown separators, nonflammable or self-extinguishing electrolytes, and improved cell designs. The goal of this work is to predict the conditions for the lithium deposition overcharge reaction on the negative electrode (graphite and coke) and to investigate the effect of various operating conditions, cell designs and charging protocols on the lithium deposition side reaction. The processes that lead to capacity fading affect severely the cycle life and rate behavior of lithium-ion cells. One such process is the overcharge of the negative electrode causing lithium deposition, which can lead to capacity losses including a loss of active lithium and electrolyte and represents a potential safety hazard. A mathematical model is presented to predict lithium deposition on the negative electrode under a variety of operating conditions. The Li x C 6 vertical bar 1 M LiPF 6 , 2:1 ethylene carbonate/dimethyl carbonate, poly(vinylidene fluoride-hexafluoropropylene) vert b ar LiMn 2 O 4 cell is simulated to investigate the influence of lithium deposition on the charging behavior of intercalation electrodes. The model is used to study the effect of key design parameters (particle size, electrode thickness, and mass ratio) on the lithium deposition overcharge reaction. The model predictions are compared for coke and graphite-based negative electrodes. The cycling behavior of these cells is simulated before and after overcharge to understand the hazards and capacity fade problems, inherent in these cells, can be minimized

  13. Contribution to the optical model study by the measurement of the reaction sections; Contribution au modele optique par la mesure de sections de reaction

    Energy Technology Data Exchange (ETDEWEB)

    Delaunay, J [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1967-07-01

    Excitation functions of reaction cross-section {delta}{sub R} for protons were obtained between 5 and 11 MeV, for {sup 141}Pr and {sup 150}Nd by radioactive techniques and, between 9 and 12 MeV, for Cu and Ni by the transmission method. Results were compared to the prevision of the optical model. Calculations were made to see in what part {delta}{sub R} is able to reduce the ambiguities of the optical model. (author) [French] Des fonctions d'excitation de section efficace de reaction par protons {delta}{sub R} ont ete obtenues pour {sup 141}Pr et {sup 150}Nd, entre 5 et 11 MeV, par des methodes de radioactivite et pour Cu et Ni, entre 9 et 12 MeV, par la methode de transmission. Les resultats ont ete compares aux previsions du modele optique. Des calculs ont ete faits pour voir le role que peut jouer {delta}{sub R} pour diminuer les differentes ambiguites du modele optique. (auteur)

  14. Assessment of PDF Micromixing Models Using DNS Data for a Two-Step Reaction

    Science.gov (United States)

    Tsai, Kuochen; Chakrabarti, Mitali; Fox, Rodney O.; Hill, James C.

    1996-11-01

    Although the probability density function (PDF) method is known to treat the chemical reaction terms exactly, its application to turbulent reacting flows have been overshadowed by the ability to model the molecular mixing terms satisfactorily. In this study, two PDF molecular mixing models, the linear-mean-square-estimation (LMSE or IEM) model and the generalized interaction-by-exchange-with-the-mean (GIEM) model, are compared with the DNS data in decaying turbulence with a two-step parallel-consecutive reaction and two segregated initial conditions: ``slabs" and ``blobs". Since the molecular mixing model is expected to have a strong effect on the mean values of chemical species under such initial conditions, the model evaluation is intended to answer the following questions: Can the PDF models predict the mean values of chemical species correctly with completely segregated initial conditions? (2) Is a single molecular mixing timescale sufficient for the PDF models to predict the mean values with different initial conditions? (3) Will the chemical reactions change the molecular mixing timescales of the reacting species enough to affect the accuracy of the model's prediction for the mean values of chemical species?

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

    Directory of Open Access Journals (Sweden)

    Shim S.M.

    2012-01-01

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

  16. Requirements for design of accelerator, beam transport, and target in a study of thermonuclear reaction cross section

    Energy Technology Data Exchange (ETDEWEB)

    Itahashi, T.; Takahisa, K.; Ohsumi, H.; Komori, M.; Fujiwara, M.; Toki, H. [Osaka Univ., Suita (Japan)

    1997-02-01

    The process of pp-de{sup +}{nu} is the basic fusion reaction for hydrogen burning in the sun and the prime reaction in chain producing photons and neutrinos. There are many works of the theoretical estimation of the reaction rate in the reaction chain in the sun. The precise measurement of the nutrinos from the sun is one of the most important current physics issues. The rate of the pp-de{sup +}{nu} is too small to be measured in laboratories. The construction of a compact ion accelerator facility with high current, low energy transport and plasma target is planned at the underground laboratory in Otoh Cosmo Observatory of Research Center for Nuclear Physics. The plasma target by using the EBIS type synthesized plasma was proposed as a bare {sup 3}He target. The production of helium ions of each charge state was tested by using the present NEOMAFIOS ECR ion source, and the obtained current is shown. For noncontaminated, high current beam transport, the strong focusing system was introduced. The design of windowless gas target, plasma target, the detection of the energetic reaction particles of protons, digital calorimeter, the couple of ECR ion source and plasma target, and the underground laboratory are reported. (K.I.)

  17. Specialty Payment Model Opportunities and Assessment: Oncology Model Design Report.

    Science.gov (United States)

    Huckfeldt, Peter J; Chan, Chris; Hirshman, Samuel; Kofner, Aaron; Liu, Jodi L; Mulcahy, Andrew W; Popescu, Ioana; Stevens, Clare; Timbie, Justin W; Hussey, Peter S

    2015-07-15

    This article describes research related to the design of a payment model for specialty oncology services for possible testing by the Center for Medicare and Medicaid Innovation at the Centers for Medicare & Medicaid Services (CMS). Cancer is a common and costly condition. Episode-based payment, which aims to create incentives for high-quality, low-cost care, has been identified as a promising alternative payment model for oncology care. Episode-based payment systems can provide flexibility to health care providers to select among the most effective and efficient treatment alternatives, including activities that are not currently reimbursed under Medicare payment policies. However, the model design also needs to ensure that high-quality care is delivered and that beneficial treatments are not withheld from patients. CMS asked MITRE and RAND to conduct analyses to inform design decisions related to an episode-based oncology model for Medicare beneficiaries undergoing chemotherapy treatment for cancer. In particular, this study focuses on analyses of Medicare claims data related to the definition of the initiation of an episode of chemotherapy, patterns of spending during and surrounding episodes of chemotherapy, and attribution of episodes of chemotherapy to physician practices. We found that the time between the primary cancer diagnosis and chemotherapy initiation varied widely across patients, ranging from one day to over seven years, with a median of 2.4 months. The average level of total monthly payments varied considerably across cancers, with the highest spending peak of $9,972 for lymphoma, and peaks of $3,109 for breast cancer and $2,135 for prostate cancer.

  18. Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules.

    Science.gov (United States)

    Gruden, Maja; Andjeklović, Ljubica; Jissy, Akkarapattiakal Kuriappan; Stepanović, Stepan; Zlatar, Matija; Cui, Qiang; Elstner, Marcus

    2017-09-30

    Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  19. Soft tissue deformation modelling through neural dynamics-based reaction-diffusion mechanics.

    Science.gov (United States)

    Zhang, Jinao; Zhong, Yongmin; Gu, Chengfan

    2018-05-30

    Soft tissue deformation modelling forms the basis of development of surgical simulation, surgical planning and robotic-assisted minimally invasive surgery. This paper presents a new methodology for modelling of soft tissue deformation based on reaction-diffusion mechanics via neural dynamics. The potential energy stored in soft tissues due to a mechanical load to deform tissues away from their rest state is treated as the equivalent transmembrane potential energy, and it is distributed in the tissue masses in the manner of reaction-diffusion propagation of nonlinear electrical waves. The reaction-diffusion propagation of mechanical potential energy and nonrigid mechanics of motion are combined to model soft tissue deformation and its dynamics, both of which are further formulated as the dynamics of cellular neural networks to achieve real-time computational performance. The proposed methodology is implemented with a haptic device for interactive soft tissue deformation with force feedback. Experimental results demonstrate that the proposed methodology exhibits nonlinear force-displacement relationship for nonlinear soft tissue deformation. Homogeneous, anisotropic and heterogeneous soft tissue material properties can be modelled through the inherent physical properties of mass points. Graphical abstract Soft tissue deformation modelling with haptic feedback via neural dynamics-based reaction-diffusion mechanics.

