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

An effective rate equation approach to reaction kinetics in small volumes: theory and application to biochemical reactions in nonequilibrium steady-state conditions.

Science.gov (United States)

Grima, R

2010-07-21

Chemical master equations provide a mathematical description of stochastic reaction kinetics in well-mixed conditions. They are a valid description over length scales that are larger than the reactive mean free path and thus describe kinetics in compartments of mesoscopic and macroscopic dimensions. The trajectories of the stochastic chemical processes described by the master equation can be ensemble-averaged to obtain the average number density of chemical species, i.e., the true concentration, at any spatial scale of interest. For macroscopic volumes, the true concentration is very well approximated by the solution of the corresponding deterministic and macroscopic rate equations, i.e., the macroscopic concentration. However, this equivalence breaks down for mesoscopic volumes. These deviations are particularly significant for open systems and cannot be calculated via the Fokker-Planck or linear-noise approximations of the master equation. We utilize the system-size expansion including terms of the order of Omega(-1/2) to derive a set of differential equations whose solution approximates the true concentration as given by the master equation. These equations are valid in any open or closed chemical reaction network and at both the mesoscopic and macroscopic scales. In the limit of large volumes, the effective mesoscopic rate equations become precisely equal to the conventional macroscopic rate equations. We compare the three formalisms of effective mesoscopic rate equations, conventional rate equations, and chemical master equations by applying them to several biochemical reaction systems (homodimeric and heterodimeric protein-protein interactions, series of sequential enzyme reactions, and positive feedback loops) in nonequilibrium steady-state conditions. In all cases, we find that the effective mesoscopic rate equations can predict very well the true concentration of a chemical species. This provides a useful method by which one can quickly determine the

Fluid transport in reaction induced fractures

Science.gov (United States)

Ulven, Ole Ivar; Sun, WaiChing; Malthe-Sørenssen, Anders

2015-04-01

The process of fracture formation due to a volume increasing chemical reaction has been studied in a variety of different settings, e.g. weathering of dolerites by Røyne et al. te{royne}, serpentinization and carbonation of peridotite by Rudge et al. te{rudge} and replacement reactions in silica-poor igneous rocks by Jamtveit et al. te{jamtveit}. It is generally assumed that fracture formation will increase the net permeability of the rock, and thus increase the reactant transport rate and subsequently the total rate of material conversion, as summarised by Kelemen et al. te{kelemen}. Ulven et al. te{ulven_1} have shown that for fluid-mediated processes the ratio between chemical reaction rate and fluid transport rate in bulk rock controls the fracture pattern formed, and Ulven et al. te{ulven_2} have shown that instantaneous fluid transport in fractures lead to a significant increase in the total rate of the volume expanding process. However, instantaneous fluid transport in fractures is clearly an overestimate, and achievable fluid transport rates in fractures have apparently not been studied in any detail. Fractures cutting through an entire domain might experience relatively fast advective reactant transport, whereas dead-end fractures will be limited to diffusion of reactants in the fluid, internal fluid mixing in the fracture or capillary flow into newly formed fractures. Understanding the feedback process between fracture formation and permeability changes is essential in assessing industrial scale CO2 sequestration in ultramafic rock, but little is seemingly known about how large the permeability change will be in reaction-induced fracturing. In this work, we study the feedback between fracture formation during volume expansion and fluid transport in different fracture settings. We combine a discrete element model (DEM) describing a volume expanding process and the related fracture formation with different models that describe the fluid transport in the

Determination of the Molar Volume of Hydrogen from the Metal-Acid Reaction: An Experimental Alternative.

Science.gov (United States)

de Berg, Kevin; Chapman, Ken

1996-01-01

Describes an alternative technique for determining the molar volume of hydrogen from the metal-acid reaction in which the metal sample is encased in a specially prepared cage and a pipette filler is used to fill an inverted burette with water. Eliminates some difficulties encountered with the conventional technique. (JRH)

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.

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.

A model for phase evolution and volume expansion in tube type Nb3Sn conductors

Science.gov (United States)

Xu, X.; Sumption, M. D.; Collings, E. W.

2013-12-01

In this work, an analytic model for phase formation and volume expansion during heat treatment in tube type Nb3Sn strands is presented. Tube type Nb3Sn conductors consist of Nb or Nb-Ta alloy tube with a simple Cu/Sn binary metal insert to form the basic subelement (filament). A number of these elements, each with an outer Cu jacket, are restacked to form a multifilamentary strand. The present tube type conductors, with 4.2 K, 12 T non-Cu critical current density (Jc) in the 2000-2500 A mm-2 range and effective subelement diameters (deff) in the 12-36 μm range, are of interest for a number of applications. During the reaction of typical tube type strands, the Sn-Cu becomes molten and reacts with the Nb tube first to form NbSn2, then Nb6Sn5. At later times in the reaction sequence, all of the NbSn2 and Nb6Sn5 is converted to Nb3Sn. Some of the Nb3Sn is formed by a Nb-Sn reaction and has a fine grain (FG) structure, while some is converted from Nb6Sn5, which results in a coarse grain (CG) region. The fractions of FG and CG A15 are important in determining the final conductor properties. In this work we develop an analytic model to predict the radial extents of the various phases, and in particular the final FG and CG fractions based on the starting Nb, Cu, and Sn amounts in the subelements. The model is then compared to experimental results and seen to give reasonable agreement. By virtue of this model we outline an approach to minimize the CG regions in tube type and PIT strands and maximize the final FG area fractions. Furthermore, the volume change during the various reaction stages was also studied. It is proposed that the Sn content in the Cu-Sn alloy has a crucial influence on the radial expansion.

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

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…

Understanding and Improvement of an Experiment Measuring Chemical Reaction Rates by Monitoring Volume Change of a Gas: On the Reaction between HCl(aq) and Mg(s)

International Nuclear Information System (INIS)

Bang, Jeong Ah; Yoon, Hee Sook; Jeong, Dae Hong; Choi, Won Ho

2006-01-01

In this study we analyzed and improved an experiment measuring chemical reaction rates introduced in the high school science textbooks through an understanding of the phenomena observed in carrying out the experiment. For this purpose, the contents of textbooks related to the experiment were analyzed, and the problems observed in carrying out the experiment were addressed through experimental analysis. When the experiment was carried out by the method of aquatic transposition presented in textbooks, the observed volume change of H 2 gas was delayed and chemical reaction rate was increased in the early stage of reaction period. To resolve these problems, an improved method for measuring the reaction rates was suggested. In the improved experiment the reaction rate was measured to be constant on time, which was interpreted in terms of the concentration of H + and the surface area of magnesium

Effects of uncertainty in model predictions of individual tree volume on large area volume estimates

Science.gov (United States)

Ronald E. McRoberts; James A. Westfall

2014-01-01

Forest inventory estimates of tree volume for large areas are typically calculated by adding model predictions of volumes for individual trees. However, the uncertainty in the model predictions is generally ignored with the result that the precision of the large area volume estimates is overestimated. The primary study objective was to estimate the effects of model...

Modeling of the flame propagation in coal-dust- methane air mixture in an enclosed sphere volume

International Nuclear Information System (INIS)

Krainov, A Yu; Moiseeva, K M

2016-01-01

The results of the numerical simulation of the flame front propagation in coal-dust- methane-air mixture in an enclosed volume with the ignition source in the center of the volume are presented. The mathematical model is based on a dual-velocity two-phase model of the reacting gas-dispersion medium. The system of equations includes the mass-conversation equation, the impulse-conversation equation, the total energy-conversation equation of the gas and particles taking into account the thermal conductivity and chemical reactions in the gas and on the particle surface, mass-conversation equation of the mixture gas components considering the diffusion and the burn-out and the particle burn-out equation. The influence of the coal particle mass on the pressure in the volume after the mixture burn out and on the burn-out time has been investigated. It has been shown that the burning rate of the coal-dust methane air mixtures depends on the coal particle size. (paper)

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...

Theoretical analysis of thermal molten metal-water reactions

International Nuclear Information System (INIS)

Schwalbe, W.

1982-01-01

In experiments with greater masses (kg-scale) two extreme cases had been oberved during the course of reaction when hot melt reacted with a vaporizable cooler liquid. Relatively mild hot interactions with slow pressure build-up and small pressure peak in the reaction volume often occurred but there were also some very violent reactions (steam explosions) where a remarkable portion of thermal energy had been transformed into mechanical energy with high pressure peaks. For the two types of reactions overall models for water as a coolant are developed here. Based on calculations and on comparisons with corresponding experiments it is shown that a relatively mild course of reaction can be explained by a fragmentation of the melt under following violent evaporation of the cooling medium. Pressures only with small reaction volumes up to the MPa range can be found in these reactions. The calculations, for example of Bird and Millington, showed a pressure maximum of 1 MPa after 170 ms of the start of the reaction; this agrees very well with the result of the experiment of 1.08 MPa. (orig./GL) [de

Model of defect reactions and the influence of clustering in pulse-neutron-irradiated Si

International Nuclear Information System (INIS)

Myers, S. M.; Cooper, P. J.; Wampler, W. R.

2008-01-01

Transient reactions among irradiation defects, dopants, impurities, and carriers in pulse-neutron-irradiated Si were modeled taking into account the clustering of the primal defects in recoil cascades. Continuum equations describing the diffusion, field drift, and reactions of relevant species were numerically solved for a submicrometer spherical volume, within which the starting radial distributions of defects could be varied in accord with the degree of clustering. The radial profiles corresponding to neutron irradiation were chosen through pair-correlation-function analysis of vacancy and interstitial distributions obtained from the binary-collision code MARLOWE, using a spectrum of primary recoil energies computed for a fast-burst fission reactor. Model predictions of transient behavior were compared with a variety of experimental results from irradiated bulk Si, solar cells, and bipolar-junction transistors. The influence of defect clustering during neutron bombardment was further distinguished through contrast with electron irradiation, where the primal point defects are more uniformly dispersed

Comparison of actual tidal volume in neonatal lung model volume control ventilation using three ventilators.

Science.gov (United States)

Toyama, H; Endo, Y; Ejima, Y; Matsubara, M; Kurosawa, S

2011-07-01

In neonates, small changes in tidal volumes (V(T)) may lead to complications. Previous studies have shown a significant difference between ventilator-measured tidal volume and tidal volume delivered (actual V(T)). We evaluated the accuracy of three different ventilators to deliver small V(T) during volume-controlled ventilation. We tested Servo 300, 840 ventilator and Evita 4 Neoflow ventilators with lung models simulating normal and injured neonatal lung compliance models. Gas volume delivered from the ventilator into the test circuit (V(TV)) and actual V(T) to the test lung were measured using Ventrak respiration monitors at set V(T) (30 ml). The gas volume increase of the breathing circuit was then calculated. Tidal volumes of the SV300 and PB840 in both lung models were similar to the set V(T) and the actual tidal volumes in the injured model (20.7 ml and 19.8 ml, respectively) were significantly less than that in the normal model (27.4 ml and 23.4 ml). PB840 with circuit compliance compensation could not improve the actual V(T). V(TV) of the EV4N in the normal and the injured models (37.8 ml and 46.6 ml) were markedly increased compared with set V(T), and actual V(T) were similar to set V(T) in the normal and injured model (30.2 ml and 31.9 ml, respectively). EV4N measuring V(T) close to the lung could match actual V(T) to almost the same value as the set V(T) however the gas volume of the breathing circuit was increased. If an accurate value for the patient's actual V(T) is needed, this V(T) must be measured by a sensor located between the Y-piece and the tracheal tube.

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)

Microdosimetric concepts for indirect radiation reactions

International Nuclear Information System (INIS)

Pohlit, W.

1976-01-01

It is the aim of microdosimetric models to get information about the influence of microscopic energy deposition by radiation on radiation reactions. Two parameters are always of interest: the energy necessary to produce a certain reaction and the volume in which this energy has to be desposited. In the simple case of an aqueous solution with point targets a complete description of radiation reactions in targets with various concentrations can be given. This model takes into consideration the distinct energy deposition on the particle track, diffusion of radicals and a mean energy necessary for a certain reaction at the target. Typical dose effect curves are obtained which allow the determination of all these quantities from experiments. The model has been tested with the oxydation of iron atoms in aqueous solutions and has been applied for more complex targets such as different alcohols and amino acids. The oxygen consumption in these reactions is used as an easy method for continuous measurement of these indirect reactions. It is the aim of such experiments to get enough quantitative microscopic data on indirect radiation reactions that these reactions can also be followed in living cells

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.

Confining Domains Lead to Reaction Bursts: Reaction Kinetics in the Plasma Membrane

Science.gov (United States)

Kalay, Ziya; Fujiwara, Takahiro K.; Kusumi, Akihiro

2012-01-01

Confinement of molecules in specific small volumes and areas within a cell is likely to be a general strategy that is developed during evolution for regulating the interactions and functions of biomolecules. The cellular plasma membrane, which is the outermost membrane that surrounds the entire cell, was considered to be a continuous two-dimensional liquid, but it is becoming clear that it consists of numerous nano-meso-scale domains with various lifetimes, such as raft domains and cytoskeleton-induced compartments, and membrane molecules are dynamically trapped in these domains. In this article, we give a theoretical account on the effects of molecular confinement on reversible bimolecular reactions in a partitioned surface such as the plasma membrane. By performing simulations based on a lattice-based model of diffusion and reaction, we found that in the presence of membrane partitioning, bimolecular reactions that occur in each compartment proceed in bursts during which the reaction rate is sharply and briefly increased even though the asymptotic reaction rate remains the same. We characterized the time between reaction bursts and the burst amplitude as a function of the model parameters, and discussed the biological significance of the reaction bursts in the presence of strong inhibitor activity. PMID:22479350

Confining domains lead to reaction bursts: reaction kinetics in the plasma membrane.

Directory of Open Access Journals (Sweden)

Ziya Kalay

Full Text Available Confinement of molecules in specific small volumes and areas within a cell is likely to be a general strategy that is developed during evolution for regulating the interactions and functions of biomolecules. The cellular plasma membrane, which is the outermost membrane that surrounds the entire cell, was considered to be a continuous two-dimensional liquid, but it is becoming clear that it consists of numerous nano-meso-scale domains with various lifetimes, such as raft domains and cytoskeleton-induced compartments, and membrane molecules are dynamically trapped in these domains. In this article, we give a theoretical account on the effects of molecular confinement on reversible bimolecular reactions in a partitioned surface such as the plasma membrane. By performing simulations based on a lattice-based model of diffusion and reaction, we found that in the presence of membrane partitioning, bimolecular reactions that occur in each compartment proceed in bursts during which the reaction rate is sharply and briefly increased even though the asymptotic reaction rate remains the same. We characterized the time between reaction bursts and the burst amplitude as a function of the model parameters, and discussed the biological significance of the reaction bursts in the presence of strong inhibitor activity.

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...

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.

Prediction of bakery products nutritive value based on mathematical modeling of biochemical reactions

Directory of Open Access Journals (Sweden)

E. I. Ponomareva

2013-01-01

Full Text Available Researches are devoted to identifying changes in the chemical composition of whole-grain wheat bread during baking and to forecasting of food value of bakery products by mathematical modeling of biochemical transformations. The received model represents the invariant composition, considering speed of biochemical reactions at a batch of bakery products, and allowing conduct virtual experiments to develop new types of bread for various categories of the population, including athletes. The offered way of modeling of biochemical transformations at a stage of heat treatment allows to predict food value of bakery products, without spending funds for raw materials and large volume of experiment that will provide possibility of economy of material resources at a stage of development of new types of bakery products and possibility of production efficiency increase.

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...

Modeling microtubule oscillations

DEFF Research Database (Denmark)

Jobs, E.; Wolf, D.E.; Flyvbjerg, H.

1997-01-01

Synchronization of molecular reactions in a macroscopic volume may cause the volume's physical properties to change dynamically and thus reveal much about the reactions. As an example, experimental time series for so-called microtubule oscillations are analyzed in terms of a minimal model...... for this complex polymerization-depolymerization cycle. The model reproduces well the qualitatively different time series that result from different experimental conditions, and illuminates the role and importance of individual processes in the cycle. Simple experiments are suggested that can further test...... and define the model and the polymer's reaction cycle....