  20. Practical enhancement factor model based on GM for multiple parallel reactions: Piperazine (PZ) CO2 capture

    DEFF Research Database (Denmark)

    Gaspar, Jozsef; Fosbøl, Philip Loldrup

    2017-01-01

    Reactive absorption is a key process for gas separation and purification and it is the main technology for CO2 capture. Thus, reliable and simple mathematical models for mass transfer rate calculation are essential. Models which apply to parallel interacting and non-interacting reactions, for all......, desorption and pinch conditions.In this work, we apply the GM model to multiple parallel reactions. We deduce the model for piperazine (PZ) CO2 capture and we validate it against wetted-wall column measurements using 2, 5 and 8 molal PZ for temperatures between 40 °C and 100 °C and CO2 loadings between 0.......23 and 0.41 mol CO2/2 mol PZ. We show that overall second order kinetics describes well the reaction between CO2 and PZ accounting for the carbamate and bicarbamate reactions. Here we prove the GM model for piperazine and MEA but we expect that this practical approach is applicable for various amines...

  1. VR-SCOSMO: A smooth conductor-like screening model with charge-dependent radii for modeling chemical reactions.

    Science.gov (United States)

    Kuechler, Erich R; Giese, Timothy J; York, Darrin M

    2016-04-28

    To better represent the solvation effects observed along reaction pathways, and of ionic species in general, a charge-dependent variable-radii smooth conductor-like screening model (VR-SCOSMO) is developed. This model is implemented and parameterized with a third order density-functional tight binding quantum model, DFTB3/3OB-OPhyd, a quantum method which was developed for organic and biological compounds, utilizing a specific parameterization for phosphate hydrolysis reactions. Unlike most other applications with the DFTB3/3OB model, an auxiliary set of atomic multipoles is constructed from the underlying DFTB3 density matrix which is used to interact the solute with the solvent response surface. The resulting method is variational, produces smooth energies, and has analytic gradients. As a baseline, a conventional SCOSMO model with fixed radii is also parameterized. The SCOSMO and VR-SCOSMO models shown have comparable accuracy in reproducing neutral-molecule absolute solvation free energies; however, the VR-SCOSMO model is shown to reduce the mean unsigned errors (MUEs) of ionic compounds by half (about 2-3 kcal/mol). The VR-SCOSMO model presents similar accuracy as a charge-dependent Poisson-Boltzmann model introduced by Hou et al. [J. Chem. Theory Comput. 6, 2303 (2010)]. VR-SCOSMO is then used to examine the hydrolysis of trimethylphosphate and seven other phosphoryl transesterification reactions with different leaving groups. Two-dimensional energy landscapes are constructed for these reactions and calculated barriers are compared to those obtained from ab initio polarizable continuum calculations and experiment. Results of the VR-SCOSMO model are in good agreement in both cases, capturing the rate-limiting reaction barrier and the nature of the transition state.

  2. Contribution to the modelling of gas-solid reactions and reactors

    International Nuclear Information System (INIS)

    Patisson, F.

    2005-09-01

    Gas-solid reactions control a great number of major industrial processes involving matter transformation. This dissertation aims at showing that mathematical modelling is a useful tool for both understanding phenomena and optimising processes. First, the physical processes associated with a gas-solid reaction are presented in detail for a single particle, together with the corresponding available kinetic grain models. A second part is devoted to the modelling of multiparticle reactors. Different approaches, notably for coupling grain models and reactor models, are illustrated through various case studies: coal pyrolysis in a rotary kiln, production of uranium tetrafluoride in a moving bed furnace, on-grate incineration of municipal solid wastes, thermogravimetric apparatus, nuclear fuel making, steel-making electric arc furnace. (author)

  3. Development of a prediction model of severe reaction in boiled egg challenges.

    Science.gov (United States)

    Sugiura, Shiro; Matsui, Teruaki; Nakagawa, Tomoko; Sasaki, Kemal; Nakata, Joon; Kando, Naoyuki; Ito, Komei

    2016-07-01

    We have proposed a new scoring system (Anaphylaxis SCoring Aichi: ASCA) for a quantitative evaluation of the anaphylactic reaction that is observed in an oral food challenge (OFC). Furthermore, the TS/Pro (Total Score of ASCA/cumulative protein dose) can be a marker to represent the overall severity of a food allergy. We aimed to develop a prediction model for a severe allergic reaction that is provoked in a boiled egg white challenge. We used two separate datasets to develop and validate the prediction model, respectively. The development dataset included 198 OFCs, that tested positive. The validation dataset prospectively included 140 consecutive OFCs, irrespective of the result. A 'severe reaction' was defined as a TS/Pro higher than 31 (the median score of the development dataset). A multivariate logistic regression analysis was performed to identify the factors associated with a severe reaction and develop the prediction model. The following four factors were independently associated with a severe reaction: ovomucoid specific IgE class (OM-sIgE: 0-6), aged 5 years or over, a complete avoidance of egg, and a total IgE prediction model. The model showed good discrimination in a receiver operating characteristic analysis; area under the curve (AUC) = 0.84 in development dataset, AUC = 0.85 in validation dataset. The prediction model significantly improved the AUC in both datasets compared to OM-sIgE alone. This simple scoring prediction model was useful for avoiding risky OFC. Copyright © 2016 Japanese Society of Allergology. Production and hosting by Elsevier B.V. All rights reserved.

  4. Integrating Design Decision Management with Model-based Software Development

    DEFF Research Database (Denmark)

    Könemann, Patrick

    Design decisions are continuously made during the development of software systems and are important artifacts for design documentation. Dedicated decision management systems are often used to capture such design knowledge. Most such systems are, however, separated from the design artifacts...... of the system. In model-based software development, where design models are used to develop a software system, outcomes of many design decisions have big impact on design models. The realization of design decisions is often manual and tedious work on design models. Moreover, keeping design models consistent......, or by ignoring the causes. This substitutes manual reviews to some extent. The concepts, implemented in a tool, have been validated with design patterns, refactorings, and domain level tests that comprise a replay of a real project. This proves the applicability of the solution to realistic examples...

  5. Model of deep centers formation and reactions in electron irradiated InP

    International Nuclear Information System (INIS)

    Sibille, A.; Suski, J.; Gilleron, M.

    1986-01-01

    We present a model of the production of deep centers and their reactions following electron irradiations in InP. We propose that the dominant hole traps in p-InP and electron traps in p + n InP junctions are complexes between shallow acceptors and a common intrinsic entity, the phosphorus interstitial or vacancy. The reactions observed below and above room temperature are then due to a local mobility of this entity, which can be obtained as well by thermal as by electronic stimulation of the reactions. This model implies the long-range migration (at least down to 16 K) of this entity, and explains the strongly different behavior of n-InP compared to p-InP samples

  6. One-neutron transfer reaction: a toy model in one dimension

    International Nuclear Information System (INIS)

    G. Galilei, Padova, Italy INFN, Sezione di Padova, Padova (Italy))" data-affiliation=" (Dipartimento di Fisica e Astronomia G. Galilei, Padova, Italy INFN, Sezione di Padova, Padova (Italy))" >Moschini, L

    2014-01-01

    A simple 1D toy model to study one-neutron transfer reactions is developed. It is based on the solution of the time dependent Schroedinger equation for a particle initially bound by a fixed potential well, perturbed by a second moving potential, which accounts for the second partner of the reaction. At the end of the time evolution it is possible to evaluate the probability of the transfer of the particle from a potential to the other, as well as the transfer to continuum states in the case of weakly-bound systems. Although rather simple, the model accounts for most of the physical characteristics of these kind of reactions: such as the existence of an optimum Q-value and the dependence on the parameters defining the relative motion of the two potentials

  7. Multiresponse kinetic modelling of Maillard reaction and caramelisation in a heated glucose/wheat flour system.

    Science.gov (United States)

    Kocadağlı, Tolgahan; Gökmen, Vural

    2016-11-15

    The study describes the kinetics of the formation and degradation of α-dicarbonyl compounds in glucose/wheat flour system heated under low moisture conditions. Changes in the concentrations of glucose, fructose, individual free amino acids, lysine and arginine residues, glucosone, 1-deoxyglucosone, 3-deoxyglucosone, 3,4-dideoxyglucosone, 5-hydroxymethyl-2-furfural, glyoxal, methylglyoxal and diacetyl concentrations were determined to form a multiresponse kinetic model for isomerisation and degradation reactions of glucose. Degradation of Amadori product mainly produced 1-deoxyglucosone. Formation of 3-deoxyglucosone proceeded directly from glucose and also Amadori product degradation. Glyoxal formation was predominant from glucosone while methylglyoxal and diacetyl originated from 1-deoxyglucosone. Formation of 5-hydroxymethyl-2-furfural from fructose was found to be a key step. Multi-response kinetic modelling of Maillard reaction and caramelisation simultaneously indicated quantitatively predominant parallel and consecutive pathways and rate limiting steps by estimating the reaction rate constants. Copyright © 2016 Elsevier Ltd. All rights reserved.

  8. Ground Vehicle System Integration (GVSI) and Design Optimization Model

    National Research Council Canada - National Science Library

    Horton, William

    1996-01-01

    This report documents the Ground Vehicle System Integration (GVSI) and Design Optimization Model GVSI is a top-level analysis tool designed to support engineering tradeoff studies and vehicle design optimization efforts...

  9. A product-model supporting coupling's management during microproduct design

    DEFF Research Database (Denmark)

    Museau, Matthieu; De Grave, Arnaud; Masclet, Cedric

    2009-01-01

    Microproducts show specificities compared to macroproducts and their design processes differ. Nowadays, existing design tools manage microproduct specificities too late during the design process, only after the first product representation is available. This article presents a product-model able...

  10. Optimization of reaction parameters for the electrochemical oxidation of lidocaine with a Design of Experiments approach

    NARCIS (Netherlands)

    Gul, Turan; Bischoff, Rainer; Permentier, Hjalmar

    2015-01-01

    Identification of potentially toxic oxidative drug metabolites is a crucial step in the development of new drugs. Electrochemical methods are useful to study oxidative drug metabolism, but are not widely used to synthesize metabolites for follow-up studies. Careful optimization of reaction

  11. Optimal control of an invasive species using a reaction-diffusion model and linear programming

    Science.gov (United States)

    Bonneau, Mathieu; Johnson, Fred A.; Smith, Brian J.; Romagosa, Christina M.; Martin, Julien; Mazzotti, Frank J.

    2017-01-01

    Managing an invasive species is particularly challenging as little is generally known about the species’ biological characteristics in its new habitat. In practice, removal of individuals often starts before the species is studied to provide the information that will later improve control. Therefore, the locations and the amount of control have to be determined in the face of great uncertainty about the species characteristics and with a limited amount of resources. We propose framing spatial control as a linear programming optimization problem. This formulation, paired with a discrete reaction-diffusion model, permits calculation of an optimal control strategy that minimizes the remaining number of invaders for a fixed cost or that minimizes the control cost for containment or protecting specific areas from invasion. We propose computing the optimal strategy for a range of possible model parameters, representing current uncertainty on the possible invasion scenarios. Then, a best strategy can be identified depending on the risk attitude of the decision-maker. We use this framework to study the spatial control of the Argentine black and white tegus (Salvator merianae) in South Florida. There is uncertainty about tegu demography and we considered several combinations of model parameters, exhibiting various dynamics of invasion. For a fixed one-year budget, we show that the risk-averse strategy, which optimizes the worst-case scenario of tegus’ dynamics, and the risk-neutral strategy, which optimizes the expected scenario, both concentrated control close to the point of introduction. A risk-seeking strategy, which optimizes the best-case scenario, focuses more on models where eradication of the species in a cell is possible and consists of spreading control as much as possible. For the establishment of a containment area, assuming an exponential growth we show that with current control methods it might not be possible to implement such a strategy for some of the

  12. Experimental and theoretical data on ion-molecule-reactions relevant for plasma modelling

    International Nuclear Information System (INIS)

    Hansel, A.; Praxmarer, C.; Lindinger, W.

    1995-01-01

    Despite the fact that the rate coefficients of hundreds of ion-molecule-reactions have been published in the literature, much more data are required for the purpose of plasma modelling. Many ion molecule reactions have rate coefficients, k, as large as the collisional limiting value, k c , i.e. the rate coefficients k c at which ion-neutral collision complexes are formed are close to the actual rate coefficients observed. In the case of the interaction of an ion with a non polar molecule, k c , is determined by the Langevin limiting value k L being typically 10 -9 cm 3 s -1 . However, when ions react with polar molecules k c is predicted by the average dipole orientation (ADO) theory. These classical theories yield accurate rate coefficients at thermal and elevated temperatures for practically all proton transfer as well as for many charge transfer and hydrogen abstraction reactions. The agreement between experimental and calculated values is usually better than ±20% and in the case of proton transfer reactions the agreement seems to be even better as recent investigations have shown. Even the interaction of the permanent ion dipole with non polar and polar neutrals can be taken into account to predict reaction rate coefficients as has been shown very recently in reactions of the highly polar ion ArH 3 + with various neutrals

  13. Clustering mechanism of oxocarboxylic acids involving hydration reaction: Implications for the atmospheric models

    Science.gov (United States)

    Liu, Ling; Kupiainen-Määttä, Oona; Zhang, Haijie; Li, Hao; Zhong, Jie; Kurtén, Theo; Vehkamäki, Hanna; Zhang, Shaowen; Zhang, Yunhong; Ge, Maofa; Zhang, Xiuhui; Li, Zesheng

    2018-06-01

    The formation of atmospheric aerosol particles from condensable gases is a dominant source of particulate matter in the boundary layer, but the mechanism is still ambiguous. During the clustering process, precursors with different reactivities can induce various chemical reactions in addition to the formation of hydrogen bonds. However, the clustering mechanism involving chemical reactions is rarely considered in most of the nucleation process models. Oxocarboxylic acids are common compositions of secondary organic aerosol, but the role of oxocarboxylic acids in secondary organic aerosol formation is still not fully understood. In this paper, glyoxylic acid, the simplest and the most abundant atmospheric oxocarboxylic acid, has been selected as a representative example of oxocarboxylic acids in order to study the clustering mechanism involving hydration reactions using density functional theory combined with the Atmospheric Clusters Dynamic Code. The hydration reaction of glyoxylic acid can occur either in the gas phase or during the clustering process. Under atmospheric conditions, the total conversion ratio of glyoxylic acid to its hydration reaction product (2,2-dihydroxyacetic acid) in both gas phase and clusters can be up to 85%, and the product can further participate in the clustering process. The differences in cluster structures and properties induced by the hydration reaction lead to significant differences in cluster formation rates and pathways at relatively low temperatures.

  14. Modeling of Sheath Ion-Molecule Reactions in Plasma Enhanced Chemical Vapor Deposition of Carbon Nanotubes

    Science.gov (United States)

    Hash, David B.; Govindan, T. R.; Meyyappan, M.

    2004-01-01

    In many plasma simulations, ion-molecule reactions are modeled using ion energy independent reaction rate coefficients that are taken from low temperature selected-ion flow tube experiments. Only exothermic or nearly thermoneutral reactions are considered. This is appropriate for plasma applications such as high-density plasma sources in which sheaths are collisionless and ion temperatures 111 the bulk p!asma do not deviate significantly from the gas temperature. However, for applications at high pressure and large sheath voltages, this assumption does not hold as the sheaths are collisional and ions gain significant energy in the sheaths from Joule heating. Ion temperatures and thus reaction rates vary significantly across the discharge, and endothermic reactions become important in the sheaths. One such application is plasma enhanced chemical vapor deposition of carbon nanotubes in which dc discharges are struck at pressures between 1-20 Torr with applied voltages in the range of 500-700 V. The present work investigates The importance of the inclusion of ion energy dependent ion-molecule reaction rates and the role of collision induced dissociation in generating radicals from the feedstock used in carbon nanotube growth.

  15. Matching of experimental and statistical-model thermonuclear reaction rates at high temperatures

    International Nuclear Information System (INIS)

    Newton, J. R.; Longland, R.; Iliadis, C.

    2008-01-01

    We address the problem of extrapolating experimental thermonuclear reaction rates toward high stellar temperatures (T>1 GK) by using statistical model (Hauser-Feshbach) results. Reliable reaction rates at such temperatures are required for studies of advanced stellar burning stages, supernovae, and x-ray bursts. Generally accepted methods are based on the concept of a Gamow peak. We follow recent ideas that emphasized the fundamental shortcomings of the Gamow peak concept for narrow resonances at high stellar temperatures. Our new method defines the effective thermonuclear energy range (ETER) by using the 8th, 50th, and 92nd percentiles of the cumulative distribution of fractional resonant reaction rate contributions. This definition is unambiguous and has a straightforward probability interpretation. The ETER is used to define a temperature at which Hauser-Feshbach rates can be matched to experimental rates. This matching temperature is usually much higher compared to previous estimates that employed the Gamow peak concept. We suggest that an increased matching temperature provides more reliable extrapolated reaction rates since Hauser-Feshbach results are more trustwhorthy the higher the temperature. Our ideas are applied to 21 (p,γ), (p,α), and (α,γ) reactions on A=20-40 target nuclei. For many of the cases studied here, our extrapolated reaction rates at high temperatures differ significantly from those obtained using the Gamow peak concept

  16. Journal of Modeling, Design and Management of Engineering ...

    African Journals Online (AJOL)

    Journal of Modeling, Design and Management of Engineering Systems. ... Journal Home > Vol 5, No 1 (2007) ... or mathematical modeling, computing, simulation, design and/or operations research tools for solving engineering problems.