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.

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…

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.

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

Influences of excluded volume of molecules on signaling processes on the biomembrane.

Directory of Open Access Journals (Sweden)

Masashi Fujii

Full Text Available We investigate the influences of the excluded volume of molecules on biochemical reaction processes on 2-dimensional surfaces using a model of signal transduction processes on biomembranes. We perform simulations of the 2-dimensional cell-based model, which describes the reactions and diffusion of the receptors, signaling proteins, target proteins, and crowders on the cell membrane. The signaling proteins are activated by receptors, and these activated signaling proteins activate target proteins that bind autonomously from the cytoplasm to the membrane, and unbind from the membrane if activated. If the target proteins bind frequently, the volume fraction of molecules on the membrane becomes so large that the excluded volume of the molecules for the reaction and diffusion dynamics cannot be negligible. We find that such excluded volume effects of the molecules induce non-trivial variations of the signal flow, defined as the activation frequency of target proteins, as follows. With an increase in the binding rate of target proteins, the signal flow varies by i monotonically increasing; ii increasing then decreasing in a bell-shaped curve; or iii increasing, decreasing, then increasing in an S-shaped curve. We further demonstrate that the excluded volume of molecules influences the hierarchical molecular distributions throughout the reaction processes. In particular, when the system exhibits a large signal flow, the signaling proteins tend to surround the receptors to form receptor-signaling protein clusters, and the target proteins tend to become distributed around such clusters. To explain these phenomena, we analyze the stochastic model of the local motions of molecules around the receptor.

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...

Evaluation of the AGCU Expressmarker 16 and 22 PCR Amplification Kits Using Biological Samples Applied to FTA Micro Cards in Reduced Volume Direct PCR Amplification Reactions

Directory of Open Access Journals (Sweden)

Samantha J Ogden

2015-01-01

Full Text Available This study evaluated the performance of the  Wuxi AGCU ScienTech Incorporation (HuiShan, Wuxi, China AGCU Expressmarker 16 (EX 16 and 22 (EX22 short tandem repeat (STR amplification kits in reduced reaction volumes using direct polymerase chain reaction (PCR amplification workflows. The commercially available PowerPlex® 21 (PP21 System (Promega, Wisconsin, USA, which follows similar direct workflows, was used as a reference. Anticoagulate blood applied to chemically impregnated  FTA TM Micro Cards (GE Healthcare UK Limited, Amersham Place, Little Chalfont, Buckinghamshire, HP7 9NA, UK was used to represent a complex biological sample. Allelic concordance, first-pass success rate, average peak heights, heterozygous peak height ratios (HPHRs, and intracolor and intercolor peak height balance were determined. In reduced volume PCR reactions, the performances of both the EX16 and EX22 STR amplification kits were comparable to that of the PP21 System. The level of performance was maintained at PCR reaction volumes, which are 40% of that recommended. The EX22 and PP21 System kits possess comparable overlapping genome coverage. This study evaluated the performance of the AGCU EX16 and EX22 STR amplification kits in reduced PCR reaction volumes using direct workflows in combination with whole blood applied to FTA TM Micro Cards. Allelic concordance, first-pass success rate, average peak heights, HPHRs, and intracolor and intercolor peak height balance were determined. A concordance analysis was completed that compared the performance of the EX16 and EX22 kits using human blood applied to FTA Micro Cards in combination with full, half, and reduced PCR reaction volumes. The PP21 System (Promega was used as a reference kit. Where appropriate, the distributions of data were assessed using the Shapiro-Wilk test. For normally-distributed data, statistics were calculated using analysis of variance (ANOVA and for nonparametric data the Wilcoxon

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...

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

The effect of mass transport on the graphite/CO2 reaction

International Nuclear Information System (INIS)

Stephen, W.J.

1984-11-01

The Graphite/CO 2 reaction is strongly inhibited by the reaction product CO and therefore any model for the influence of mass transport on reaction rate should consider this. The problem of internal mass transport alone has been considered in previous notes. This note extends the models to include external mass transport. Results are compared with simple first order reaction with no volume change. The calculations demonstrate that, for strong CO inhibition, external mass transport limits reaction at a much lower rate than for first order kinetics and that the usual concept of three reaction zones corresponding to chemical control, in-pore diffusion control and boundary layer control can be unrealistically idealised. (U.K.)

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

Volume changes and electrostriction in the primary photoreactions of various photosynthetic systems: estimation of dielectric coefficient in bacterial reaction centers and of the observed volume changes with the Drude-Nernst equation.

Science.gov (United States)

Mauzerall, David; Hou, Jian-Min; Boichenko, Vladimir A

2002-01-01

Photoacoustics (PA) allows the determination of enthalpy and volume changes of photoreactions in photosynthetic reaction centers on the 0.1-10 mus time scale. These include the bacterial centers from Rb. sphaeroides, PS I and PS II centers from Synechocystis and in whole cells. In vitro and in vivo PA data on PS I and PS II revealed that both the volume change (-26 A(3)) and reaction enthalpy (-0.4 eV) in PS I are the same as those in the bacterial centers. However the volume change in PS II is small and the enthalpy far larger, -1 eV. Assigning the volume changes to electrostriction allows a coherent explanation of these observations. One can explain the large volume decrease in the bacterial centers with an effective dielectric coefficient of approximately 4. This is a unique approach to this parameter so important in estimation of protein energetics. The value of the volume contraction for PS I can only be explained if the acceptor is the super- cluster (Fe(4)S(4))(Cys(4)) with charge change from -1 to -2. The small volume change in PS II is explained by sub-mus electron transfer from Y(Z) anion to P(680) cation, in which charge is only moved from the Y(Z) anion to the Q(A) with no charge separation or with rapid proton transfer from oxidized Y(Z) to a polar region and thus very little change in electrostriction. At more acid pH equally rapid proton transfer from a neighboring histidine to a polar region may be caused by the electric field of the P(680) cation.

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.

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.

Pressure effects on electron reactions and mobility in nonpolar liquids

International Nuclear Information System (INIS)

Holroyd, R.A.; Nishikawa, Masaru

2002-01-01

High pressure studies have elucidated the mechanisms of both electron reactions and electron transport in nonpolar liquids and provided information about the partial molar volumes of ions and electrons. The very large volume changes associated with electron attachment reactions have been explained as due to electrostriction by the ions, calculated with a continuum model, but modified to include the formation of a glassy shell of solvent molecules around the ion. The mobilities of electrons in cases where the electron is trapped can now be understood by comparing the trap cavity volume with the volume of electrostriction of the solvent around the cavity. In cases where the electron is quasi-free the compressibility dependent potential fluctuations are shown to be important. The isothermal compressibility is concluded to be the single most important parameter determining the behavior of excess electrons in liquids

Mechanisms of inorganic and organometallic reactions

CERN Document Server

The purpose of this series is to provide a continuing critical review of the literature concerned with mechanistic aspects of inorganic and organo­ metallic reactions in solution, with coverage being complete in each volume. The papers discussed are selected on the basis of relevance to the elucidation of reaction mechanisms and many include results of a nonkinetic nature when useful mechanistic information can be deduced. The period of literature covered by this volume is July 1982 through December 1983, and in some instances papers not available for inclusion in the previous volume are also included. Numerical results are usually reported in the units used by the original authors, except where data from different papers are com­ pared and conversion to common units is necessary. As in previous volumes material included covers the major areas of redox processes, reactions of the nonmetallic elements, reaction of inert and labile metal complexes and the reactions of organometallic compounds. While m...

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.

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.

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

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.

RELAP5/MOD3 code manual. Volume 4, Models and correlations

International Nuclear Information System (INIS)

1995-08-01

The RELAP5 code has been developed for best-estimate transient simulation of light water reactor coolant systems during postulated accidents. The code models the coupled behavior of the reactor coolant system and the core for loss-of-coolant accidents and operational transients such as anticipated transient without scram, loss of offsite power, loss of feedwater, and loss of flow. A generic modeling approach is used that permits simulating a variety of thermal hydraulic systems. Control system and secondary system components are included to permit modeling of plant controls, turbines, condensers, and secondary feedwater systems. RELAP5/MOD3 code documentation is divided into seven volumes: Volume I presents modeling theory and associated numerical schemes; Volume II details instructions for code application and input data preparation; Volume III presents the results of developmental assessment cases that demonstrate and verify the models used in the code; Volume IV discusses in detail RELAP5 models and correlations; Volume V presents guidelines that have evolved over the past several years through the use of the RELAP5 code; Volume VI discusses the numerical scheme used in RELAP5; and Volume VII presents a collection of independent assessment calculations

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...

Effects of network dissolution changes on pore-to-core upscaled reaction rates for kaolinite and anorthite reactions under acidic conditions

KAUST Repository

Kim, Daesang

2013-11-01

We have extended reactive flow simulation in pore-network models to include geometric changes in the medium from dissolution effects. These effects include changes in pore volume and reactive surface area, as well as topological changes that open new connections. The computed changes were based upon a mineral map from an X-ray computed tomography image of a sandstone core. We studied the effect of these changes on upscaled (pore-scale to core-scale) reaction rates and compared against the predictions of a continuum model. Specifically, we modeled anorthite and kaolinite reactions under acidic flow conditions during which the anorthite reactions remain far from equilibrium (dissolution only), while the kaolinite reactions can be near-equilibrium. Under dissolution changes, core-scale reaction rates continuously and nonlinearly evolved in time. At higher injection rates, agreement with predictions of the continuum model degraded significantly. For the far-from-equilibrium reaction, our results indicate that the ability to correctly capture the heterogeneity in dissolution changes in the reactive mineral surface area is critical to accurately predict upscaled reaction rates. For the near-equilibrium reaction, the ability to correctly capture the heterogeneity in the saturation state remains critical. Inclusion of a Nernst-Planck term to ensure neutral ionic currents under differential diffusion resulted in at most a 9% correction in upscaled rates.

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

Optimal models of extreme volume-prices are time-dependent

International Nuclear Information System (INIS)

Rocha, Paulo; Boto, João Pedro; Raischel, Frank; Lind, Pedro G

2015-01-01

We present evidence that the best model for empirical volume-price distributions is not always the same and it strongly depends in (i) the region of the volume-price spectrum that one wants to model and (ii) the period in time that is being modelled. To show these two features we analyze stocks of the New York stock market with four different models: Γ, Γ-inverse, log-normal, and Weibull distributions. To evaluate the accuracy of each model we use standard relative deviations as well as the Kullback-Leibler distance and introduce an additional distance particularly suited to evaluate how accurate are the models for the distribution tails (large volume-price). Finally we put our findings in perspective and discuss how they can be extended to other situations in finance engineering

A new multicompartmental reaction-diffusion modeling method links transient membrane attachment of E. coli MinE to E-ring formation.

Science.gov (United States)

Arjunan, Satya Nanda Vel; Tomita, Masaru

2010-03-01

Many important cellular processes are regulated by reaction-diffusion (RD) of molecules that takes place both in the cytoplasm and on the membrane. To model and analyze such multicompartmental processes, we developed a lattice-based Monte Carlo method, Spatiocyte that supports RD in volume and surface compartments at single molecule resolution. Stochasticity in RD and the excluded volume effect brought by intracellular molecular crowding, both of which can significantly affect RD and thus, cellular processes, are also supported. We verified the method by comparing simulation results of diffusion, irreversible and reversible reactions with the predicted analytical and best available numerical solutions. Moreover, to directly compare the localization patterns of molecules in fluorescence microscopy images with simulation, we devised a visualization method that mimics the microphotography process by showing the trajectory of simulated molecules averaged according to the camera exposure time. In the rod-shaped bacterium Escherichia coli, the division site is suppressed at the cell poles by periodic pole-to-pole oscillations of the Min proteins (MinC, MinD and MinE) arising from carefully orchestrated RD in both cytoplasm and membrane compartments. Using Spatiocyte we could model and reproduce the in vivo MinDE localization dynamics by accounting for the previously reported properties of MinE. Our results suggest that the MinE ring, which is essential in preventing polar septation, is largely composed of MinE that is transiently attached to the membrane independently after recruited by MinD. Overall, Spatiocyte allows simulation and visualization of complex spatial and reaction-diffusion mediated cellular processes in volumes and surfaces. As we showed, it can potentially provide mechanistic insights otherwise difficult to obtain experimentally. The online version of this article (doi:10.1007/s11693-009-9047-2) contains supplementary material, which is available to

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

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.)

Model documentation Natural Gas Transmission and Distribution Model of the National Energy Modeling System. Volume 1

International Nuclear Information System (INIS)

1996-01-01

The Natural Gas Transmission and Distribution Model (NGTDM) of the National Energy Modeling System is developed and maintained by the Energy Information Administration (EIA), Office of Integrated Analysis and Forecasting. This report documents the archived version of the NGTDM that was used to produce the natural gas forecasts presented in the Annual Energy Outlook 1996, (DOE/EIA-0383(96)). The purpose of this report is to provide a reference document for model analysts, users, and the public that defines the objectives of the model, describes its basic approach, and provides detail on the methodology employed. Previously this report represented Volume I of a two-volume set. Volume II reported on model performance, detailing convergence criteria and properties, results of sensitivity testing, comparison of model outputs with the literature and/or other model results, and major unresolved issues

Model documentation Natural Gas Transmission and Distribution Model of the National Energy Modeling System. Volume 1

Energy Technology Data Exchange (ETDEWEB)

NONE

1996-02-26

The Natural Gas Transmission and Distribution Model (NGTDM) of the National Energy Modeling System is developed and maintained by the Energy Information Administration (EIA), Office of Integrated Analysis and Forecasting. This report documents the archived version of the NGTDM that was used to produce the natural gas forecasts presented in the Annual Energy Outlook 1996, (DOE/EIA-0383(96)). The purpose of this report is to provide a reference document for model analysts, users, and the public that defines the objectives of the model, describes its basic approach, and provides detail on the methodology employed. Previously this report represented Volume I of a two-volume set. Volume II reported on model performance, detailing convergence criteria and properties, results of sensitivity testing, comparison of model outputs with the literature and/or other model results, and major unresolved issues.

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.

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

Reduction of Powerplex(®) Y23 reaction volume for genotyping buccal cell samples on FTA(TM) cards.

Science.gov (United States)

Raziel, Aliza; Dell'Ariccia-Carmon, Aviva; Zamir, Ashira

2015-01-01

PowerPlex(®) Y23 is a novel kit for Y-STR typing that includes new highly discriminating loci. The Israel DNA Database laboratory has recently adopted it for routine Y-STR analysis. This study examined PCR amplification from 1.2-mm FTA punch in reduced volumes of 5 and 10 μL. Direct amplification and washing of the FTA punches were examined in different PCR cycle numbers. One short robotically performed wash was found to improve the quality and the percent of profiles obtained. The optimal PCR cycle number was determined for 5 and 10 μL reaction volumes. The percent of obtained profiles, color balance, and reproducibility were examined. High-quality profiles were achieved in 90% and 88% of the samples amplified in 5 and 10 μL, respectively, in the first attempt. Volume reduction to 5 μL has a vast economic impact especially for DNA database laboratories. © 2014 American Academy of Forensic Sciences.

Total tree, merchantable stem and branch volume models for ...

African Journals Online (AJOL)

Total tree, merchantable stem and branch volume models for miombo woodlands of Malawi. Daud J Kachamba, Tron Eid. Abstract. The objective of this study was to develop general (multispecies) models for prediction of total tree, merchantable stem and branch volume including options with diameter at breast height (dbh) ...

Modeling the economics of LLW volume reduction

International Nuclear Information System (INIS)

Voth, M.H.; Witzig, W.F.