  17. Using Multiscale Modeling to Study Coupled Flow, Transport, Reaction and Biofilm Growth Processes in Porous Media

    Science.gov (United States)

    Valocchi, A. J.; Laleian, A.; Werth, C. J.

    2017-12-01

    Perturbation of natural subsurface systems by fluid inputs may induce geochemical or microbiological reactions that change porosity and permeability, leading to complex coupled feedbacks between reaction and transport processes. Some examples are precipitation/dissolution processes associated with carbon capture and storage and biofilm growth associated with contaminant transport and remediation. We study biofilm growth due to mixing controlled reaction of multiple substrates. As biofilms grow, pore clogging occurs which alters pore-scale flow paths thus changing the mixing and reaction. These interactions are challenging to quantify using conventional continuum-scale porosity-permeability relations. Pore-scale models can accurately resolve coupled reaction, biofilm growth and transport processes, but modeling at this scale is not feasible for practical applications. There are two approaches to address this challenge. Results from pore-scale models in generic pore structures can be used to develop empirical relations between porosity and continuum-scale parameters, such as permeability and dispersion coefficients. The other approach is to develop a multiscale model of biofilm growth in which non-overlapping regions at pore and continuum spatial scales are coupled by a suitable method that ensures continuity of flux across the interface. Thus, regions of high reactivity where flow alteration occurs are resolved at the pore scale for accuracy while regions of low reactivity are resolved at the continuum scale for efficiency. This approach thus avoids the need for empirical upscaling relations in regions with strong feedbacks between reaction and porosity change. We explore and compare these approaches for several two-dimensional cases.

  18. Mathematical modeling of the coupled transport and electrochemical reactions in solid oxide steam electrolyzer for hydrogen production

    International Nuclear Information System (INIS)

    Ni, Meng; Leung, Michael K.H.; Leung, Dennis Y.C.

    2007-01-01

    A mathematical model was developed to simulate the coupled transport/electrochemical reaction phenomena in a solid oxide steam electrolyzer (SOSE) at the micro-scale level. Ohm's law, dusty gas model (DGM), Darcy's law, and the generalized Butler Volmer equation were employed to determine the transport of electronic/ionic charges and gas species as well as the electrochemical reactions. Parametric analyses were performed to investigate the effects of operating parameters and micro-structural parameters on SOSE potential. The results substantiated the fact that SOSE potential could be effectively decreased by increasing the operating temperature. In addition, higher steam molar fraction would enhance the operation of SOSE with lower potential. The effect of particle sizes on SOSE potential was studied with due consideration on the SOSE activation and concentration overpotentials. Optimal particle sizes that could minimize the SOSE potential were obtained. It was also found that decreasing electrode porosity could monotonically decrease the SOSE potential. Besides, optimal values of volumetric fraction of electronic particles were found to minimize electrode total overpotentials. In order to optimize electrode microstructure to minimize SOSE electricity consumption, the concept of 'functionally graded materials (FGM)' was introduced to lower the SOSE potential. The advanced design of particle size graded SOSE was found effective for minimizing electrical energy consumption resulting in efficient SOSE hydrogen production. The micro-scale model was capable of predicting SOSE hydrogen production performance and would be a useful tool for design optimization

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

    International Nuclear Information System (INIS)

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

    2011-01-01

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

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

    Science.gov (United States)

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

    2011-03-01

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

  1. Multiphasic Reaction Modeling for Polypropylene Production in a Pilot-Scale Catalytic Reactor

    Directory of Open Access Journals (Sweden)

    Mohammad Jakir Hossain Khan

    2016-06-01

    Full Text Available In this study, a novel multiphasic model for the calculation of the polypropylene production in a complicated hydrodynamic and the physiochemical environments has been formulated, confirmed and validated. This is a first research attempt that describes the development of the dual-phasic phenomena, the impact of the optimal process conditions on the production rate of polypropylene and the fluidized bed dynamic details which could be concurrently obtained after solving the model coupled with the CFD (computational fluid dynamics model, the basic mathematical model and the moment equations. Furthermore, we have established the quantitative relationship between the operational condition and the dynamic gas–solid behavior in actual reaction environments. Our results state that the proposed model could be applied for generalizing the production rate of the polymer from a chemical procedure to pilot-scale chemical reaction engineering. However, it was assumed that the solids present in the bubble phase and the reactant gas present in the emulsion phase improved the multiphasic model, thus taking into account that the polymerization took place mutually in the emulsion besides the bubble phase. It was observed that with respect to the experimental extent of the superficial gas velocity and the Ziegler-Natta feed rate, the ratio of the polymer produced as compared to the overall rate of production was approximately in the range of 9%–11%. This is a significant amount and it should not be ignored. We also carried out the simulation studies for comparing the data of the CFD-dependent dual-phasic model, the emulsion phase model, the dynamic bubble model and the experimental results. It was noted that the improved dual-phasic model and the CFD model were able to predict more constricted and safer windows at similar conditions as compared to the experimental results. Our work is unique, as the integrated developed model is able to offer clearer ideas

  2. Estimating Reaction Rate Coefficients Within a Travel-Time Modeling Framework

    Energy Technology Data Exchange (ETDEWEB)

    Gong, R [Georgia Institute of Technology; Lu, C [Georgia Institute of Technology; Luo, Jian [Georgia Institute of Technology; Wu, Wei-min [Stanford University; Cheng, H. [Stanford University; Criddle, Craig [Stanford University; Kitanidis, Peter K. [Stanford University; Gu, Baohua [ORNL; Watson, David B [ORNL; Jardine, Philip M [ORNL; Brooks, Scott C [ORNL

    2011-03-01

    A generalized, efficient, and practical approach based on the travel-time modeling framework is developed to estimate in situ reaction rate coefficients for groundwater remediation in heterogeneous aquifers. The required information for this approach can be obtained by conducting tracer tests with injection of a mixture of conservative and reactive tracers and measurements of both breakthrough curves (BTCs). The conservative BTC is used to infer the travel-time distribution from the injection point to the observation point. For advection-dominant reactive transport with well-mixed reactive species and a constant travel-time distribution, the reactive BTC is obtained by integrating the solutions to advective-reactive transport over the entire travel-time distribution, and then is used in optimization to determine the in situ reaction rate coefficients. By directly working on the conservative and reactive BTCs, this approach avoids costly aquifer characterization and improves the estimation for transport in heterogeneous aquifers which may not be sufficiently described by traditional mechanistic transport models with constant transport parameters. Simplified schemes are proposed for reactive transport with zero-, first-, nth-order, and Michaelis-Menten reactions. The proposed approach is validated by a reactive transport case in a two-dimensional synthetic heterogeneous aquifer and a field-scale bioremediation experiment conducted at Oak Ridge, Tennessee. The field application indicates that ethanol degradation for U(VI)-bioremediation is better approximated by zero-order reaction kinetics than first-order reaction kinetics.

  3. Reaction dynamics of {sup 34-38}Mg projectile with carbon target using Glauber model

    Energy Technology Data Exchange (ETDEWEB)

    Shama, Mahesh K., E-mail: maheshphy82@gmail.com [School of Physics and Material Sciences, Thapar University Patiala-147004 (India); Department of Applied Sciences, Chandigarh Engineering College, Landran Mohali-140307 (India); Panda, R. N. [Department of Physics, ITER, Shiksha O Anusandhan University, Bhubaneswar-751030 (India); Sharma, Manoj K. [School of Physics and Material Sciences, Thapar University Patiala-147004 (India); Patra, S. K. [Institute of Physics, Sachivalaya marg Bhubneswar-751005 (India)

    2015-08-28

    We have studied nuclear reaction cross-sections for {sup 34-38}Mg isotopes as projectile with {sup 12}C target at projectile energy 240AMeV using Glauber model with the conjunction of densities from relativistic mean filed formalism. We found good agreement with the available experimental data. The halo status of {sup 37}Mg is also investigated.