1986-01-01

Generators of low-level (radioactive) waste (LLW) are under pressure to implement volume reduction (VR) programs for political and economic reasons. Political reasons include the appearance of generating less waste or meeting quotas. Economic reasons include avoiding high disposal costs and associated surcharges. Volume reduction results in less total volume over which fixed disposal costs are allocated and therefore higher unit costs for disposal. As numerous small compacts are developed, this often overlooked effect becomes more pronounced. The described model presents two unique significant features. First, a feedback loop considers the impact of VR on disposal rates, and second, it appeals to logic without extensive knowledge of VR technology or computer modeling. The latter feature is especially useful in conveying information to students and nontechnical decision makers, demonstrating the impact of each of a complicated set of variables with reproducible results

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.

Modeling reaction histories to study chemical pathways in condensed phase detonation

International Nuclear Information System (INIS)

Scott Stewart, D.; Hernández, Alberto; Lee, Kibaek

2016-01-01

The estimation of pressure and temperature histories, which are required to understand chemical pathways in condensed phase explosives during detonation, is discussed. We argue that estimates made from continuum models, calibrated by macroscopic experiments, are essential to inform modern, atomistic-based reactive chemistry simulations at detonation pressures and temperatures. We present easy to implement methods for general equation of state and arbitrarily complex chemical reaction schemes that can be used to compute reactive flow histories for the constant volume, the energy process, and the expansion process on the Rayleigh line of a steady Chapman-Jouguet detonation. A brief review of state-of-the-art of two-component reactive flow models is given that highlights the Ignition and Growth model of Lee and Tarver [Phys. Fluids 23, 2362 (1980)] and the Wide-Ranging Equation of State model of Wescott, Stewart, and Davis [J. Appl. Phys. 98, 053514 (2005)]. We discuss evidence from experiments and reactive molecular dynamic simulations that motivate models that have several components, instead of the two that have traditionally been used to describe the results of macroscopic detonation experiments. We present simplified examples of a formulation for a hypothetical explosive that uses simple (ideal) equation of state forms and detailed comparisons. Then, we estimate pathways computed from two-component models of real explosive materials that have been calibrated with macroscopic experiments.

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

Comparison of Statistically Modeled Contaminated Soil Volume Estimates and Actual Excavation Volumes at the Maywood FUSRAP Site - 13555

Energy Technology Data Exchange (ETDEWEB)

Moore, James [U.S. Army Corps of Engineers - New York District 26 Federal Plaza, New York, New York 10278 (United States); Hays, David [U.S. Army Corps of Engineers - Kansas City District 601 E. 12th Street, Kansas City, Missouri 64106 (United States); Quinn, John; Johnson, Robert; Durham, Lisa [Argonne National Laboratory, Environmental Science Division 9700 S. Cass Ave., Argonne, Illinois 60439 (United States)

2013-07-01

As part of the ongoing remediation process at the Maywood Formerly Utilized Sites Remedial Action Program (FUSRAP) properties, Argonne National Laboratory (Argonne) assisted the U.S. Army Corps of Engineers (USACE) New York District by providing contaminated soil volume estimates for the main site area, much of which is fully or partially remediated. As part of the volume estimation process, an initial conceptual site model (ICSM) was prepared for the entire site that captured existing information (with the exception of soil sampling results) pertinent to the possible location of surface and subsurface contamination above cleanup requirements. This ICSM was based on historical anecdotal information, aerial photographs, and the logs from several hundred soil cores that identified the depth of fill material and the depth to bedrock under the site. Specialized geostatistical software developed by Argonne was used to update the ICSM with historical sampling results and down-hole gamma survey information for hundreds of soil core locations. The updating process yielded both a best guess estimate of contamination volumes and a conservative upper bound on the volume estimate that reflected the estimate's uncertainty. Comparison of model results to actual removed soil volumes was conducted on a parcel-by-parcel basis. Where sampling data density was adequate, the actual volume matched the model's average or best guess results. Where contamination was un-characterized and unknown to the model, the actual volume exceeded the model's conservative estimate. Factors affecting volume estimation were identified to assist in planning further excavations. (authors)

Computational Model for Spacecraft/Habitat Volume

Data.gov (United States)

National Aeronautics and Space Administration — Please note that funding to Dr. Simon Hsiang, a critical co-investigator for the development of the Spacecraft Optimization Layout and Volume (SOLV) model, was...

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

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

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

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.

Cluster dynamics models of irradiation damage accumulation in ferritic iron. II. Effects of reaction dimensionality

Energy Technology Data Exchange (ETDEWEB)

Kohnert, Aaron A.; Wirth, Brian D. [University of Tennessee, Knoxville, Tennessee 37996-2300 (United States)

2015-04-21

The black dot damage features which develop in iron at low temperatures exhibit significant mobility during in situ irradiation experiments via a series of discrete, intermittent, long range hops. By incorporating this mobility into cluster dynamics models, the temperature dependence of such damage structures can be explained with a surprising degree of accuracy. Such motion, however, is one dimensional in nature. This aspect of the physics has not been fully considered in prior models. This article describes one dimensional reaction kinetics in the context of cluster dynamics and applies them to the black dot problem. This allows both a more detailed description of the mechanisms by which defects execute irradiation-induced hops while allowing a full examination of the importance of kinetic assumptions in accurately assessing the development of this irradiation microstructure. Results are presented to demonstrate whether one dimensional diffusion alters the dependence of the defect population on factors such as temperature and defect hop length. Finally, the size of interstitial loops that develop is shown to depend on the extent of the reaction volumes between interstitial clusters, as well as the dimensionality of these interactions.

Models for estimation of tree volume in the miombo woodlands of ...

African Journals Online (AJOL)

Volume of trees is an important parameter in forest management, but only volume models with limited geographical and tree size coverage have previously been developed for Tanzanian miombo woodlands. This study developed models for estimating total, merchantable stem and branches volume applicable for the entire ...

Stem biomass and volume models of selected tropical tree species ...

African Journals Online (AJOL)

Stem biomass and stem volume were modelled as a function of diameter (at breast height; Dbh) and stem height (height to the crown base). Logarithmic models are presented that utilise Dbh and height data to predict tree component biomass and stem volumes. Alternative models are given that afford prediction based on ...

Modeling Studies of Inhomogeneity Effects during Laser Flash Photolysis Experiments: A Reaction-Diffusion Approach.

Science.gov (United States)

Dóka, Éva; Lente, Gábor

2017-04-13

This work presents a rigorous mathematical study of the effect of unavoidable inhomogeneities in laser flash photolysis experiments. There are two different kinds of inhomegenities: the first arises from diffusion, whereas the second one has geometric origins (the shapes of the excitation and detection light beams). Both of these are taken into account in our reported model, which gives rise to a set of reaction-diffusion type partial differential equations. These equations are solved by a specially developed finite volume method. As an example, the aqueous reaction between the sulfate ion radical and iodide ion is used, for which sufficiently detailed experimental data are available from an earlier publication. The results showed that diffusion itself is in general too slow to influence the kinetic curves on the usual time scales of laser flash photolysis experiments. However, the use of the absorbances measured (e.g., to calculate the molar absorption coefficients of transient species) requires very detailed mathematical consideration and full knowledge of the geometrical shapes of the excitation laser beam and the separate detection light beam. It is also noted that the usual pseudo-first-order approach to evaluating the kinetic traces can be used successfully even if the usual large excess condition is not rigorously met in the reaction cell locally.

MODEL PERUBAHAN VOLUME KERIPIK BUAH SELAMA PROSES PENGGORENGAN SECARA VAKUM [Model for Volume Changes in Fruit Chips during Vacuum Frying

Directory of Open Access Journals (Sweden)

Jamaluddin1*

2011-06-01

Full Text Available Expansion and puffing are specific characteristics of fried products critical for consumer preferences. To obtain expanded and puffed dried products that fit well with consumer acceptance criteria, it is necessary to pay attention to the process conditions which change the raw material characteristics during frying. The important changes include volume and density ratio of the products during frying. Hypothetically, these changes are due to water vaporization and the decrease dry matter in the products. The objective of this research is to develop a mathematical model of volume and density ratio changes for jack fruit during vacuum frying as a function of water and starch content reductions. Samples were vacuum fried at 70–100OC and pressure of 80-90 kPa for 15–60 min. The parameters observed were volume and density as well as water and starch contents of samples before and after vacuum frying. The results showed that the developed model can be used to predict changes in volume and density ratio of jack fruit during vacuum frying.

Biological modelling of fuzzy target volumes in 3D radiotherapy

International Nuclear Information System (INIS)

Levegruen, S.; Kampen, M. van; Waschek, T.; Engenhart, R.; Schlegel, W.

1995-01-01

Purpose/Objective: The outcome of each radiotherapy depends critically on the optimal choice of the target volume. The goal of the radiotherapist is to include all tumor spread at the same time as saving as much healthy tissue as possible. Even when the information of all imaging modalities is combined, the diagnostic techniques are not sensitive and specific enough to visualize all microscopic tumor cell spread. Due to this lack of information there is room for different interpretations concerning the extend of the target volume, leading to a fuzzy target volume. The aim of this work is to develop a model to score different target volume boundaries within the region of diagnostic uncertainty in terms of tumor control probability (TCP) and normal tissue complication probabilities (NTCP). Materials and Methods: In order to assess the region of diagnostic uncertainty, the radiotherapist defines interactively a minimal planning target volume that absolutely must be irradiated according to the diagnostic information available and a maximal planning target volume outside which no tumor cell spread is expected. For the NTCP calculation we use the Lyman 4 parameter model to estimate the response of an organ at risk to a uniform partial volume irradiation. The TCP calculation is based on the Poisson model of cell killing. The TCP estimation depends not only on volume, dose, clonogenic cell density and the α parameter of the linear quadratic model but also on the probability to find clonogenic cells in the considered volume. Inside the minimal PTV this probability is 1, outside the maximal PTV it is 0. Therefore all voxels inside the minimal PTV are assigned the value of 1 with respect to the target volume, all voxels outside the maximal PTV the value of 0. For voxels in the region of uncertainty in between, a 3D linear interpolation is performed. Here we assume the probability to follow the interpolated values. Starting with the minimal PTV, the expected gain in TCP and

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

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...

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)

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....

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

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.

Optimization of a Chemical Reaction Train

Directory of Open Access Journals (Sweden)

Bahar Sansar

2010-01-01

Full Text Available This project consists of the optimization of a chemical reactor train. The reactor considered here is the continuous stirred tank reactor (CSTR, one of the reactor models used in engineering. Given the design equation for the CSTR and the cost function for a reactor, the following values are determined; the optimum number of reactors in the reaction train, the volume of each reactor and the total cost.

Modeling and simulation of diffusion-convection-reaction in heterogeneous nanochannels using OpenFOAM

NARCIS (Netherlands)

Pimpalgaonkar, H.G.; van Steijn, V.; Kreutzer, M.T.; Kleijn, C.R.; Simos, Theodore; Tsitouras, Charalambos

2016-01-01

We present a finite volume implementation of a phase field method in OpenFOAM as a tool to simulate reactive multiphase flows on heterogeneous surfaces. Using this tool, we simulate the formation and growth of a droplet due to a chemical reaction on a hydrophilic catalytic patch surrounded by a

On the mechanism of effective chemical reactions with turbulent mixing of reactants and finite rate of molecular reactions

Energy Technology Data Exchange (ETDEWEB)

Vorotilin, V. P., E-mail: VPVorotilin@yandex.ru [Russian Academy of Sciences, Institute of Applied Mechanics (Russian Federation)

2017-01-15

A generalization of the theory of chemical transformation processes under turbulent mixing of reactants and arbitrary values of the rate of molecular reactions is presented that was previously developed for the variant of an instantaneous reaction [13]. The use of the features of instantaneous reactions when considering the general case, namely, the introduction of the concept of effective reaction for the reactant volumes and writing a closing conservation equation for these volumes, became possible due to the partition of the whole amount of reactants into “active” and “passive” classes; the reactants of the first class are not mixed and react by the mechanism of instantaneous reactions, while the reactants of the second class approach each other only through molecular diffusion, and therefore their contribution to the reaction process can be neglected. The physical mechanism of reaction for the limit regime of an ideal mixing reactor (IMR) is revealed and described. Although formally the reaction rate in this regime depends on the concentration of passive fractions of the reactants, according to the theory presented, the true (hidden) mechanism of the reaction is associated only with the reaction of the active fractions of the reactants with vanishingly small concentration in the volume of the reactor. It is shown that the rate constant of fast chemical reactions can be evaluated when the mixing intensity of reactants is much less than that needed to reach the mixing conditions in an IMR.

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

An operator calculus for surface and volume modeling

Science.gov (United States)

Gordon, W. J.

1984-01-01

The mathematical techniques which form the foundation for most of the surface and volume modeling techniques used in practice are briefly described. An outline of what may be termed an operator calculus for the approximation and interpolation of functions of more than one independent variable is presented. By considering the linear operators associated with bivariate and multivariate interpolation/approximation schemes, it is shown how they can be compounded by operator multiplication and Boolean addition to obtain a distributive lattice of approximation operators. It is then demonstrated via specific examples how this operator calculus leads to practical techniques for sculptured surface and volume modeling.

Arrhenius Rate: constant volume burn

Energy Technology Data Exchange (ETDEWEB)

Menikoff, Ralph [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2017-12-06

A constant volume burn occurs for an idealized initial state in which a large volume of reactants at rest is suddenly raised to a high temperature and begins to burn. Due to the uniform spatial state, there is no fluid motion and no heat conduction. This reduces the time evolu tion to an ODE for the reaction progress variable. With an Arrhenius reaction rate, two characteristics of thermal ignition are illustrated: induction time and thermal runaway. The Frank-Kamenetskii approximation then leads to a simple expression for the adiabatic induction time. For a first order reaction, the analytic solution is derived and used to illustrate the effect of varying the activation temperature; in particular, on the induction time. In general, the ODE can be solved numerically. This is used to illustrate the effect of varying the reaction order. We note that for a first order reaction, the time evolution of the reaction progress variable has an exponential tail. In contrast, for a reaction order less than one, the reaction completes in a nite time. The reaction order also affects the induction time.

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.

Detailed determination of the fusion nuclear radius in reactions involving weakly bound projectiles

International Nuclear Information System (INIS)

Gomez Camacho, A.; Aguilera, E. F.; Quiroz, E. M.

2007-01-01

A detailed determination of the fusion radius parameter is performed within the Distorted Wave Born Approximation for reactions involving weakly bound projectiles. Specifically, a simultaneous X 2- analysis of elastic and fusion cross section data is done using a Woods-Saxon potential with volume and surface parts. The volume part is assumed to be responsible for fusion reactions while the surface part for all other direct reactions. It is proved that in order to fit fusion data, particularly for energies below the Coulomb barrier where fusion is enhanced, it is necessary to have a value of around 1.4 fm for the fusion radial parameter of the fusion potential (W F ). This value is much higher than that frequently used in Barrier Penetration models (1.0 fm). The calculations are performed for reactions involving the weakly bound projectile 9 Be with several medium mass targets. (Author)

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

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

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.)

Multiple and high-throughput droplet reactions via combination of microsampling technique and microfluidic chip

KAUST Repository

Wu, Jinbo

2012-11-20

Microdroplets offer unique compartments for accommodating a large number of chemical and biological reactions in tiny volume with precise control. A major concern in droplet-based microfluidics is the difficulty to address droplets individually and achieve high throughput at the same time. Here, we have combined an improved cartridge sampling technique with a microfluidic chip to perform droplet screenings and aggressive reaction with minimal (nanoliter-scale) reagent consumption. The droplet composition, distance, volume (nanoliter to subnanoliter scale), number, and sequence could be precisely and digitally programmed through the improved sampling technique, while sample evaporation and cross-contamination are effectively eliminated. Our combined device provides a simple model to utilize multiple droplets for various reactions with low reagent consumption and high throughput. © 2012 American Chemical Society.

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.

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...