  4. Educators' Year Long Reactions to the Implementation of a Response to Intervention (RTI) Model

    Science.gov (United States)

    Sanger, Dixie; Friedli, Corey; Brunken, Cindy; Snow, Pamela; Ritzman, Mitzi

    2012-01-01

    Mixed methods were used to explore the reactions of educators before and after implementing the Response to Intervention (RTI) model in secondary settings during a school year. Eighteen participants from six middle schools and four high schools collaborated on interdisciplinary teams that involved classroom teachers, speech-language pathologists…

  5. The hydration of slag, part 1: reaction models for blended cement

    NARCIS (Netherlands)

    Chen, Wei; Brouwers, Jos

    2007-01-01

    Reaction models are proposed to quantify the hydration products and to determine the composition of C–S–H from alkali-activated slags (AAS). Products of the slag hydration are first summarized from observations in literature. The main hydration products include C–S–H, hydrotalcite, hydrogarnet, AFm

  6. The hydration of slag, part 1: reaction models for alkali-activated slag

    NARCIS (Netherlands)

    Chen, Wei; Brouwers, H.J.H.

    2007-01-01

    Reaction models are proposed to quantify the hydration products and to determine the composition of C–S–H from alkali-activated slags (AAS). Products of the slag hydration are first summarized from observations in literature. The main hydration products include C–S–H, hydrotalcite, hydrogarnet, AFm

  7. Modelling and simulation of a transketolase mediated reaction: Sensitivity analysis of kinetic parameters

    DEFF Research Database (Denmark)

    Sayar, N.A.; Chen, B.H.; Lye, G.J.

    2009-01-01

    In this paper we have used a proposed mathematical model, describing the carbon-carbon bond format ion reaction between beta-hydroxypyruvate and glycolaldehyde to synthesise L-erythrulose, catalysed by the enzyme transketolase, for the analysis of the sensitivity of the process to its kinetic...

  8. Deeper Insight into the Diels-Alder Reaction through the Activation Strain Model

    NARCIS (Netherlands)

    Fernandez, Israel; Bickelhaupt, F. Matthias

    2016-01-01

    In this Focus Review, we present the application of the so-called Activation Strain Model of chemical reactivity to the Diels–Alder cycloaddition reaction. To this end, representative recent examples have been selected to illustrate the power of this new computational approach to gain a deeper

  9. Deeper Insight into the Diels-Alder Reaction through the Activation Strain Model

    NARCIS (Netherlands)

    Fernandez, I.; Bickelhaupt, F.M.

    2016-01-01

    The Diels–Alder (DA) cycloaddition reaction has the ability to significantly increase molecular complexity regioselectively and stereospecifically in a single synthetic step. In this review it is discussed how the activation strain model of chemical reactivity reveals the physical factors that

  10. Molecular Modeling as a Self-Taught Component of a Conventional Undergraduate Chemical Reaction Engineering Course

    Science.gov (United States)

    Rothe, Erhard W.; Zygmunt, William E.

    2016-01-01

    We inserted a self-taught molecular modeling project into an otherwise conventional undergraduate chemical-reaction-engineering course. Our objectives were that students should (a) learn with minimal instructor intervention, (b) gain an appreciation for the relationship between molecular structure and, first, macroscopic state functions in…

  11. Relating Derived Relations as a Model of Analogical Reasoning: Reaction Times and Event-Related Potentials

    Science.gov (United States)

    Barnes-Holmes, Dermot; Regan, Donal; Barnes-Holmes, Yvonne; Commins, Sean; Walsh, Derek; Stewart, Ian; Smeets, Paul M.; Whelan, Robert; Dymond, Simon

    2005-01-01

    The current study aimed to test a Relational Frame Theory (RFT) model of analogical reasoning based on the relating of derived same and derived difference relations. Experiment 1 recorded reaction time measures of similar-similar (e.g., "apple is to orange as dog is to cat") versus different-different (e.g., "he is to his brother as…

  12. A simplified pyrolysis model of a biomass particle based on infinitesimally thin reaction front approximation

    NARCIS (Netherlands)

    Haseli, Y.; Oijen, van J.A.; Goey, de L.P.H.

    2012-01-01

    This paper presents a simplified model for prediction of pyrolysis of a biomass particle. The main assumptions include (1) decomposition of virgin material in an infinitesimal thin reaction front at a constant pyrolysis temperature, (2) constant thermo-physical properties throughout the process,

  13. Modeling interfacial glass-water reactions: recent advances and current limitations

    International Nuclear Information System (INIS)

    Pierce, Eric M.; Frugier, Pierre; Criscenti, Louise J.; Kwon, Kideok D.; Kerisit, Sebastien N.

    2014-01-01

    Describing the reactions that occur at the glass-water interface and control the development of the altered layer constitutes one of the main scientific challenges impeding existing models from providing accurate radionuclide release estimates. Radionuclide release estimates are a critical component of the safety basis for geologic repositories. The altered layer (i.e., amorphous hydrated surface layer and crystalline reaction products) represents a complex region, both physically and chemically, sandwiched between two distinct boundaries-pristine glass surface at the inner most interface and aqueous solution at the outer most interface. Computational models, spanning different length and timescales, are currently being developed to improve our understanding of this complex and dynamic process with the goal of accurately describing the mesoscale changes that occur as the system evolves. These modeling approaches include geochemical simulations (i.e., classical reaction path simulations and glass reactivity in allowance for alteration layer simulations), Monte Carlo simulations, and molecular dynamics methods. Discussed in this manuscript are the advances and limitations of each modeling approach placed in the context of the glass-water reaction and how collectively these approaches provide insights into the mechanisms that control the formation and evolution of altered layers. New results are presented as examples of each approach. (authors)

  14. Toward a Kinetic Model for Acrylamide Formation in a Glucose-Asparagine Reaction System

    NARCIS (Netherlands)

    Knol, J.J.; Loon, W.A.M.; Linssen, J.P.H.; Ruck, A.L.; Boekel, van M.A.J.S.

    2005-01-01

    A kinetic model for the formation of acrylamide in a glucose-asparagine reaction system is pro-posed. Equimolar solutions (0.2 M) of glucose and asparagine were heated at different tempera-tures (120-200 C) at pH 6.8. Besides the reactants, acrylamide, fructose, and melanoidins were quantified after

  15. Influence of heat and chemical reactions on the Sisko fluid model for ...

    African Journals Online (AJOL)

    The present article studies the effects of heat and chemical reactions on the blood flow through tapered artery with a stenosis. The model incorporates Sisko fluid representation for the blood flow through an axially non-symmetrical but radially symmetric stenosis. Symmetry of the distribution of the wall shearing stress and ...

  16. Modeling of the interplay between single-file diffusion and conversion reaction in mesoporous systems

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jing [Iowa State Univ., Ames, IA (United States)

    2013-01-11

    We analyze the spatiotemporal behavior of species concentrations in a diffusion-mediated conversion reaction which occurs at catalytic sites within linear pores of nanometer diameter. A strict single-file (no passing) constraint occurs in the diffusion within such narrow pores. Both transient and steady-state behavior is precisely characterized by kinetic Monte Carlo simulations of a spatially discrete lattice–gas model for this reaction–diffusion process considering various distributions of catalytic sites. Exact hierarchical master equations can also be developed for this model. Their analysis, after application of mean-field type truncation approximations, produces discrete reaction–diffusion type equations (mf-RDE). For slowly varying concentrations, we further develop coarse-grained continuum hydrodynamic reaction–diffusion equations (h-RDE) incorporating a precise treatment of single-file diffusion (SFD) in this multispecies system. Noting the shortcomings of mf-RDE and h-RDE, we then develop a generalized hydrodynamic (GH) formulation of appropriate gh-RDE which incorporates an unconventional description of chemical diffusion in mixed-component quasi-single-file systems based on a refined picture of tracer diffusion for finite-length pores. The gh-RDE elucidate the non-exponential decay of the steady-state reactant concentration into the pore and the non-mean-field scaling of the reactant penetration depth. Then an extended model of a catalytic conversion reaction within a functionalized nanoporous material is developed to assess the effect of varying the reaction product – pore interior interaction from attractive to repulsive. The analysis is performed utilizing the generalized hydrodynamic formulation of the reaction-diffusion equations which can reliably capture the complex interplay between reaction and restricted transport for both irreversible and reversible reactions.

  17. Development and testing of a compartmentalized reaction network model for redox zones in contaminated aquifers

    Science.gov (United States)

    Abrams , Robert H.; Loague, Keith; Kent, Douglas B.