Diameter structure modeling and the calculation of plantation volume of black poplar clones

Directory of Open Access Journals (Sweden)

Andrašev Siniša

2004-01-01

Full Text Available A method of diameter structure modeling was applied in the calculation of plantation (stand volume of two black poplar clones in the section Aigeiros (Duby: 618 (Lux and S1-8. Diameter structure modeling by Weibull function makes it possible to calculate the plantation volume by volume line. Based on the comparison of the proposed method with the existing methods, the obtained error of plantation volume was less than 2%. Diameter structure modeling and the calculation of plantation volume by diameter structure model, by the regularity of diameter distribution, enables a better analysis of the production level and assortment structure and it can be used in the construction of yield and increment tables.

INTRA/Mod3.2. Manual and Code Description. Volume I - Physical Modelling

International Nuclear Information System (INIS)

Andersson, Jenny; Edlund, O.; Hermann, J.; Johansson, Lise-Lotte

1999-01-01

The INTRA Manual consists of two volumes. Volume I of the manual is a thorough description of the code INTRA, the Physical modelling of INTRA and the ruling numerical methods and volume II, the User's Manual is an input description. This document, the Physical modelling of INTRA, contains code characteristics, integration methods and applications

INTRA/Mod3.2. Manual and Code Description. Volume I - Physical Modelling

Energy Technology Data Exchange (ETDEWEB)

Andersson, Jenny; Edlund, O; Hermann, J; Johansson, Lise-Lotte

1999-01-01

The INTRA Manual consists of two volumes. Volume I of the manual is a thorough description of the code INTRA, the Physical modelling of INTRA and the ruling numerical methods and volume II, the User`s Manual is an input description. This document, the Physical modelling of INTRA, contains code characteristics, integration methods and applications

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.

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

Reaction diffusion in chromium-zircaloy-2 system

International Nuclear Information System (INIS)

Xiang Wenxin; Ying Shihao

2001-01-01

Reaction diffusion in the chromium-zircaloy-2 diffusion couples is investigated in the temperature range of 1023 - 1123 K. Scanning electron microscope (SEM) and energy dispersive spectrum (EDS) were used to measure the thickness of the reaction layer and to determine the Zr, Fe and Cr concentration penetrate profile in reaction layer, respectively. The growth kinetics of reaction layer has been studied and the results show that the growth of intermetallic compound is controlled by the process of volume diffusion as the layer growth approximately obeys the parabolic law. Interdiffusion coefficients were calculated using Boltzmann-Matano-Heumann model. Calculated interdiffusion coefficients were compared with those obtained on the condition that Cr dissolves in Zr and merely forms dilute solid solution. The comparison indicates that Cr diffuses in dilute solid solution is five orders of magnitude faster than in Zr(Fe, Cr) 2 intermetallic compound

Early Life Stress-Related Elevations in Reaction Time Variability Are Associated with Brain Volume Reductions in HIV+ Adults

Directory of Open Access Journals (Sweden)

Uraina S. Clark

2018-01-01

Full Text Available There is burgeoning evidence that, among HIV+ adults, exposure to high levels of early life stress (ELS is associated with increased cognitive impairment as well as brain volume abnormalities and elevated neuropsychiatric symptoms. Currently, we have a limited understanding of the degree to which cognitive difficulties observed in HIV+ High-ELS samples reflect underlying neural abnormalities rather than increases in neuropsychiatric symptoms. Here, we utilized a behavioral marker of cognitive function, reaction time intra-individual variability (RT-IIV, which is sensitive to both brain volume reductions and neuropsychiatric symptoms, to elucidate the unique contributions of brain volume abnormalities and neuropsychiatric symptoms to cognitive difficulties in HIV+ High-ELS adults. We assessed the relation of RT-IIV to neuropsychiatric symptom levels and total gray and white matter volumes in 44 HIV+ adults (26 with high ELS. RT-IIV was examined during a working memory task. Self-report measures assessed current neuropsychiatric symptoms (depression, stress, post-traumatic stress disorder. Magnetic resonance imaging was used to quantify total gray and white matter volumes. Compared to Low-ELS participants, High-ELS participants exhibited elevated RT-IIV, elevated neuropsychiatric symptoms, and reduced gray and white matter volumes. Across the entire sample, RT-IIV was significantly associated with gray and white matter volumes, whereas significant associations with neuropsychiatric symptoms were not observed. In the High-ELS group, despite the presence of elevated neuropsychiatric symptom levels, brain volume reductions explained more than 13% of the variance in RT-IIV, whereas neuropsychiatric symptoms explained less than 1%. Collectively, these data provide evidence that, in HIV+ High-ELS adults, ELS-related cognitive difficulties (as indexed by RT-IIV exhibit strong associations with global brain volumes, whereas ELS-related elevations in

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

Kinetic modelling of the Maillard reaction between proteins and sugars

NARCIS (Netherlands)

Brands, C.M.J.

2002-01-01

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

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

A 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)

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

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

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

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.

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.

Radioactive waste package assay facility. Volume 3. Data processing

International Nuclear Information System (INIS)

Creamer, S.C.; Lalies, A.A.; Wise, M.O.

1992-01-01

This report, in three volumes, covers the work carried out by Taylor Woodrow Construction Ltd, and two major sub-contractors: Harwell Laboratory (AEA Technology) and Siemens Plessey Controls Ltd, on the development of a radioactive waste package assay facility, for cemented 500 litre intermediate level waste drums. Volume 3, describes the work carried out by Siemens Plessey Controls Ltd on the data-processing aspects of an integrated waste assay facility. It introduces the need for a mathematical model of the assay process and develops a deterministic model which could be tested using Harwell experimental data. Relevant nuclear reactions are identified. Full implementation of the model was not possible within the scope of the Harwell experimental work, although calculations suggested that the model behaved as predicted by theory. 34 figs., 52 refs., 5 tabs

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)

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.

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)

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.

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.

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.

Hybrid models for chemical reaction networks: Multiscale theory and application to gene regulatory systems

Science.gov (United States)

Winkelmann, Stefanie; Schütte, Christof

2017-09-01

Well-mixed stochastic chemical kinetics are properly modeled by the chemical master equation (CME) and associated Markov jump processes in molecule number space. If the reactants are present in large amounts, however, corresponding simulations of the stochastic dynamics become computationally expensive and model reductions are demanded. The classical model reduction approach uniformly rescales the overall dynamics to obtain deterministic systems characterized by ordinary differential equations, the well-known mass action reaction rate equations. For systems with multiple scales, there exist hybrid approaches that keep parts of the system discrete while another part is approximated either using Langevin dynamics or deterministically. This paper aims at giving a coherent overview of the different hybrid approaches, focusing on their basic concepts and the relation between them. We derive a novel general description of such hybrid models that allows expressing various forms by one type of equation. We also check in how far the approaches apply to model extensions of the CME for dynamics which do not comply with the central well-mixed condition and require some spatial resolution. A simple but meaningful gene expression system with negative self-regulation is analysed to illustrate the different approximation qualities of some of the hybrid approaches discussed. Especially, we reveal the cause of error in the case of small volume approximations.

Hybrid models for chemical reaction networks: Multiscale theory and application to gene regulatory systems.

Science.gov (United States)

Winkelmann, Stefanie; Schütte, Christof

2017-09-21

Well-mixed stochastic chemical kinetics are properly modeled by the chemical master equation (CME) and associated Markov jump processes in molecule number space. If the reactants are present in large amounts, however, corresponding simulations of the stochastic dynamics become computationally expensive and model reductions are demanded. The classical model reduction approach uniformly rescales the overall dynamics to obtain deterministic systems characterized by ordinary differential equations, the well-known mass action reaction rate equations. For systems with multiple scales, there exist hybrid approaches that keep parts of the system discrete while another part is approximated either using Langevin dynamics or deterministically. This paper aims at giving a coherent overview of the different hybrid approaches, focusing on their basic concepts and the relation between them. We derive a novel general description of such hybrid models that allows expressing various forms by one type of equation. We also check in how far the approaches apply to model extensions of the CME for dynamics which do not comply with the central well-mixed condition and require some spatial resolution. A simple but meaningful gene expression system with negative self-regulation is analysed to illustrate the different approximation qualities of some of the hybrid approaches discussed. Especially, we reveal the cause of error in the case of small volume approximations.

Modeling surface area to volume effects on borosilicate glass dissolution

International Nuclear Information System (INIS)

Bourcier, W.L.; Ebert, W.L.; Feng, X.

1992-11-01

We simulated the reaction of SRL-131 glass with equilibrated J-13 water in order to investigate the effects of surface area to volume ratio (SA/V) on glass dissolution. We show that glass-fluid ion exchange causes solution pH to rise to progressively higher values as SA/V increases. Because the ion exchange is rapid relative to the duration of the glass dissolution experiment, the pH effect does not scale with (SA/V)*time. Experiments compared at the same (SA/V)*time value therefore have different pHs, with higher pHs at higher SA/V ratios. Both experimental data and our simulation results show similar trends of increasing reaction rate as a function of SA/V ratio when scaled to (SA/V)*time. Glasses which react in systems of differing SA/V ratio therefore follow different reaction paths and high SA/V ratios cannot be used to generate data which accurately scales to long time periods unless the ion exchange effect is taken into account. We suggest some simple test designs which enable more reliable high. SA/V accelerated tests

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.

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.

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

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.

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

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...

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

1988 DOE model conference proceedings: Volume 4

Energy Technology Data Exchange (ETDEWEB)

1988-01-01

These Proceedings of the October 3-7, 1988, DOE Model Conference are a compilation of the papers that were presented in the technical or poster sessions at the conference. Papers and posters not submitted for publication are not included in the Proceedings. The Table of Contents lists the titles of papers as well as the names of the presenters. These individuals are not, in all cases, the primary authors of the papers published. The actual title pages, appearing later with the papers, show the primary author(s) and all co-authors. The papers in all three volumes of the Proceedings appear as they were originally submitted for publication and have not been edited or changed in any way. Topics discussed in Volume 4 include site characterization and remediation projects, environmental monitoring and modeling; disposal site selection and facility design, risk assessment, safety and health issues, and site remediation technology.

1988 DOE model conference proceedings: Volume 4

International Nuclear Information System (INIS)

1988-01-01

These Proceedings of the October 3-7, 1988, DOE Model Conference are a compilation of the papers that were presented in the technical or poster sessions at the conference. Papers and posters not submitted for publication are not included in the Proceedings. The Table of Contents lists the titles of papers as well as the names of the presenters. These individuals are not, in all cases, the primary authors of the papers published. The actual title pages, appearing later with the papers, show the primary author(s) and all co-authors. The papers in all three volumes of the Proceedings appear as they were originally submitted for publication and have not been edited or changed in any way. Topics discussed in Volume 4 include site characterization and remediation projects, environmental monitoring and modeling; disposal site selection and facility design, risk assessment, safety and health issues, and site remediation technology

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)

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)

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.

Prediction of resource volumes at untested locations using simple local prediction models

Science.gov (United States)

Attanasi, E.D.; Coburn, T.C.; Freeman, P.A.

2006-01-01

This paper shows how local spatial nonparametric prediction models can be applied to estimate volumes of recoverable gas resources at individual undrilled sites, at multiple sites on a regional scale, and to compute confidence bounds for regional volumes based on the distribution of those estimates. An approach that combines cross-validation, the jackknife, and bootstrap procedures is used to accomplish this task. Simulation experiments show that cross-validation can be applied beneficially to select an appropriate prediction model. The cross-validation procedure worked well for a wide range of different states of nature and levels of information. Jackknife procedures are used to compute individual prediction estimation errors at undrilled locations. The jackknife replicates also are used with a bootstrap resampling procedure to compute confidence bounds for the total volume. The method was applied to data (partitioned into a training set and target set) from the Devonian Antrim Shale continuous-type gas play in the Michigan Basin in Otsego County, Michigan. The analysis showed that the model estimate of total recoverable volumes at prediction sites is within 4 percent of the total observed volume. The model predictions also provide frequency distributions of the cell volumes at the production unit scale. Such distributions are the basis for subsequent economic analyses. ?? Springer Science+Business Media, LLC 2007.

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.

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

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

Simplified models of transport and reactions in conditions of CO2 storage in saline aquifers

Science.gov (United States)

Suchodolska, Katarzyna; Labus, Krzysztof

2016-04-01

Simple hydrogeochemical models may serve as tools of preliminary assessment of CO2 injection and sequestraton impact on the aquifer and cap-rocks. In order to create models of reaction and transport in conditions of CO2 injection and storage, the TOUGHREACT simulator, and the Geochemist's Workbench software were applied. The chemical composition of waters for kinetic transport models based on the water - rock equilibrium calculations. Analyses of reaction and transport of substances during CO2 injection and storage period were carried out in three scenarios: one-dimensional radial model, and two-dimensional model of CO2 injection and sequestration, and one-dimensional model of aquifer - cap-rock interface. Modeling was performed in two stages. The first one simulated the immediate changes in the aquifer and insulating rocks impacted by CO2 injection (100 days in case of reaction model and 30 years in transport and reaction model), the second - enabled assessment of long-term effects of sequestration (20000 years). Reactions' quality and progress were monitored and their effects on formation porosity and sequestration capacity in form of mineral, residual and free phase of CO2 were calculated. Calibration of numerical models (including precipitation of secondary minerals, and correction of kinetics parameters) describing the initial stage of injection, was based on the experimental results. Modeling allowed to evaluate the pore space saturation with gas, changes in the composition and pH of pore waters, relationships between porosity and permeability changes and crystallization or dissolution minerals. We assessed the temporal and spatial extent of crystallization processes, and the amount of carbonates trapping. CO2 in mineral form. The calculated sequestration capacity of analyzed formations reached n·100 kg/m3 for the: dissolved phase - CO(aq), gas phase - CO2(g) and mineral phase, but as much as 101 kg/m3 for the supercritical phase - SCCO2. Processes of gas

Flows and chemical reactions in heterogeneous mixtures

CERN Document Server

Prud'homme, Roger

2014-01-01

This book - a sequel of previous publications 'Flows and Chemical Reactions' and 'Chemical Reactions in Flows and Homogeneous Mixtures' - is devoted to flows with chemical reactions in heterogeneous environments.  Heterogeneous media in this volume include interfaces and lines. They may be the site of radiation. Each type of flow is the subject of a chapter in this volume. We consider first, in Chapter 1, the question of the generation of environments biphasic individuals: dusty gas, mist, bubble flow.  Chapter 2 is devoted to the study at the mesoscopic scale: particle-fluid exchange of mom

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.

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.

Volume and aboveground biomass models for dry Miombo woodland in Tanzania

DEFF Research Database (Denmark)

Mwakalukwa, Ezekiel Edward; Meilby, Henrik; Treue, Thorsten

2014-01-01

Tools to accurately estimate tree volume and biomass are scarce for most forest types in East Africa, including Tanzania. Based on a sample of 142 trees and 57 shrubs from a 6,065 ha area of dry miombo woodland in Iringa rural district in Tanzania, regression models were developed for volume...... and biomass of three important species, Brachystegia spiciformis Benth. (n=40), Combretum molle G. Don (n=41), and Dalbergia arbutifolia Baker (n=37) separately, and for broader samples of trees (28 species, n=72), shrubs (16 species, n=31), and trees and shrubs combined (44 species, n=104). Applied...... of the predictions tended to increase from general to species-specific models. Except for a few volume and biomass models developed for shrubs, all models had R2 values of 96–99%. Thus, the models appear robust and should be applicable to forests with similar site conditions, species, and diameter ranges....