    1998-01-01

    The work reported here is the first part of a larger effort focused on efficient numerical simulation of redox zone development in contaminated aquifers. The sequential use of various electron acceptors, which is governed by the energy yield of each reaction, gives rise to redox zones. The large difference in energy yields between the various redox reactions leads to systems of equations that are extremely ill-conditioned. These equations are very difficult to solve, especially in the context of coupled fluid flow, solute transport, and geochemical simulations. We have developed a general, rational method to solve such systems where we focus on the dominant reactions, compartmentalizing them in a manner that is analogous to the redox zones that are often observed in the field. The compartmentalized approach allows us to easily solve a complex geochemical system as a function of time and energy yield, laying the foundation for our ongoing work in which we couple the reaction network, for the development of redox zones, to a model of subsurface fluid flow and solute transport. Our method (1) solves the numerical system without evoking a redox parameter, (2) improves the numerical stability of redox systems by choosing which compartment and thus which reaction network to use based upon the concentration ratios of key constituents, (3) simulates the development of redox zones as a function of time without the use of inhibition factors or switching functions, and (4) can reduce the number of transport equations that need to be solved in space and time. We show through the use of various model performance evaluation statistics that the appropriate compartment choice under different geochemical conditions leads to numerical solutions without significant error. The compartmentalized approach described here facilitates the next phase of this effort where we couple the redox zone reaction network to models of fluid flow and solute transport.

  18. Reaction-diffusion processes in zero transverse dimensions as toy models for high-energy QCD

    International Nuclear Information System (INIS)

    Armesto, Nestor; Bondarenko, Sergey; Quiroga-Arias, Paloma; Milhano, Jose Guilherme

    2008-01-01

    We examine numerically different zero-dimensional reaction-diffusion processes as candidate toy models for high-energy QCD evolution. Of the models examined-Reggeon Field Theory, Directed Percolation and Reversible Processes-only the latter shows the behaviour commonly expected, namely an increase of the scattering amplitude with increasing rapidity. Further, we find that increasing recombination terms, quantum loops and the heuristic inclusion of a running of the couplings, generically slow down the evolution.

  19. Traveling Wave Solutions of Reaction-Diffusion Equations Arising in Atherosclerosis Models

    Directory of Open Access Journals (Sweden)

    Narcisa Apreutesei

    2014-05-01

    Full Text Available In this short review article, two atherosclerosis models are presented, one as a scalar equation and the other one as a system of two equations. They are given in terms of reaction-diffusion equations in an infinite strip with nonlinear boundary conditions. The existence of traveling wave solutions is studied for these models. The monostable and bistable cases are introduced and analyzed.

  20. A Geochemical Reaction Model for Titration of Contaminated Soil and Groundwater at the Oak Ridge Reservation

    Science.gov (United States)

    Zhang, F.; Parker, J. C.; Gu, B.; Luo, W.; Brooks, S. C.; Spalding, B. P.; Jardine, P. M.; Watson, D. B.

    2007-12-01

    This study investigates geochemical reactions during titration of contaminated soil and groundwater at the Oak Ridge Reservation in eastern Tennessee. The soils and groundwater exhibits low pH and high concentrations of aluminum, calcium, magnesium, manganese, various trace metals such as nickel and cobalt, and radionuclides such as uranium and technetium. The mobility of many of the contaminant species diminishes with increasing pH. However, base additions to increase pH are strongly buffered by various precipitation/dissolution and adsorption/desorption reactions. The ability to predict acid-base behavior and associated geochemical effects is thus critical to evaluate remediation performance of pH manipulation strategies. This study was undertaken to develop a practical but generally applicable geochemical model to predict aqueous and solid-phase speciation during soil and groundwater titration. To model titration in the presence of aquifer solids, an approach proposed by Spalding and Spalding (2001) was utilized, which treats aquifer solids as a polyprotic acid. Previous studies have shown that Fe and Al-oxyhydroxides strongly sorb dissolved Ni, U and Tc species. In this study, since the total Fe concentration is much smaller than that of Al, only ion exchange reactions associated with Al hydroxides are considered. An equilibrium reaction model that includes aqueous complexation, precipitation, ion exchange, and soil buffering reactions was developed and implemented in the code HydroGeoChem 5.0 (HGC5). Comparison of model results with experimental titration curves for contaminated groundwater alone and for soil- water systems indicated close agreement. This study is expected to facilitate field-scale modeling of geochemical processes under conditions with highly variable pH to develop practical methods to control contaminant mobility at geochemically complex sites.

  1. Reaction mechanisms in the radiolysis of peptides, polypeptides and proteins II reactions at side-chain loci in model systems

    International Nuclear Information System (INIS)

    Garrison, W.M.

    1983-11-01

    The major emphasis in radiation biology at the molecular level has been on the nucleic acid component of the nucleic acid-protein complex because of its primary genetic importance. But there is increasing evidence that radiation damage to the protein component also has important biological implications. Damage to capsid protein now appears to be a major factor in the radiation inactivation of phage and other viruses. And, there is increasing evidence that radiation-chemical change in the protein component of chromation leads to changes in the stability of the repressor-operator complexes involved in gene expression. Knowledge of the radiation chemistry of protein is also of importance in other fields such as the application of radiation sterilization to foods and drugs. Recent findings that a class of compounds, the α,α'-diaminodicarboxylic acids, not normally present in food proteins, are formed in protein radiolysis is of particular significance since certain of their peptide derivatives have been showing to exhibit immunological activity. The purpose of this review is to bring together and to correlate our present knowledge of products and mechanisms in the radiolysis of peptides, polypeptides and proteins both aqueous and solid-state. In part 1 we presented a discussion of the radiation-induced reactions of the peptide main-chain in model peptide and polypeptide systems. Here in part 2 the emphasis is on the competing radiation chemistry at side-chain loci of peptide derivatives of aliphatic, aromatic-unsaturated and sulfur-containing amino acids in similar systems. Information obtained with the various experimental techniques of product analysis, competition kinetics, spin-trapping, pulse radiolysis, and ESR spectroscopy are included

  2. Modeling and Design of Container Terminal Operations

    NARCIS (Netherlands)

    D. Roy (Debjit); M.B.M. de Koster (René)

    2014-01-01

    textabstractDesign of container terminal operations is complex because multiple factors affect the operational perfor- mance. These factors include: topological constraints, a large number of design parameters and settings, and stochastic interactions that interplay among the quayside, vehicle

  3. Problem of designing composite systems with allowance for reactions between phases

    International Nuclear Information System (INIS)

    Seredenko, V.N.; Yatsko, B.G.

    1986-01-01

    The authors study the effect of interphase chemical reactions on the formation of a composite, determine its corrected mechanical characteristics, and subsequently study the stress-strain state of the composite system in the presence of interphase structures. Specific examples of composite systems with a titanium matrix and reinforcing boron fibers are examined. Two cases are considered, the fibers have or do not have a coating of silicon carbide. Graphs illustrate the stress concentration for the boron-titanium composite system

  4. Design and implementation of a generalized laboratory data model

    Directory of Open Access Journals (Sweden)

    Nhan Mike

    2007-09-01

    Full Text Available Abstract Background Investigators in the biological sciences continue to exploit laboratory automation methods and have dramatically increased the rates at which they can generate data. In many environments, the methods themselves also evolve in a rapid and fluid manner. These observations point to the importance of robust information management systems in the modern laboratory. Designing and implementing such systems is non-trivial and it appears that in many cases a database project ultimately proves unserviceable. Results We describe a general modeling framework for laboratory data and its implementation as an information management system. The model utilizes several abstraction techniques, focusing especially on the concepts of inheritance and meta-data. Traditional approaches commingle event-oriented data with regular entity data in ad hoc ways. Instead, we define distinct regular entity and event schemas, but fully integrate these via a standardized interface. The design allows straightforward definition of a "processing pipeline" as a sequence of events, obviating the need for separate workflow management systems. A layer above the event-oriented schema integrates events into a workflow by defining "processing directives", which act as automated project managers of items in the system. Directives can be added or modified in an almost trivial fashion, i.e., without the need for schema modification or re-certification of applications. Association between regular entities and events is managed via simple "many-to-many" relationships. We describe the programming interface, as well as techniques for handling input/output, process control, and state transitions. Conclusion The implementation described here has served as the Washington University Genome Sequencing Center's primary information system for several years. It handles all transactions underlying a throughput rate of about 9 million sequencing reactions of various kinds per month and

  5. Deeper Insight into the Diels-Alder Reaction through the Activation Strain Model.

    Science.gov (United States)

    Fernández, Israel; Bickelhaupt, F Matthias

    2016-12-06

    In this Focus Review, we present the application of the so-called Activation Strain Model of chemical reactivity to the Diels-Alder cycloaddition reaction. To this end, representative recent examples have been selected to illustrate the power of this new computational approach to gain a deeper quantitative understanding of this fundamental process in chemistry. We cover a wide range of issues, such as, the "endo-rule", reactivity trends emerging from systematic variation in the reactants' strain, and cycloaddition reactions involving relevant species in material science, that is, fullerenes, polycyclic aromatic hydrocarbons and nanotubes. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Pre-equilibrium (exciton) model and the heavy-ion reactions with cluster emission

    CERN Document Server

    Betak, E

    2015-01-01

    We bring the possibility to include the cluster emission into the statistical pre-equilibrium (exciton) model enlarged for considering also the heavy ion collisions. At this moment, the calculations have been done without treatment of angular momentum variables, but all the approach can be straightforwardly applied to heavy-ion reactions with cluster emission including the angular momentum variables. The direct motivation of this paper is a possibility of producing the superdeformed nuclei, which are easier to be detected in heavy-ion reactions than in those induced by light projectiles (nucleons, deuterons, $\\alpha$-particles).

  7. Mathematical modelling of light-induced electric reaction of Cucurbita pepo L. leaves

    Directory of Open Access Journals (Sweden)

    Jan Stolarek

    2014-01-01

    Full Text Available The bioelectRIc reactions of 14-16 day old plants of pumpkin (Cucurbita pepo L. and internodal cells of Nitellopsis obtusa to the action of visible and ultraviolet light (UV-C were studied. The possibility of analyzing the bioelectric reaction of pumpkin plants induced by visible light by means of mathematical modelling using a linear differential equation of the second order was considered. The solution of this equation (positive and negative functions can, in a sufficient way, reflect the participation of H+ and CI- ions in the generation of the photoelectric response in green plant cells.

  8. Analysis and Comparison of Typical Models within Distribution Network Design

    DEFF Research Database (Denmark)

    Jørgensen, Hans Jacob; Larsen, Allan; Madsen, Oli B.G.

    This paper investigates the characteristics of typical optimisation models within Distribution Network Design. During the paper fourteen models known from the literature will be thoroughly analysed. Through this analysis a schematic approach to categorisation of distribution network design models...... for educational purposes. Furthermore, the paper can be seen as a practical introduction to network design modelling as well as a being an art manual or recipe when constructing such a model....

  9. Noise-and delay-induced phase transitions of the dimer–monomer surface reaction model

    International Nuclear Information System (INIS)

    Zeng Chunhua; Wang Hua

    2012-01-01

    Highlights: ► We study the dimer–monomer surface reaction model. ► We show that noise induces first-order irreversible phase transition (IPT). ► Combination of noise and time-delayed feedback induce first- and second-order IPT. ► First- and second-order IPT is viewed as noise-and delay-induced phase transitions. - Abstract: The effects of noise and time-delayed feedback in the dimer–monomer (DM) surface reaction model are investigated. Applying small delay approximation, we construct a stochastic delayed differential equation and its Fokker–Planck equation to describe the state evolution of the DM reaction model. We show that the noise can only induce first-order irreversible phase transition (IPT) characteristic of the DM model, however the combination of the noise and time-delayed feedback can simultaneously induce first- and second-order IPT characteristics of the DM model. Therefore, it is shown that the well-known first- and second-order IPT characteristics of the DM model may be viewed as noise-and delay-induced phase transitions.

  10. Experimental study and numerical modelling of geochemical reactions occurring during uranium in situ recovery (ISR) mining

    International Nuclear Information System (INIS)

    Ben Simon, R.

    2011-09-01

    The in situ Recovery (ISR) method consists of ore mining by in situ chemical leaching with acid or alkaline solutions. ISR takes place underground and is therefore limited to the analysis of the pumped solutions, hence ISR mine management is still empirical. Numerical modelling has been considered to achieve more efficient management of this process. Three different phenomena have to be taken into account for numerical simulations of uranium ISR mining: (1) geochemical reactions; (2) the kinetics of these reactions, and (3) hydrodynamic transport with respect to the reaction kinetics. Leaching tests have been conducted on ore samples from an uranium mine in Tortkuduk (Kazakhstan) where ISR is conducted by acid leaching. Two types of leaching experiments were performed: (1) tests in batch reactors; and (2) extraction in flow through columns. The assumptions deduced from the leaching tests were tested and validated by modelling the laboratory experiments with the numerical codes CHESS and HYTEC, both developed at the Geosciences research center of Mines ParisTech. A well-constrained 1D hydrogeochemical transport model of the ISR process at laboratory-scale was proposed. It enables to translate the chemical release sequence that is observed during experiments into a geochemical reaction sequence. It was possible to highlight the controlling factors of uranium dissolution, and the precipitation of secondary mineral phase in the deposit, as well as the determination of the relative importance of these factors. (author)

  11. A Stefan model for mass transfer in a rotating disk reaction vessel

    KAUST Repository

    BOHUN, C. S.

    2015-05-04

    Copyright © Cambridge University Press 2015. In this paper, we focus on the process of mass transfer in the rotating disk apparatus formulated as a Stefan problem with consideration given to both the hydrodynamics of the process and the specific chemical reactions occurring in the bulk. The wide range in the reaction rates of the underlying chemistry allows for a natural decoupling of the problem into a simplified set of weakly coupled convective-reaction-diffusion equations for the slowly reacting chemical species and a set of algebraic relations for the species that react rapidly. An analysis of the chemical equilibrium conditions identifies an expansion parameter and a reduced model that remains valid for arbitrarily large times. Numerical solutions of the model are compared to an asymptotic analysis revealing three distinct time scales and chemical diffusion boundary layer that lies completely inside the hydrodynamic layer. Formulated as a Stefan problem, the model generalizes the work of Levich (Levich and Spalding (1962) Physicochemical hydrodynamics, vol. 689, Prentice-Hall Englewood Cliffs, NJ) and will help better understand the natural limitations of the rotating disk reaction vessel when consideration is made for the reacting chemical species.

  12. Electrophilic properties of patulin. Adduct structures and reaction pathways with 4-bromothiophenol and other model nucleophiles.

    Science.gov (United States)

    Fliege, R; Metzler, M

    2000-05-01

    The mycotoxin patulin (PAT) is believed to exert its cytotoxic and chromosome-damaging effects by forming covalent adducts with essential cellular thiols. Since the chemical structures of such adducts are unknown to date, we have studied the reaction of PAT and its O-acetylated derivative with the monofunctional thiol model compound 4-bromothiophenol (BTP), which was chosen due to analytical advantages. By means of analytical and preparative high-performance liquid chromatography, 16 adducts of PAT and 3 adducts of acetyl-PAT were isolated and their chemical structures elucidated by (1)H and (13)C NMR, IR, and UV spectroscopy. Time course studies and analysis of daughter product formation from isolated intermediate adducts led to a detailed scheme for the reaction of PAT with BTP. The structures of adducts of PAT formed with other model nucleophiles, e. g., the aliphatic thiol 2-mercaptoethanol and the aromatic amine 4-bromoaniline, were also elucidated and found to corroborate the reaction scheme. In addition, one further reaction pathway was observed with 2-mercaptoethanol, which appears to be independent from those found for BTP. Our study with model nucleophiles provides insights into the electrophilic reactivity of PAT and proved to be useful for the structure elucidation of PAT adducts with biological nucleophiles of toxicological relevance, as will be reported by Fliege and Metzler [(2000) Chem. Res. Toxicol. 13, 373-381].