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)

Whole object surface area and volume of partial-view 3D models

International Nuclear Information System (INIS)

Mulukutla, Gopal K; Proussevitch, Alexander A; Genareau, Kimberly D; Durant, Adam J

2017-01-01

Micro-scale 3D models, important components of many studies in science and engineering, are often used to determine morphological characteristics such as shape, surface area and volume. The application of techniques such as stereoscopic scanning electron microscopy on whole objects often results in ‘partial-view’ models with a portion of object not within the field of view thus not captured in the 3D model. The nature and extent of the surface not captured is dependent on the complex interaction of imaging system attributes (e.g. working distance, viewing angle) with object size, shape and morphology. As a result, any simplistic assumptions in estimating whole object surface area or volume can lead to significant errors. In this study, we report on a novel technique to estimate the physical fraction of an object captured in a partial-view 3D model of an otherwise whole object. This allows a more accurate estimate of surface area and volume. Using 3D models, we demonstrate the robustness of this method and the accuracy of surface area and volume estimates relative to true values. (paper)

Fixed site neutralization model programmer's manual. Volume II

International Nuclear Information System (INIS)

Engi, D.; Chapman, L.D.; Judnick, W.; Blum, R.; Broegler, L.; Lenz, J.; Weinthraub, A.; Ballard, D.

1979-12-01

This report relates to protection of nuclear materials at nuclear facilities. This volume presents the source listings for the Fixed Site Neutralization Model and its supporting modules, the Plex Preprocessor and the Data Preprocessor

Methods for determining enzymatic activity comprising heating and agitation of closed volumes

Science.gov (United States)

Thompson, David Neil; Henriksen, Emily DeCrescenzo; Reed, David William; Jensen, Jill Renee

2016-03-15

Methods for determining thermophilic enzymatic activity include heating a substrate solution in a plurality of closed volumes to a predetermined reaction temperature. Without opening the closed volumes, at least one enzyme is added, substantially simultaneously, to the closed volumes. At the predetermined reaction temperature, the closed volumes are agitated and then the activity of the at least one enzyme is determined. The methods are conducive for characterizing enzymes of high-temperature reactions, with insoluble substrates, with substrates and enzymes that do not readily intermix, and with low volumes of substrate and enzyme. Systems for characterizing the enzymes are also disclosed.

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

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.

Mathematical models for volume rendering and neutron transport

International Nuclear Information System (INIS)

Max, N.

1994-09-01

This paper reviews several different models for light interaction with volume densities of absorbing, glowing, reflecting, or scattering material. They include absorption only, glow only, glow and absorption combined, single scattering of external illumination, and multiple scattering. The models are derived from differential equations, and illustrated on a data set representing a cloud. They are related to corresponding models in neutron transport. The multiple scattering model uses an efficient method to propagate the radiation which does not suffer from the ray effect

Reaction layer growth and reaction heat of U-Mo/Al dispersion fuels using centrifugally atomized powders

International Nuclear Information System (INIS)

Ryu, Ho Jin; Han, Young Soo; Park, Jong Man; Park, Soon Dal; Kim, Chang Kyu

2003-01-01

The growth behavior of reaction layers and heat generation during the reaction between U-Mo powders and the Al matrix in U-Mo/Al dispersion fuels were investigated. Annealing of 10 vol.% U-10Mo/Al dispersion fuels at temperatures from 500 to 550 deg. C was carried out for 10 min to 36 h to measure the growth rate and the activation energy for the growth of reaction layers. The concentration profiles of reaction layers between the U-10Mo vs. Al diffusion couples were measured and the integrated interdiffusion coefficients were calculated for the U and Al in the reaction layers. Heat generation of U-Mo/Al dispersion fuels with 10-50 vol.% of U-Mo fuel during the thermal cycle from room temperature to 700 deg. C was measured employing the differential scanning calorimetry. Exothermic heat from the reaction between U-Mo and the Al matrix is the largest when the volume fraction of U-Mo fuel is about 30 vol.%. The unreacted fraction in the U-Mo powders increases as the volume fraction of U-Mo fuel increases from 30 to 50 vol.%

Statistical Modeling of Ultrawideband Body-Centric Wireless Channels Considering Room Volume

Directory of Open Access Journals (Sweden)

Miyuki Hirose

2012-01-01

Full Text Available This paper presents the results of a statistical modeling of onbody ultrawideband (UWB radio channels for wireless body area network (WBAN applications. Measurements were conducted in five different rooms. A measured delay profile can be divided into two domains; in the first domain (04 ns has multipath components that are dominant and dependent on room volume. The first domain was modeled with a conventional power decay law model, and the second domain with a modified Saleh-Valenzuela model considering the room volume. Realizations of the impulse responses are presented based on the composite model and compared with the measured average power delay profiles.

[Effect of SO2 volume fraction in flue gas on the adsorption behaviors adsorbed by ZL50 activated carbon and kinetic analysis].

Science.gov (United States)

Gao, Ji-xian; Wang, Tie-feng; Wang, Jin-fu

2010-05-01

The influence of SO2 dynamic adsorption behaviors using ZL50 activated carbon for flue gas desulphurization and denitrification under different SO2 volume fraction was investigated experimentally, and the kinetic analysis was conducted by kinetic models. With the increase of SO2 volume fraction in flue gas, the SO2 removal ratio and the activity ratio of ZL50 activated carbon decreased, respectively, and SO2 adsorption rate and capacity increased correspondingly. The calculated results indicate that Bangham model has the best prediction effect, the chemisorption processes of SO2 was significantly affected by catalytic oxidative reaction. The adsorption rate constant of Lagergren's pseudo first order model increased with the increase of inlet SO, volume fraction, which indicated that catalytic oxidative reaction of SO2 adsorbed by ZL50 activated carbon may be the rate controlling step in earlier adsorption stage. The Lagergren's and Bangham's initial adsorption rate were deduced and defined, respectively. The Ho's and Elovich's initial adsorption rate were also deduced in this paper. The Bangham's initial adsorption rate values were defined in good agreement with those of experiments. The defined Bangham's adsorptive reaction kinetic model can describe the SO2 dynamic adsorption rate well. The studied results indicated that the SO2 partial order of initial reaction rate was one or adjacent to one, while the O2 and water vapor partial order of initial reaction rate were constants ranging from 0.15-0.20 and 0.45-0.50, respectively.

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.

Nuclear reaction data and nuclear reactors

Energy Technology Data Exchange (ETDEWEB)

Paver, N [University of Trieste (Italy); Herman, M [International Atomic Energy Agency, Vienna (Austria); Gandini, A [ENEA, Rome (Italy)

2001-12-15

These two volumes contain the lecture notes of the workshop 'Nuclear Reaction Data and Nuclear Reactors: Physics, Design and Safety', which was held at the Abdus Salam ICTP in the Spring of 2000. The workshop consisted of five weeks of lecture courses followed by practical computer exercises on nuclear data treatment and design of nuclear power systems. The spectrum of topics is wide enough to timely cover the state-of-the-art and the perspectives of this broad field. The first two weeks were devoted to nuclear reaction models and nuclear data evaluation. Nuclear data processing for applications to reactor calculations was the subject of the third week. On the last two weeks reactor physics and on-going projects in nuclear power generation, waste disposal and safety were presented.

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

Palladium-catalyzed coupling reactions

CERN Document Server

Molnár, Árpád

2013-01-01

This handbook and ready reference brings together all significant issues of practical importance for interested readers in one single volume. While covering homogeneous and heterogeneous catalysis, the text is unique in focusing on such important aspects as using different reaction media, microwave techniques or catalyst recycling. It also provides a comprehensive treatment of modern-day coupling reactions and emphasizes those topics that show potential for future development, such as continuous flow systems, water as a reaction medium, and catalyst immobilization, among others. With i

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....

Competition between reaction-induced expansion and creep compaction during gypsum formation: Experimental and numerical investigation

Science.gov (United States)

Skarbek, R. M.; Savage, H. M.; Spiegelman, M. W.; Kelemen, P. B.; Yancopoulos, D.

2017-12-01

Deformation and cracking caused by reaction-driven volume increase is an important process in many geological settings, however the conditions controlling these processes are poorly understood. The interaction of rocks with reactive fluids can change permeability and reactive surface area, leading to a large variety of feedbacks. Gypsum is an ideal material to study these processes. It forms rapidly at room temperature via bassanite hydration, and is commonly used as an analogue for rocks in high-temperature, high-pressure conditions. We conducted uniaxial strain experiments to study the effects of applied axial load on deformation and fluid flow during the formation of gypsum from bassanite. While hydration of bassanite to gypsum involves a solid volume increase, gypsum exhibits significant creep compaction when in contact with water. These two volume changing processes occur simultaneously during fluid flow through bassanite. We cold-pressed bassanite powder to form cylinders 2.5 cm in height and 1.2 cm in diameter. Samples were compressed with a static axial load of 0.01 to 4 MPa. Water infiltrated initially unsaturated samples through the bottom face and the height of the samples was recorded as a measure of the total volume change. We also performed experiments on pure gypsum samples to constrain the amount of creep observed in tests on bassanite hydration. At axial loads 1 MPa, creep in the gypsum dominates and samples exhibit monotonic compaction. At intermediate loads, samples exhibit alternating phases of compaction and expansion due to the interplay of the two volume changing processes. We observed a change from net compaction to net expansion at an axial load of 0.250 MPa. We explain this behavior with a simple model that predicts the strain evolution, but does not take fluid flow into account. We also implement a 1D poro-visco-elastic model of the imbibition process that includes the reaction and gypsum creep. We use the results of these models, with

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.

Handbook of heat and mass transfer. Volume 2

International Nuclear Information System (INIS)

Cheremisinoff, N.P.

1986-01-01

This two-volume series, the work of more than 100 contributors, presents advanced topics in industrial heat and mass transfer operations and reactor design technology. Volume 2 emphasizes mass transfer and reactor design. Some of the contents discussed are: MASS TRANSFER PRINCIPLES - Effect of turbulence promoters on mass transfer. Mass transfer principles with homogeneous and heterogeneous reactions. Convective diffusion with reactions in a tube. Transient mass transfer onto small particles and drops. Modeling heat and mass transport in falling liquid films. Heat and mass transfer in film absorption. Multicomponent mass transfer: theory and applications. Diffusion limitation for reaction in porous catalysts. Kinetics and mechanisms of catalytic deactivation. DISTILLATION AND EXTRACTION - Generalized equations of state for process design. Mixture boiling. Estimating vapor pressure from normal boiling points of hydrocarbons. Estimating liquid and vapor molar fractions in distillation columns. Principles of multicomponent distillation. Generalized design methods for multicomponent distillation. Interfacial films in inorganic substances extraction. Liquid-liquid extraction in suspended slugs. MULTIPHASE REACTOR SYSTEMS - Reaction and mass transport in two-phase reactors. Mass transfer and kinetics in three-phase reactors. Estimating liquid film mass transfer coefficients in randomly packed columns. Designing packed tower wet scrubbers - emphasis on nitrogen oxides. Gas absorption in aerated mixers. Axial dispersion and heat transfer in gas-liquid bubble columns. Operation and design of trickle-bed reactors

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.

Modeling Accumulated Volume of Landslides Using Remote Sensing and DTM Data

Directory of Open Access Journals (Sweden)

Zhengchao Chen

2014-02-01

Full Text Available Landslides, like other natural hazards, such as avalanches, floods, and debris flows, may result in a lot of property damage and human casualties. The volume of landslide deposits is a key parameter for landslide studies and disaster relief. Using remote sensing and digital terrain model (DTM data, this paper analyzes errors that can occur in calculating landslide volumes using conventional models. To improve existing models, the mechanisms and laws governing the material deposited by landslides are studied and then the mass balance principle and mass balance line are defined. Based on these ideas, a novel and improved model (Mass Balance Model, MBM is proposed. By using a parameter called the “height adaptor”, MBM translates the volume calculation into an automatic search for the mass balance line within the scope of the landslide. Due to the use of mass balance constraints and the height adaptor, MBM is much more effective and reliable. A test of MBM was carried out for the case of a typical landslide, triggered by the Wenchuan Earthquake of 12 May 2008.

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

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.

EARTHWORK VOLUME CALCULATION FROM DIGITAL TERRAIN MODELS

Directory of Open Access Journals (Sweden)

JANIĆ Milorad

2015-06-01

Full Text Available Accurate calculation of cut and fill volume has an essential importance in many fields. This article shows a new method, which has no approximation, based on Digital Terrain Models. A relatively new mathematical model is developed for that purpose, which is implemented in the software solution. Both of them has been tested and verified in the praxis on several large opencast mines. This application is developed in AutoLISP programming language and works in AutoCAD environment.

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.

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.)

1987 Oak Ridge model conference: Proceedings: Volume 2, Environmental protection

Energy Technology Data Exchange (ETDEWEB)

1987-01-01

See the abstract for Volume I for general information on the conference. Topics discussed in Volume II include data management techiques for environmental protection efforts, the use of models in environmental auditing, in emergency plans, chemical accident emergency response, risk assessment, monitoring of waste sites, air and water monitoring of waste sites, and in training programs. (TEM)

1987 Oak Ridge model conference: Proceedings: Volume 2, Environmental protection

International Nuclear Information System (INIS)

1987-01-01

See the abstract for Volume I for general information on the conference. Topics discussed in Volume II include data management techiques for environmental protection efforts, the use of models in environmental auditing, in emergency plans, chemical accident emergency response, risk assessment, monitoring of waste sites, air and water monitoring of waste sites, and in training programs

Volume dependence of the melting temperature for alkali metals with Debye's model

International Nuclear Information System (INIS)

Soma, T.; Kagaya, H.M.; Nishigaki, M.

1983-01-01

Using the volume dependence of the Grueneisen constant at higher temperatures, the volume effect on the melting temperature of alkali metals is studied by Lindeman's melting law and Debye's model. The obtained melting curve increases as a function of the compressed volume and shows the maximum of the melting point at the characteristic volume. The resultant data are qualitatively in agreement with the observed tendency for alkali metals. (author)

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.

Model documentation: Natural Gas Transmission and Distribution Model of the National Energy Modeling System; Volume 1

Energy Technology Data Exchange (ETDEWEB)

NONE

1994-02-24

The Natural Gas Transmission and Distribution Model (NGTDM) is a component of the National Energy Modeling System (NEMS) used to represent the domestic natural gas transmission and distribution system. NEMS is the third in a series of computer-based, midterm energy modeling systems used since 1974 by the Energy Information Administration (EIA) and its predecessor, the Federal Energy Administration, to analyze domestic energy-economy markets and develop projections. This report documents the archived version of NGTDM that was used to produce the natural gas forecasts used in support of the Annual Energy Outlook 1994, DOE/EIA-0383(94). The purpose of this report is to provide a reference document for model analysts, users, and the public that defines the objectives of the model, describes its basic design, provides detail on the methodology employed, and describes the model inputs, outputs, and key assumptions. It is intended to fulfill the legal obligation of the EIA to provide adequate documentation in support of its models (Public Law 94-385, Section 57.b.2). This report represents Volume 1 of a two-volume set. (Volume 2 will report on model performance, detailing convergence criteria and properties, results of sensitivity testing, comparison of model outputs with the literature and/or other model results, and major unresolved issues.) Subsequent chapters of this report provide: (1) an overview of the NGTDM (Chapter 2); (2) a description of the interface between the National Energy Modeling System (NEMS) and the NGTDM (Chapter 3); (3) an overview of the solution methodology of the NGTDM (Chapter 4); (4) the solution methodology for the Annual Flow Module (Chapter 5); (5) the solution methodology for the Distributor Tariff Module (Chapter 6); (6) the solution methodology for the Capacity Expansion Module (Chapter 7); (7) the solution methodology for the Pipeline Tariff Module (Chapter 8); and (8) a description of model assumptions, inputs, and outputs (Chapter 9).

1987 Oak Ridge model conference: Proceedings: Volume 3, Health and safety

International Nuclear Information System (INIS)

1987-01-01

See the abstract for Volume I for general information on the conference. Topics discussed in Volume III include the use of models in handling hazardous materials, communication at waste sites, asbestos, regulatory decisions, emergency planning, training programs, occupational hazards, and protection of subcontractors

Applying ARIMA model for annual volume time series of the Magdalena River

Directory of Open Access Journals (Sweden)

Gloria Amaris

2017-04-01

Conclusions: The simulated results obtained with the ARIMA model compared to the observed data showed a fairly good adjustment of the minimum and maximum magnitudes. This allows concluding that it is a good tool for estimating minimum and maximum volumes, even though this model is not capable of simulating the exact behaviour of an annual volume time series.

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)

Effect of micro-stirring on enzymatic reaction kinetics inside a biomimetic container

Science.gov (United States)

Gozen, Irep; Horowitz, Viva; Chambers, Zachary; Manoharan, Vinothan

The intracellular environment is dynamic, influenced by the motion of active machinery such as cytoskeleton filaments and molecular motors. To understand whether and how such activity affects the rates of diffusion-limited reactions, we construct a model system consisting of a phospholipid vesicle encapsulating a small number of micro- or nanoparticles, the active motion of which can be induced by chemical or magnetic cues. We aim to determine a relation between active motion of particles and rates of enzymatic reactions in the confined volume. Our findings might illuminate how active motion influences cytoplasmic reaction dynamics, or may have played a role in protocell genetics.

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...

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)

Charged-particle induced thermonuclear reaction rates: a compilation for astrophysics

International Nuclear Information System (INIS)

Grama, Cornelia; Angulo, C.; Arnould, M.

2000-01-01

The rapidly growing wealth of nuclear data becomes less and less easily accessible to the astrophysics community. Mastering this volume of information and making it available in an accurate and usable form for incorporation into stellar evolution or nucleosynthesis models become urgent goals of prime necessity. we report on the results of the European network NACRE (Nuclear Astrophysics Compilation of REaction rates). The principal motivation for the setting-up of the NACRE network has been the necessity of building up a well-documented and detailed compilation of rates for charged-particle induced reactions on stable targets up to Si and on unstable nuclei of special significance in astrophysics. This work is meant to supersede the only existing compilation of reaction rates issued by Fowler and collaborators. The cross section data and/or resonance parameters for a total of 86 charged-particle induced reactions are given and the corresponding reaction rates are calculated and given in tabular form. When cross section data are not available in the whole needed range of energies, the theoretical predictions obtained in the framework of the Hauser-Feshbach model is used. Uncertainties are analyzed and realistic upper and lower bounds of the rates are determined. Reverse reaction rates and analytical approximations of the adopted rates are also provided. (authors)

Charged-particle induced thermonuclear reaction rates: a compilation for astrophysics

International Nuclear Information System (INIS)

Grama, Cornelia

1999-01-01

The rapidly growing wealth of nuclear data becomes less and less easily accessible to the astrophysics community. Mastering this volume of information and making it available in an accurate and usable form for incorporation into stellar evolution or nucleosynthesis models become urgent goals of prime necessity. We report on the results of the European network NACRE (Nuclear Astrophysics Compilation of REaction rates). The principal motivation for the setting-up of the NACRE network has been the necessity of building up a well-documented and detailed compilation of rates for charged -particle induced reactions on stable targets up to Si and on unstable nuclei of special significance in astrophysics. This work is meant to supersede the only existing compilation of reaction rates issued by Fowler and collaborators. The cross section data and/or resonance parameters for a total of 86 charged-particle induced reactions are given and the corresponding reaction rates are calculated and given in tabular form. When cross section data are not available in the whole needed range of energies the theoretical predictions obtained in the framework of the Hauser-Feshbach model are used. Uncertainties are analyzed and realistic upper and lower bounds of the rates are determined. Reverse reaction rates and analytical approximations of the adopted rates are also provided. (author)

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.

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.

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.

The environmental zero-point problem in evolutionary reaction norm modeling.

Science.gov (United States)

Ergon, Rolf

2018-04-01

There is a potential problem in present quantitative genetics evolutionary modeling based on reaction norms. Such models are state-space models, where the multivariate breeder's equation in some form is used as the state equation that propagates the population state forward in time. These models use the implicit assumption of a constant reference environment, in many cases set to zero. This zero-point is often the environment a population is adapted to, that is, where the expected geometric mean fitness is maximized. Such environmental reference values follow from the state of the population system, and they are thus population properties. The environment the population is adapted to, is, in other words, an internal population property, independent of the external environment. It is only when the external environment coincides with the internal reference environment, or vice versa, that the population is adapted to the current environment. This is formally a result of state-space modeling theory, which is an important theoretical basis for evolutionary modeling. The potential zero-point problem is present in all types of reaction norm models, parametrized as well as function-valued, and the problem does not disappear when the reference environment is set to zero. As the environmental reference values are population characteristics, they ought to be modeled as such. Whether such characteristics are evolvable is an open question, but considering the complexity of evolutionary processes, such evolvability cannot be excluded without good arguments. As a straightforward solution, I propose to model the reference values as evolvable mean traits in their own right, in addition to other reaction norm traits. However, solutions based on an evolvable G matrix are also possible.

Estimating tree bole volume using artificial neural network models for four species in Turkey.

Science.gov (United States)

Ozçelik, Ramazan; Diamantopoulou, Maria J; Brooks, John R; Wiant, Harry V

2010-01-01

Tree bole volumes of 89 Scots pine (Pinus sylvestris L.), 96 Brutian pine (Pinus brutia Ten.), 107 Cilicica fir (Abies cilicica Carr.) and 67 Cedar of Lebanon (Cedrus libani A. Rich.) trees were estimated using Artificial Neural Network (ANN) models. Neural networks offer a number of advantages including the ability to implicitly detect complex nonlinear relationships between input and output variables, which is very helpful in tree volume modeling. Two different neural network architectures were used and produced the Back propagation (BPANN) and the Cascade Correlation (CCANN) Artificial Neural Network models. In addition, tree bole volume estimates were compared to other established tree bole volume estimation techniques including the centroid method, taper equations, and existing standard volume tables. An overview of the features of ANNs and traditional methods is presented and the advantages and limitations of each one of them are discussed. For validation purposes, actual volumes were determined by aggregating the volumes of measured short sections (average 1 meter) of the tree bole using Smalian's formula. The results reported in this research suggest that the selected cascade correlation artificial neural network (CCANN) models are reliable for estimating the tree bole volume of the four examined tree species since they gave unbiased results and were superior to almost all methods in terms of error (%) expressed as the mean of the percentage errors. 2009 Elsevier Ltd. All rights reserved.

Volume and Aboveground Biomass Models for Dry Miombo Woodland in Tanzania

Directory of Open Access Journals (Sweden)

Ezekiel Edward Mwakalukwa

2014-01-01

Full Text Available Tools to accurately estimate tree volume and biomass are scarce for most forest types in East Africa, including Tanzania. Based on a sample of 142 trees and 57 shrubs from a 6,065 ha area of dry miombo woodland in Iringa rural district in Tanzania, regression models were developed for volume and biomass of three important species, Brachystegia spiciformis Benth. (n = 40, Combretum molle G. Don (n = 41, and Dalbergia arbutifolia Baker (n = 37 separately, and for broader samples of trees (28 species, n = 72, shrubs (16 species, n = 32, and trees and shrubs combined (44 species, n = 104. Applied independent variables were log-transformed diameter, height, and wood basic density, and in each case a range of different models were tested. The general tendency among the final models is that the fit improved when height and wood basic density were included. Also the precision and accuracy of the predictions tended to increase from general to species-specific models. Except for a few volume and biomass models developed for shrubs, all models had R2 values of 96–99%. Thus, the models appear robust and should be applicable to forests with similar site conditions, species, and diameter ranges.

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

Relation Between the Cell Volume and the Cell Cycle Dynamics in Mammalian cell

International Nuclear Information System (INIS)

Magno, A.C.G.; Oliveira, I.L.; Hauck, J.V.S.

2016-01-01

The main goal of this work is to add and analyze an equation that represents the volume in a dynamical model of the mammalian cell cycle proposed by Gérard and Goldbeter (2011) [1]. The cell division occurs when the cyclinB/Cdkl complex is totally degraded (Tyson and Novak, 2011)[2] and it reaches a minimum value. At this point, the cell is divided into two newborn daughter cells and each one will contain the half of the cytoplasmic content of the mother cell. The equations of our base model are only valid if the cell volume, where the reactions occur, is constant. Whether the cell volume is not constant, that is, the rate of change of its volume with respect to time is explicitly taken into account in the mathematical model, then the equations of the original model are no longer valid. Therefore, every equations were modified from the mass conservation principle for considering a volume that changes with time. Through this approach, the cell volume affects all model variables. Two different dynamic simulation methods were accomplished: deterministic and stochastic. In the stochastic simulation, the volume affects every model's parameters which have molar unit, whereas in the deterministic one, it is incorporated into the differential equations. In deterministic simulation, the biochemical species may be in concentration units, while in stochastic simulation such species must be converted to number of molecules which are directly proportional to the cell volume. In an effort to understand the influence of the new equation a stability analysis was performed. This elucidates how the growth factor impacts the stability of the model's limit cycles. In conclusion, a more precise model, in comparison to the base model, was created for the cell cycle as it now takes into consideration the cell volume variation (paper)

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

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...

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

Laser thermal effect on silicon nitride ceramic based on thermo-chemical reaction with temperature-dependent thermo-physical parameters

International Nuclear Information System (INIS)

Pan, A.F.; Wang, W.J.; Mei, X.S.; Wang, K.D.; Zhao, W.Q.; Li, T.Q.

2016-01-01

Highlights: • A two-dimensional thermo-chemical reaction model is creatively built. • Thermal conductivity and heat capacity of β-Si_3N_4 are computed accurately. • The appropriate thermo-chemical reaction rate is fitted and reaction element length is set to assure the constringency. • The deepest ablated position was not the center of the ablated area due to plasma absorption. • The simulation results demonstrate the thermo-chemical process cant be simplified to be physical phase transition. - Abstract: In this study, a two-dimensional thermo-chemical reaction model with temperature-dependent thermo-physical parameters on Si_3N_4 with 10 ns laser was developed to investigate the ablated size, volume and surface morphology after single pulse. For model parameters, thermal conductivity and heat capacity of β-Si_3N_4 were obtained from first-principles calculations. Thermal-chemical reaction rate was fitted by collision theory, and then, reaction element length was deduced using the relationship between reaction rate and temperature distribution. Furthermore, plasma absorption related to energy loss was approximated as a function of electron concentration in Si_3N_4. It turned out that theoretical ablated volume and radius increased and then remained constant with increasing laser energy, and the maximum ablated depth was not in the center of the ablated zone. Moreover, the surface maximum temperature of Si_3N_4 was verified to be above 3000 K within pulse duration, and it was much higher than its thermal decomposition temperature of 1800 K, which indicated that Si_3N_4 was not ablated directly above the thermal decomposition temperature. Meanwhile, the single pulse ablation of Si_3N_4 was performed at different powers using a TEM_0_0 10 ns pulse Nd:YAG laser to validate the model. The model showed a satisfactory consistence between the experimental data and numerical predictions, presenting a new modeling technology that may significantly increase the

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.

A Computational Model of Hydraulic Volume Displacement Drive

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V. N. Pil'gunov

2014-01-01

Full Text Available The paper offers a computational model of industrial-purpose hydraulic drive with two hydraulic volume adjustable working chamber machines (pump and motor. Adjustable pump equipped with the pressure control unit can be run together with several adjustable hydraulic motors on the principle of three-phase hydraulic socket-outlet with high-pressure lines, drain, and drainage system. The paper considers the pressure-controlled hydrostatic transmission with hydraulic motor as an output link. It shows a possibility to create a saving hydraulic drive using a functional tie between the adjusting parameters of the pump and hydraulic motor through the pressure difference, torque, and angular rate of the hydraulic motor shaft rotation. The programmable logic controller can implement such tie. The Coulomb and viscous frictions are taken into consideration when developing a computational model of the hydraulic volume displacement drive. Discharge balance considers external and internal leakages in equivalent clearances of hydraulic machines, as well as compression loss volume caused by hydraulic fluid compressibility and deformation of pipe walls. To correct dynamic properties of hydraulic drive, the paper offers that in discharge balance are included the additional regulated external leakages in the open circuit of hydraulic drive and regulated internal leakages in the closed-loop circuit. Generalized differential equations having functional multipliers and multilinked nature have been obtained to describe the operation of hydraulic positioning and speed drive with two hydraulic volume adjustable working chamber machines. It is shown that a proposed computational model of hydraulic drive can be taken into consideration in development of LS («Load-Sensing» drives, in which the pumping pressure is tuned to the value required for the most loaded slave motor to overcome the load. Results attained can be used both in designing the industrial-purpose heavy

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.

Combining 3d Volume and Mesh Models for Representing Complicated Heritage Buildings

Science.gov (United States)

Tsai, F.; Chang, H.; Lin, Y.-W.

2017-08-01

This study developed a simple but effective strategy to combine 3D volume and mesh models for representing complicated heritage buildings and structures. The idea is to seamlessly integrate 3D parametric or polyhedral models and mesh-based digital surfaces to generate a hybrid 3D model that can take advantages of both modeling methods. The proposed hybrid model generation framework is separated into three phases. Firstly, after acquiring or generating 3D point clouds of the target, these 3D points are partitioned into different groups. Secondly, a parametric or polyhedral model of each group is generated based on plane and surface fitting algorithms to represent the basic structure of that region. A "bare-bones" model of the target can subsequently be constructed by connecting all 3D volume element models. In the third phase, the constructed bare-bones model is used as a mask to remove points enclosed by the bare-bones model from the original point clouds. The remaining points are then connected to form 3D surface mesh patches. The boundary points of each surface patch are identified and these boundary points are projected onto the surfaces of the bare-bones model. Finally, new meshes are created to connect the projected points and original mesh boundaries to integrate the mesh surfaces with the 3D volume model. The proposed method was applied to an open-source point cloud data set and point clouds of a local historical structure. Preliminary results indicated that the reconstructed hybrid models using the proposed method can retain both fundamental 3D volume characteristics and accurate geometric appearance with fine details. The reconstructed hybrid models can also be used to represent targets in different levels of detail according to user and system requirements in different applications.

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.

Chip-Oriented Fluorimeter Design and Detection System Development for DNA Quantification in Nano-Liter Volumes

Directory of Open Access Journals (Sweden)

Da-Sheng Lee

2009-12-01

Full Text Available The chip-based polymerase chain reaction (PCR system has been developed in recent years to achieve DNA quantification. Using a microstructure and miniature chip, the volume consumption for a PCR can be reduced to a nano-liter. With high speed cycling and a low reaction volume, the time consumption of one PCR cycle performed on a chip can be reduced. However, most of the presented prototypes employ commercial fluorimeters which are not optimized for fluorescence detection of such a small quantity sample. This limits the performance of DNA quantification, especially low experiment reproducibility. This study discusses the concept of a chip-oriented fluorimeter design. Using the analytical model, the current study analyzes the sensitivity and dynamic range of the fluorimeter to fit the requirements for detecting fluorescence in nano-liter volumes. Through the optimized processes, a real-time PCR on a chip system with only one nano-liter volume test sample is as sensitive as the commercial real-time PCR machine using the sample with twenty micro-liter volumes. The signal to noise (S/N ratio of a chip system for DNA quantification with hepatitis B virus (HBV plasmid samples is 3 dB higher. DNA quantification by the miniature chip shows higher reproducibility compared to the commercial machine with respect to samples of initial concentrations from 103 to 105 copies per reaction.

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)

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...