  13. Computational comparison of quantum-mechanical models for multistep direct reactions

    International Nuclear Information System (INIS)

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

    1993-01-01

    We have carried out a computational comparison of all existing quantum-mechanical models for multistep direct (MSD) reactions. The various MSD models, including the so-called Feshbach-Kerman-Koonin, Tamura-Udagawa-Lenske and Nishioka-Yoshida-Weidenmueller models, have been implemented in a single computer system. All model calculations thus use the same set of parameters and the same numerical techniques; only one adjustable parameter is employed. The computational results have been compared with experimental energy spectra and angular distributions for several nuclear reactions, namely, 90 Zr(p,p') at 80 MeV, 209 Bi(p,p') at 62 MeV, and 93 Nb(n,n') at 25.7 MeV. In addition, the results have been compared with the Kalbach systematics and with semiclassical exciton model calculations. All quantum MSD models provide a good fit to the experimental data. In addition, they reproduce the systematics very well and are clearly better than semiclassical model calculations. We furthermore show that the calculated predictions do not differ very strongly between the various quantum MSD models, leading to the conclusion that the simplest MSD model (the Feshbach-Kerman-Koonin model) is adequate for the analysis of experimental data

  14. cycloaddition reactions

    Indian Academy of Sciences (India)

    Unknown

    Molecular Modeling Group, Organic Chemical Sciences, Indian Institute of Chemical Technology,. Hyderabad ... thus obtained are helpful to model the regioselectivity ... compromise to model Diels–Alder reactions involving ...... acceptance.

  15. Detailed Reaction Kinetics for CFD Modeling of Nuclear Fuel Pellet Coating for High Temperature Gas-Cooled Reactors

    International Nuclear Information System (INIS)

    Battaglia, Francine

    2008-01-01

    . Furthermore, fast chemistry techniques would be coupled to MFIX to effectively treat the complex chemistry thus improve the computational efforts. Based on the reaction kinetics modeling, it was determined that the detailed set of chemical reactions for the thermal decomposition of a methyltrichlorosilane (MTS)/H2 mixture consisted of 45 species and 114 gas-phase reactions. Further work identified a mechanism consisting of approximately 60 surface reactions for the surface chemistry of SiC chemical vapor deposition. A reduced mechanism for the MTS gas-phase pyrolysis was constructed using the scanning method based on optimization concepts, which consisted of only 28 species and 29 reactions. The benefits of this project are that we have determined gas-phase species produced during and after the various decomposition reactions of MTS. The success of the computational approaches can now be used to predict the complex chemistry associated with the CVD process in producing nuclear fuel. It is expected that the knowledge we acquired can be easily transferred and that it will contribute to further experimental investigations. Furthermore, the computational techniques can now be used for reactor design and optimization for the next generation of nuclear reactors

  16. Investigation of nucleon-induced reactions in the Fermi energy domain within the microscopic DYWAN model

    Energy Technology Data Exchange (ETDEWEB)

    Sebille, F.; Bonilla, C. [SUBATECH, Universite de Nantes, CNRS/IN2P3, 44 - Nantes (France); Blideanu, V.; Lecolley, J.F. [Laboratoire de Physique Corpusculaire, ENSICAEN, Universite de Caen, IN2P3-CNRS, 14 - Caen (France)

    2004-06-01

    A microscopic investigation of nucleon-induced reactions is addressed within the DYWAN model, which is based on the projection methods of out of equilibrium statistical physics and on the mathematical theory of wavelets. Due to a strongly compressed representation of the fermionic wave-functions, the numerical simulations of the nucleon transport in target are therefore able to preserve the quantum nature of the colliding system, as well as a least biased many-body information needed to keep track of the cluster formation. A special attention is devoted to the fingerprints of the phase space topology induced by the fluctuations of the self-consistent mean-field. Comparisons be ween theoretical results and experimental data point out that ETDHF type approaches are well suited to describe reaction mechanisms in the Fermi energy domain. The observed sensitivity to physical effects shows that the nucleon-induced reactions provide a valuable probe of the nuclear interaction in this range of energy. (authors)

  17. Semi empirical model for astrophysical nuclear fusion reactions of 1≤Z≤15

    International Nuclear Information System (INIS)

    Manjunatha, H.C.; Seenappa, L.; Sridhar, K.N.

    2017-01-01

    The fusion reaction is one of the most important reactions in the stellar evolution. Due to the complicated reaction mechanism of fusion, there is great uncertainty in the reaction rate which limits our understanding of various stellar objects. Low z elements are formed through many fusion reactions such as "4He+"1"2C→"1"6O, "1"2C+"1"2C→"2"0Ne+"4He, "1"2C+"1"2C→"2"3Na, "1"2C+"1"2C→"2"3Mg, "1"6O+"1"6O→"2"8Si+"4He, "1"2C+"1H→"1"3N and "1"3C+"4He→"1"6O. A detail study is required on Coulomb and nuclear interaction in formation of low Z elements in stars through fusion reactions. For astrophysics, the important energy range extends from 1 MeV to 3 MeV in the center of mass frame, which is only partially covered by experiments. In the present work, we have studied the basic fusion parameters such as barrier heights (V_B), positions (R_B), curvature of the inverted parabola (ħω_1) for fusion barrier, cross section and compound nucleus formation probability (P_C_N) and fusion process in the low Z element (1≤Z≤15) formation process. For each isotope, we have studied all possible projectile-target combinations. We have also studied the astrophysical S(E) factor for these reactions. Based on this study, we have formulated the semi empirical relations for barrier heights (V_B), positions (R_B), curvature of the inverted parabola and hence for the fusion cross section and astrophysical S(E) factor. The values produced by the present model compared with the experiments and data available in the literature. (author)

  18. A reaction-diffusion model of CO2 influx into an oocyte

    Science.gov (United States)

    Somersalo, Erkki; Occhipinti, Rossana; Boron, Walter F.; Calvetti, Daniela

    2012-01-01

    We have developed and implemented a novel mathematical model for simulating transients in surface pH (pHS) and intracellular pH (pHi) caused by the influx of carbon dioxide (CO2) into a Xenopus oocyte. These transients are important tools for studying gas channels. We assume that the oocyte is a sphere surrounded by a thin layer of unstirred fluid, the extracellular unconvected fluid (EUF), which is in turn surrounded by the well-stirred bulk extracellular fluid (BECF) that represents an infinite reservoir for all solutes. Here, we assume that the oocyte plasma membrane is permeable only to CO2. In both the EUF and intracellular space, solute concentrations can change because of diffusion and reactions. The reactions are the slow equilibration of the CO2 hydration-dehydration reactions and competing equilibria among carbonic acid (H2CO3)/bicarbonate ( HCO3-) and a multitude of non-CO2/HCO3- buffers. Mathematically, the model is described by a coupled system of reaction-diffusion equations that—assuming spherical radial symmetry—we solved using the method of lines with appropriate stiff solvers. In agreement with experimental data (Musa-Aziz et al, PNAS 2009, 106:5406–5411), the model predicts that exposing the cell to extracellular 1.5% CO2/10 mM HCO3- (pH 7.50) causes pHi to fall and pHS to rise rapidly to a peak and then decay. Moreover, the model provides insights into the competition between diffusion and reaction processes when we change the width of the EUF, membrane permeability to CO2, native extra-and intracellular carbonic anhydrase-like activities, the non-CO2/HCO3- (intrinsic) intracellular buffering power, or mobility of intrinsic intracellular buffers. PMID:22728674

  19. Nonlinear electromechanical modelling and dynamical behavior analysis of a satellite reaction wheel

    Science.gov (United States)

    Aghalari, Alireza; Shahravi, Morteza

    2017-12-01

    The present research addresses the satellite reaction wheel (RW) nonlinear electromechanical coupling dynamics including dynamic eccentricity of brushless dc (BLDC) motor and gyroscopic effects, as well as dry friction of shaft-bearing joints (relative small slip) and bearing friction. In contrast to other studies, the rotational velocity of the flywheel is considered to be controllable, so it is possible to study the reaction wheel dynamical behavior in acceleration stages. The RW is modeled as a three-phases BLDC motor as well as flywheel with unbalances on a rigid shaft and flexible bearings. Improved Lagrangian dynamics for electromechanical systems is used to obtain the mathematical model of the system. The developed model can properly describe electromechanical nonlinear coupled dynamical behavior of the satellite RW. Numerical simulations show the effectiveness of the presented approach.

  20. Dose-stochastic radiobiological effect relationship in model of two reactions and estimation of radiation risk

    International Nuclear Information System (INIS)

    Komochkov, M.M.

    1997-01-01

    The model of dose-stochastic effect relationship for biological systems capable of self-defence under danger factor effect is developed. A defence system is realized in two forms of organism reaction, which determine innate μ n and adaptive μ a radiosensitivities. The significances of μ n are determined by host (inner) factors; and the significances of μ a , by external factors. The possibilities of adaptive reaction are determined by the coefficient of capabilities of the defence system. The formulas of the dose-effect relationship are the solutions of differential equations of assumed process in the defence system of organism. The model and formulas have been checked both at cell and at human levels. Based on the model and personal monitoring data, the estimation of radiation risk at the Joint Institute for Nuclear Research is done