PERILAKU HARGA DAN VOLUME PERDAGANGAN (Studi Peristiwa Dampak Penundaan Pencairan Bantuan IMF pada Saham Dominasi Asing dengan Pendekatan Koreksi Beta

Directory of Open Access Journals (Sweden)

Rini - Mahgianti

2012-05-01

Full Text Available ABSTRACT   Theoritically has been stated that any relevant informations can create any market reactions indicated by price behaviour and trading volume. Research aimed  at analysing market reaction through any indicator of  cumulative abnormal return (CAR and cumulative abnormal trading volume (CATVA resulted by the delay of IMF grant.  Research was focused on the broad dominance stock and domestic dominance stock as a comparation. Market model approach was used in this analysis and the beta corection model to determine the expected return. Results show that delay of IMF grant contain any negative informations indicated by the significant reduce of CAR and CATVA, before and after annoucement.   Keywords: prive behaviour, CAR, CATVA, trading volume ABSTRAK   Secara teoritis dinyatakan bahwa informasi yang relevan dapat menimbulkan reaksi pasar yang dapat tercermin dari harga dan volume perdagangan. Penelitian ini bertujuan menguji reaksi pasar melalui indikator cumulative abnormal return (CAR dan cumulative abnormal trading volume (CATVA akibat pengumuman penundaan pencairan bantuan IMF. Obyek penelitian dilakukan pada saham dominasi asing dan sebagai pembanding dilakukan pula pengujian pada saham dominasi domestik. Pengujian dilakukan dengan pendekatan market model dan menambahkan model koreksi beta untuk penentuan expected return. Hasil penelitian yang diperoleh menunjukkan bahwa pengumuman penundaan bantuan IMF memiliki kandungan informasi negatif yang terlihat dari adanya penurunan CAR dan CATVA yang signifikan sebelum dan setelah pengumuman.   Kata kunci: Perilaku harga, CAR, CATVA, volume perdagangan

Developing a stochastic traffic volume prediction model for public-private partnership projects

Science.gov (United States)

Phong, Nguyen Thanh; Likhitruangsilp, Veerasak; Onishi, Masamitsu

2017-11-01

Transportation projects require an enormous amount of capital investment resulting from their tremendous size, complexity, and risk. Due to the limitation of public finances, the private sector is invited to participate in transportation project development. The private sector can entirely or partially invest in transportation projects in the form of Public-Private Partnership (PPP) scheme, which has been an attractive option for several developing countries, including Vietnam. There are many factors affecting the success of PPP projects. The accurate prediction of traffic volume is considered one of the key success factors of PPP transportation projects. However, only few research works investigated how to predict traffic volume over a long period of time. Moreover, conventional traffic volume forecasting methods are usually based on deterministic models which predict a single value of traffic volume but do not consider risk and uncertainty. This knowledge gap makes it difficult for concessionaires to estimate PPP transportation project revenues accurately. The objective of this paper is to develop a probabilistic traffic volume prediction model. First, traffic volumes were estimated following the Geometric Brownian Motion (GBM) process. Monte Carlo technique is then applied to simulate different scenarios. The results show that this stochastic approach can systematically analyze variations in the traffic volume and yield more reliable estimates for PPP projects.

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.

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

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

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.

Scaling Hydrologic Exchange Flows and Biogeochemical Reactions from Bedforms to Basins

Science.gov (United States)

Harvey, J. W.; Gomez-Velez, J. D.

2015-12-01

River water moves in and out of the main channel along pathways that are perpendicular to the channel's main axis that flow across or beneath the ground surface. These hydrologic exchange flows (HEFs) are difficult to measure, yet no less important than a river's downstream flow, or exchanges with the atmosphere and deeper groundwater (Harvey and Gooseff, 2015, WRR). There are very few comprehensive investigations of exchange fluxes to understand patterns with river size and relative importance of specific types of exchanges. We used the physically based model NEXSS to simulate multiple scales of hyporheic flow and their cumulative effects on solute reaction in large basins (on the order of Chesapeake Bay basin or larger). Our goal was to explain where and when particular types of hyporheic flow are important in enhancing key biogeochemical reactions, such as organic carbon respiration and denitrification. Results demonstrate that hyporheic flux (expressed per unit area of streambed) varies surprisingly little across the continuum of first-order streams to eighth-order rivers, and vertical exchange beneath small bedforms dominates in comparison with lateral flow beneath gravel bars and meanders. Also, the river's entire volume is exchanged many times with hyporheic flow within a basin, and the turnover length (after one entire river volume is exchanged) is strongly influenced by hydrogeomorphic differences between physiographic regions as well as by river size. The cumulative effects on biogeochemical reactions were assessed using a the reaction significance factor, RSF, which computes the cumulative potential for hyporheic reactions using a dimensionless index that balances reaction progress in a single hyporheic flow path against overall processing efficiency of river turnover through hyporheic flow paths of that type. Reaction significance appears to be strongly dominated by hydrologic factors rather than biogeochemical factors, and seems to be dominated by

Kinetics modeling and reaction mechanism of ferrate(VI) oxidation of benzotriazoles.

Science.gov (United States)

Yang, Bin; Ying, Guang-Guo; Zhang, Li-Juan; Zhou, Li-Jun; Liu, Shan; Fang, Yi-Xiang

2011-03-01

Benzotriazoles (BTs) are high production volume chemicals with broad application in various industrial processes and in households, and have been found to be omnipresent in aquatic environments. We investigated oxidation of five benzotriazoles (BT: 1H-benzotriazole; 5MBT: 5-methyl-1H-benzotriazole; DMBT: 5,6-dimethyl-1H-benzotriazole hydrate; 5CBT: 5-chloro-1H-benzotriazole; HBT: 1-hydroxybenzotriazole) by aqueous ferrate (Fe(VI)) to determine reaction kinetics as a function of pH (6.0-10.0), and interpreted the reaction mechanism of Fe(VI) with BTs by using a linear free-energy relationship. The pK(a) values of BT and DMBT were also determined using UV-Visible spectroscopic method in order to calculate the species-specific rate constants, and they were 8.37 ± 0.0 and 8.98 ± 0.08 respectively. Each of BTs reacted moderately with Fe(VI) with the k(app) ranged from 7.2 to 103.8 M(-1)s(-1) at pH 7.0 and 24 ± 1 °C. When the molar ratio of Fe(VI) and BTs increased up to 30:1, the removal rate of BTs reached about >95% in buffered milli-Q water or secondary wastewater effluent. The electrophilic oxidation mechanism of the above reaction was illustrated by using a linear free-energy relationship between pH-dependence of species-specific rate constants and substituent effects (σ(p)). Fe(VI) reacts initially with BTs by electrophilic attack at the 1,2,3-triazole moiety of BT, 5MBT, DMBT and 5CBT, and at the N-OH bond of HBT. Moreover, for BT, 5MBT, DMBT and 5CBT, the reactions with the species HFeO(4)(-) predominantly controled the reaction rates. For HBT, the species H(2)FeO(4) with dissociated HBT played a major role in the reaction. The results showed that Fe(VI) has the ability to degrade benzotriazoles in water. Copyright © 2011 Elsevier Ltd. All rights reserved.

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.

Disc volume reduction with percutaneous nucleoplasty in an animal model.

Directory of Open Access Journals (Sweden)

Richard Kasch

Full Text Available STUDY DESIGN: We assessed volume following nucleoplasty disc decompression in lower lumbar spines from cadaveric pigs using 7.1Tesla magnetic resonance imaging (MRI. PURPOSE: To investigate coblation-induced volume reductions as a possible mechanism underlying nucleoplasty. METHODS: We assessed volume following nucleoplastic disc decompression in pig spines using 7.1-Tesla MRI. Volumetry was performed in lumbar discs of 21 postmortem pigs. A preoperative image data set was obtained, volume was determined, and either disc decompression or placebo therapy was performed in a randomized manner. Group 1 (nucleoplasty group was treated according to the usual nucleoplasty protocol with coblation current applied to 6 channels for 10 seconds each in an application field of 360°; in group 2 (placebo group the same procedure was performed but without coblation current. After the procedure, a second data set was generated and volumes calculated and matched with the preoperative measurements in a blinded manner. To analyze the effectiveness of nucleoplasty, volumes between treatment and placebo groups were compared. RESULTS: The average preoperative nucleus volume was 0.994 ml (SD: 0.298 ml. In the nucleoplasty group (n = 21 volume was reduced by an average of 0.087 ml (SD: 0.110 ml or 7.14%. In the placebo group (n = 21 volume was increased by an average of 0.075 ml (SD: 0.075 ml or 8.94%. The average nucleoplasty-induced volume reduction was 0.162 ml (SD: 0.124 ml or 16.08%. Volume reduction in lumbar discs was significant in favor of the nucleoplasty group (p<0.0001. CONCLUSIONS: Our study demonstrates that nucleoplasty has a volume-reducing effect on the lumbar nucleus pulposus in an animal model. Furthermore, we show the volume reduction to be a coblation effect of nucleoplasty in porcine discs.

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

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)

On the Use of Generalized Volume Scattering Models for the Improvement of General Polarimetric Model-Based Decomposition

Directory of Open Access Journals (Sweden)

Qinghua Xie

2017-01-01

Full Text Available Recently, a general polarimetric model-based decomposition framework was proposed by Chen et al., which addresses several well-known limitations in previous decomposition methods and implements a simultaneous full-parameter inversion by using complete polarimetric information. However, it only employs four typical models to characterize the volume scattering component, which limits the parameter inversion performance. To overcome this issue, this paper presents two general polarimetric model-based decomposition methods by incorporating the generalized volume scattering model (GVSM or simplified adaptive volume scattering model, (SAVSM proposed by Antropov et al. and Huang et al., respectively, into the general decomposition framework proposed by Chen et al. By doing so, the final volume coherency matrix structure is selected from a wide range of volume scattering models within a continuous interval according to the data itself without adding unknowns. Moreover, the new approaches rely on one nonlinear optimization stage instead of four as in the previous method proposed by Chen et al. In addition, the parameter inversion procedure adopts the modified algorithm proposed by Xie et al. which leads to higher accuracy and more physically reliable output parameters. A number of Monte Carlo simulations of polarimetric synthetic aperture radar (PolSAR data are carried out and show that the proposed method with GVSM yields an overall improvement in the final accuracy of estimated parameters and outperforms both the version using SAVSM and the original approach. In addition, C-band Radarsat-2 and L-band AIRSAR fully polarimetric images over the San Francisco region are also used for testing purposes. A detailed comparison and analysis of decomposition results over different land-cover types are conducted. According to this study, the use of general decomposition models leads to a more accurate quantitative retrieval of target parameters. However, there

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

Control volume based modelling of compressible flow in reciprocating machines

DEFF Research Database (Denmark)

Andersen, Stig Kildegård; Thomsen, Per Grove; Carlsen, Henrik

2004-01-01

, and multidimensional effects must be calculated using empirical correlations; correlations for steady state flow can be used as an approximation. A transformation that assumes ideal gas is presented for transforming equations for masses and energies in control volumes into the corresponding pressures and temperatures......An approach to modelling unsteady compressible flow that is primarily one dimensional is presented. The approach was developed for creating distributed models of machines with reciprocating pistons but it is not limited to this application. The approach is based on the integral form of the unsteady...... conservation laws for mass, energy, and momentum applied to a staggered mesh consisting of two overlapping strings of control volumes. Loss mechanisms can be included directly in the governing equations of models by including them as terms in the conservation laws. Heat transfer, flow friction...

A model to incorporate organ deformation in the evaluation of dose/volume relationship

International Nuclear Information System (INIS)

Yan, D.; Jaffray, D.; Wong, J.; Brabbins, D.; Martinez, A. A.

1997-01-01

Purpose: Measurements of internal organ motion have demonstrated that daily organ deformation exists during the course of radiation treatment. However, a model to evaluate the resultant dose delivered to a daily deformed organ remains a difficult challenge. Current methods which model such organ deformation as rigid body motion in the dose calculation for treatment planning evaluation are incorrect and misleading. In this study, a new model for treatment planning evaluation is introduced which incorporates patient specific information of daily organ deformation and setup variation. The model was also used to retrospectively analyze the actual treatment data measured using daily CT scans for 5 patients with prostate treatment. Methods and Materials: The model assumes that for each patient, the organ of interest can be measured during the first few treatment days. First, the volume of each organ is delineated from each of the daily measurements and cumulated in a 3D bit-map. A tissue occupancy distribution is then constructed with the 50% isodensity representing the mean, or effective, organ volume. During the course of treatment, each voxel in the effective organ volume is assumed to move inside a local 3D neighborhood with a specific distribution function. The neighborhood and the distribution function are deduced from the positions and shapes of the organ in the first few measurements using the biomechanics model of viscoelastic body. For each voxel, the local distribution function is then convolved with the spatial dose distribution. The latter includes also the variation in dose due to daily setup error. As a result, the cumulative dose to the voxel incorporates the effects of daily setup variation and organ deformation. A ''variation adjusted'' dose volume histogram, aDVH, for the effective organ volume can then be constructed for the purpose of treatment evaluation and optimization. Up to 20 daily CT scans and daily portal images for 5 patients with prostate

Contribution to the modelling of gas-solid reactions and reactors; Contribution a la modelisation des reactions et des reacteurs gaz-solide

Energy Technology Data Exchange (ETDEWEB)

Patisson, F

2005-09-15

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)

A Study on the Role of Reaction Modeling in Multi-phase CFD-based Simulations of Chemical Looping Combustion; Impact du modele de reaction sur les simulations CFD de la combustion en boucle chimique

Energy Technology Data Exchange (ETDEWEB)

Kruggel-Emden, H.; Stepanek, F. [Department of Chemical Engineering, South Kensington Campus, Imperial College London, SW7 2AZ, London (United Kingdom); Kruggel-Emden, H.; Munjiza, A. [Department of Engineering, Queen Mary, University of London, Mile End Road, E1 4NS, London (United Kingdom)

2011-03-15

Chemical Looping Combustion is an energy efficient combustion technology for the inherent separation of carbon dioxide for both gaseous and solid fuels. For scale up and further development of this process multi-phase CFD-based simulations have a strong potential which rely on kinetic models for the solid/gaseous reactions. Reaction models are usually simple in structure in order to keep the computational cost low. They are commonly derived from thermogravimetric experiments. With only few CFD-based simulations performed on chemical looping combustion, there is a lack in understanding of the role and of the sensitivity of the applied chemical reaction model on the outcome of a simulation. The aim of this investigation is therefore the study of three different carrier materials CaSO{sub 4}, Mn{sub 3}O{sub 4} and NiO with the gaseous fuels H{sub 2} and CH{sub 4} in a batch type reaction vessel. Four reaction models namely the linear shrinking core, the spherical shrinking core, the Avrami-Erofeev and a recently proposed multi parameter model are applied and compared on a case by case basis. (authors)

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

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

Constitutive Modelling in Thermomechanical Processes, Using The Control Volume Method on Staggered Grid

DEFF Research Database (Denmark)

Thorborg, Jesper

, however, is constituted by the implementation of the $J_2$ flow theory in the control volume method. To apply the control volume formulation on the process of hardening concrete viscoelastic stress-strain models has been examined in terms of various rheological models. The generalized 3D models are based...... on two different suggestions in the literature, that is compressible or incompressible behaviour of the viscos response in the dashpot element. Numerical implementation of the models has shown very good agreement with corresponding analytical solutions. The viscoelastic solid mechanical model is used...

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.

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...

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.

Long-Term Prediction of Emergency Department Revenue and Visitor Volume Using Autoregressive Integrated Moving Average Model

Directory of Open Access Journals (Sweden)

Chieh-Fan Chen

2011-01-01

Full Text Available This study analyzed meteorological, clinical and economic factors in terms of their effects on monthly ED revenue and visitor volume. Monthly data from January 1, 2005 to September 30, 2009 were analyzed. Spearman correlation and cross-correlation analyses were performed to identify the correlation between each independent variable, ED revenue, and visitor volume. Autoregressive integrated moving average (ARIMA model was used to quantify the relationship between each independent variable, ED revenue, and visitor volume. The accuracies were evaluated by comparing model forecasts to actual values with mean absolute percentage of error. Sensitivity of prediction errors to model training time was also evaluated. The ARIMA models indicated that mean maximum temperature, relative humidity, rainfall, non-trauma, and trauma visits may correlate positively with ED revenue, but mean minimum temperature may correlate negatively with ED revenue. Moreover, mean minimum temperature and stock market index fluctuation may correlate positively with trauma visitor volume. Mean maximum temperature, relative humidity and stock market index fluctuation may correlate positively with non-trauma visitor volume. Mean maximum temperature and relative humidity may correlate positively with pediatric visitor volume, but mean minimum temperature may correlate negatively with pediatric visitor volume. The model also performed well in forecasting revenue and visitor volume.

Scale-up of organic reactions in ball mills: process intensification with regard to energy efficiency and economy of scale.

Science.gov (United States)

Stolle, Achim; Schmidt, Robert; Jacob, Katharina

2014-01-01

The scale-up of the Knoevenagel-condensation between vanillin and barbituric acid carried out in planetary ball mills is investigated from an engineering perspective. Generally, the reaction proceeded in the solid state without intermediate melting and afforded selectively only one product. The reaction has been used as a model to analyze the influence and relationship of different parameters related to operation in planetary ball mills. From the viewpoint of technological parameters the milling ball diameter, dMB, the filling degree with respect to the milling balls' packing, ΦMB,packing, and the filling degree of the substrates with respect to the void volume of the milling balls' packing, ΦGS, have been investigated at different reaction scales. It was found that milling balls with small dMB lead to higher yields within shorter reaction time, treaction, or lower rotation frequency, rpm. Thus, the lower limit is set considering the technology which is available for the separation of the milling balls from the product after the reaction. Regarding ΦMB,packing, results indicate that the optimal value is roughly 50% of the total milling beakers' volume, VB,total, independent of the reaction scale or reaction conditions. Thus, 30% of VB,total are taken by the milling balls. Increase of the initial batch sizes changes ΦGS significantly. However, within the investigated parameter range no negative influence on the yield was observed. Up to 50% of VB,total can be taken over by the substrates in addition to 30% for the total milling ball volume. Scale-up factors of 15 and 11 were realized considering the amount of substrates and the reactor volume, respectively. Beside technological parameters, variables which influence the process itself, treaction and rpm, were investigated also. Variation of those allowed to fine-tune the reaction conditions in order to maximize the yield and minimize the energy intensity.

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...

1988 DOE model conference proceedings: Volume 5

Energy Technology Data Exchange (ETDEWEB)

1988-01-01

These Proceedings of the October 3--7, 1988 DOE Model Conference are a compilation of the papers that were presented in the technical or poster sessions at the conference papers and posters not submitted for publication are not included in the Proceedings. The Table of Contents lists the titles of papers as well as the names of the presenters. These individuals are not, in all cases, the primary authors of the papers published. The actual title pages, appearing later with the papers, show the primary author(s) and all co-authors. The papers in all three volumes of the Proceedings appear as they were originally submitted for publication and have not been edited or changed in any way. Topics discussed in Volume 5 include environmental assessments and program strategies, waste treatment technologies, and regulations and compliance studies.

1988 DOE model conference proceedings: Volume 3

International Nuclear Information System (INIS)

1988-01-01

These Proceedings of the October 3 - 7, 1988, DOE Model Conference are a compilation of the papers that were presented in the technical or poster sessions at the conference. Papers and posters not submitted for publication are not included in the Proceedings. The Table of Contents lists the titles of papers as well as the names of the presenters. These individuals are not, in all cases, the primary authors of the papers published. The actual title pages, appearing later with the papers, show the primary author(s) and all co-authors. The papers in all three volumes of the proceedings appear as they were originally submitted for publication and have not been edited or changed in any way. Topics included in Volume 3 include treatment of soils, waste characterization and certification, waste minimization site remediation management plans and programs, and training programs

1988 DOE model conference proceedings: Volume 5

International Nuclear Information System (INIS)

1988-01-01

These Proceedings of the October 3--7, 1988 DOE Model Conference are a compilation of the papers that were presented in the technical or poster sessions at the conference papers and posters not submitted for publication are not included in the Proceedings. The Table of Contents lists the titles of papers as well as the names of the presenters. These individuals are not, in all cases, the primary authors of the papers published. The actual title pages, appearing later with the papers, show the primary author(s) and all co-authors. The papers in all three volumes of the Proceedings appear as they were originally submitted for publication and have not been edited or changed in any way. Topics discussed in Volume 5 include environmental assessments and program strategies, waste treatment technologies, and regulations and compliance studies

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

Determination of bone mineral volume fraction using impedance analysis and Bruggeman model

Energy Technology Data Exchange (ETDEWEB)

Ciuchi, Ioana Veronica; Olariu, Cristina Stefania, E-mail: oocristina@yahoo.com; Mitoseriu, Liliana, E-mail: lmtsr@uaic.ro

2013-11-20

Highlights: • Mineral volume fraction of a bone sample was determined. • Dielectric properties for bone sample and for the collagen type I were determined by impedance spectroscopy. • Bruggeman effective medium approximation was applied in order to evaluate mineral volume fraction of the sample. • The computed values were compared with ones derived from a histogram test performed on SEM micrographs. -- Abstract: Measurements by impedance spectroscopy and Bruggeman effective medium approximation model were employed in order to determine the mineral volume fraction of dry bone. This approach assumes that two or more phases are present into the composite: the matrix (environment) and the other ones are inclusion phases. A fragment of femur diaphysis dense bone from a young pig was investigated in its dehydrated state. Measuring the dielectric properties of bone and its main components (hydroxyapatite and collagen) and using the Bruggeman approach, the mineral volume filling factor was determined. The computed volume fraction of the mineral volume fraction was confirmed by a histogram test analysis based on the SEM microstructures. In spite of its simplicity, the method provides a good approximation for the bone mineral volume fraction. The method which uses impedance spectroscopy and EMA modeling can be further developed by considering the conductive components of the bone tissue as a non-invasive in situ impedance technique for bone composition evaluation and monitoring.

Determination of bone mineral volume fraction using impedance analysis and Bruggeman model

International Nuclear Information System (INIS)

Ciuchi, Ioana Veronica; Olariu, Cristina Stefania; Mitoseriu, Liliana

2013-01-01

Highlights: • Mineral volume fraction of a bone sample was determined. • Dielectric properties for bone sample and for the collagen type I were determined by impedance spectroscopy. • Bruggeman effective medium approximation was applied in order to evaluate mineral volume fraction of the sample. • The computed values were compared with ones derived from a histogram test performed on SEM micrographs. -- Abstract: Measurements by impedance spectroscopy and Bruggeman effective medium approximation model were employed in order to determine the mineral volume fraction of dry bone. This approach assumes that two or more phases are present into the composite: the matrix (environment) and the other ones are inclusion phases. A fragment of femur diaphysis dense bone from a young pig was investigated in its dehydrated state. Measuring the dielectric properties of bone and its main components (hydroxyapatite and collagen) and using the Bruggeman approach, the mineral volume filling factor was determined. The computed volume fraction of the mineral volume fraction was confirmed by a histogram test analysis based on the SEM microstructures. In spite of its simplicity, the method provides a good approximation for the bone mineral volume fraction. The method which uses impedance spectroscopy and EMA modeling can be further developed by considering the conductive components of the bone tissue as a non-invasive in situ impedance technique for bone composition evaluation and monitoring

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

Precise determination of universal finite volume observables in the Gross-Neveu model

Energy Technology Data Exchange (ETDEWEB)

Korzec, T.

2007-01-26

The Gross-Neveu model is a quantum field theory in two space time dimensions that shares many features with quantum chromo dynamics. In this thesis the continuum model and its discretized versions are reviewed and a finite volume renormalization scheme is introduced and tested. Calculations in the limit of infinitely many fermion flavors as well as perturbative computations are carried out. In extensive Monte-Carlo simulations of the one flavor and the four flavor lattice models with Wilson fermions a set of universal finite volume observables is calculated to a high precision. In the one flavor model which is equivalent to the massless Thirring model the continuum extrapolated Monte-Carlo results are confronted with an exact solution of the model. (orig.)

Precise determination of universal finite volume observables in the Gross-Neveu model

International Nuclear Information System (INIS)

Korzec, T.

2007-01-01

The Gross-Neveu model is a quantum field theory in two space time dimensions that shares many features with quantum chromo dynamics. In this thesis the continuum model and its discretized versions are reviewed and a finite volume renormalization scheme is introduced and tested. Calculations in the limit of infinitely many fermion flavors as well as perturbative computations are carried out. In extensive Monte-Carlo simulations of the one flavor and the four flavor lattice models with Wilson fermions a set of universal finite volume observables is calculated to a high precision. In the one flavor model which is equivalent to the massless Thirring model the continuum extrapolated Monte-Carlo results are confronted with an exact solution of the model. (orig.)

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.

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

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.)

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.

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?

Chemiluminescence development after initiation of Maillard reaction in aqueous solutions of glycine and glucose: nonlinearity of the process and cooperative properties of the reaction system

Science.gov (United States)

Voeikov, Vladimir L.; Naletov, Vladimir I.

1998-06-01

Nonenzymatic glycation of free or peptide bound amino acids (Maillard reaction, MR) plays an important role in aging, diabetic complications and atherosclerosis. MR taking place at high temperatures is accompanied by chemiluminescence (CL). Here kinetics of CL development in MR proceeding in model systems at room temperature has been analyzed for the first time. Brief heating of glycine and D-glucose solutions to t greater than 93 degrees Celsius results in their browning and appearance of fluorescencent properties. Developed In solutions rapidly cooled down to 20 degrees Celsius a wave of CL. It reached maximum intensity around 40 min after the reaction mixture heating and cooling it down. CL intensity elevation was accompanied by certain decoloration of the solution. Appearance of light absorbing substances and development of CL depended critically upon the temperature of preincubation (greater than or equal to 93 degrees Celsius), initial pH (greater than or equal to 11,2), sample volume (greater than or equal to 0.5 ml) and reagents concentrations. Dependence of total counts accumulation on a system volume over the critical volume was non-monotonous. After reaching maximum values CL began to decline, though only small part of glucose and glycin had been consumed. Brief heating of such solutions to the critical temperature resulted in emergence of a new CL wave. This procedure could be repeated in one and the same reaction system for several times. Whole CL kinetic curve best fitted to lognormal distribution. Macrokinetic properties of the process are characteristic of chain reactions with delayed branching. Results imply also, that self-organization occurs in this system, and that the course of the process strongly depends upon boundary conditions and periodic interference in its course.

Maintenance Personnel Performance Simulation (MAPPS) model: description of model content, structure, and sensitivity testing. Volume 2

International Nuclear Information System (INIS)

Siegel, A.I.; Bartter, W.D.; Wolf, J.J.; Knee, H.E.

1984-12-01

This volume of NUREG/CR-3626 presents details of the content, structure, and sensitivity testing of the Maintenance Personnel Performance Simulation (MAPPS) model that was described in summary in volume one of this report. The MAPPS model is a generalized stochastic computer simulation model developed to simulate the performance of maintenance personnel in nuclear power plants. The MAPPS model considers workplace, maintenance technician, motivation, human factors, and task oriented variables to yield predictive information about the effects of these variables on successful maintenance task performance. All major model variables are discussed in detail and their implementation and interactive effects are outlined. The model was examined for disqualifying defects from a number of viewpoints, including sensitivity testing. This examination led to the identification of some minor recalibration efforts which were carried out. These positive results indicate that MAPPS is ready for initial and controlled applications which are in conformity with its purposes

Volume-Targeted Ventilation in the Neonate: Benchmarking Ventilators on an Active Lung Model.

Science.gov (United States)

Krieger, Tobias J; Wald, Martin

2017-03-01

Mechanically ventilated neonates have been observed to receive substantially different ventilation after switching ventilator models, despite identical ventilator settings. This study aims at establishing the range of output variability among 10 neonatal ventilators under various breathing conditions. Relative benchmarking test of 10 neonatal ventilators on an active neonatal lung model. Neonatal ICU. Ten current neonatal ventilators. Ventilators were set identically to flow-triggered, synchronized, volume-targeted, pressure-controlled, continuous mandatory ventilation and connected to a neonatal lung model. The latter was configured to simulate three patients (500, 1,500, and 3,500 g) in three breathing modes each (passive breathing, constant active breathing, and variable active breathing). Averaged across all weight conditions, the included ventilators delivered between 86% and 110% of the target tidal volume in the passive mode, between 88% and 126% during constant active breathing, and between 86% and 120% under variable active breathing. The largest relative deviation occurred during the 500 g constant active condition, where the highest output machine produced 147% of the tidal volume of the lowest output machine. All machines deviate significantly in volume output and ventilation regulation. These differences depend on ventilation type, respiratory force, and patient behavior, preventing the creation of a simple conversion table between ventilator models. Universal neonatal tidal volume targets for mechanical ventilation cannot be transferred from one ventilator to another without considering necessary adjustments.

A hybrid ARIMA and neural network model applied to forecast catch volumes of Selar crumenophthalmus

Science.gov (United States)

Aquino, Ronald L.; Alcantara, Nialle Loui Mar T.; Addawe, Rizavel C.

2017-11-01

The Selar crumenophthalmus with the English name big-eyed scad fish, locally known as matang-baka, is one of the fishes commonly caught along the waters of La Union, Philippines. The study deals with the forecasting of catch volumes of big-eyed scad fish for commercial consumption. The data used are quarterly caught volumes of big-eyed scad fish from 2002 to first quarter of 2017. This actual data is available from the open stat database published by the Philippine Statistics Authority (PSA)whose task is to collect, compiles, analyzes and publish information concerning different aspects of the Philippine setting. Autoregressive Integrated Moving Average (ARIMA) models, Artificial Neural Network (ANN) model and the Hybrid model consisting of ARIMA and ANN were developed to forecast catch volumes of big-eyed scad fish. Statistical errors such as Mean Absolute Errors (MAE) and Root Mean Square Errors (RMSE) were computed and compared to choose the most suitable model for forecasting the catch volume for the next few quarters. A comparison of the results of each model and corresponding statistical errors reveals that the hybrid model, ARIMA-ANN (2,1,2)(6:3:1), is the most suitable model to forecast the catch volumes of the big-eyed scad fish for the next few quarters.

Parametric exergy analysis of a tubular Solid Oxide Fuel Cell (SOFC) stack through finite-volume model

International Nuclear Information System (INIS)

Calise, F.; Ferruzzi, G.; Vanoli, L.

2009-01-01

This paper presents a very detailed local exergy analysis of a tubular Solid Oxide Fuel Cell (SOFC) stack. In particular, a complete parametric analysis has been carried out, in order to assess the effects of the synthesis/design parameters on the local irreversibilities in the components of the stack. A finite-volume axial-symmetric model of the tubular internal reforming Solid Oxide Fuel Cell stack under investigation has been used. The stack consists of: SOFC tubes, tube-in-tube pre-reformer and tube and shell catalytic burner. The model takes into account the effects of heat/mass transfer and chemical/electrochemical reactions. The model allows one to predict the performance of a SOFC stack once a series of design and operative parameters are fixed, but also to investigate the source and localization of inefficiency. To this scope, an exergy analysis was implemented. The SOFC tube, the pre-reformer and the catalytic burner are discretized along their longitudinal axes. Detailed models of the kinetics of the reforming, catalytic combustion and electrochemical reactions are implemented. Pressure drops, convection heat transfer and overvoltages are calculated on the basis of the work previously developed by the authors. The heat transfer model includes the contribution of thermal radiation, so improving the models previously used by the authors. Radiative heat transfer is calculated on the basis of the slice-to-slice configuration factors and corresponding radiosities. On the basis of this thermochemical model, an exergy analysis has been carried out, in order to localize the sources and the magnitude of irreversibilities along the components of the stack. In addition, the main synthesis/design variables were varied in order to assess their effect on the exergy destruction within the component to which the parameter directly refers ('endogenous' contribution) and on the exergy destruction of all remaining components ('exogenous' contribution). Then, this analysis

Recent developments of the quantum chemical cluster approach for modeling enzyme reactions.

Science.gov (United States)

Siegbahn, Per E M; Himo, Fahmi

2009-06-01

The quantum chemical cluster approach for modeling enzyme reactions is reviewed. Recent applications have used cluster models much larger than before which have given new modeling insights. One important and rather surprising feature is the fast convergence with cluster size of the energetics of the reactions. Even for reactions with significant charge separation it has in some cases been possible to obtain full convergence in the sense that dielectric cavity effects from outside the cluster do not contribute to any significant extent. Direct comparisons between quantum mechanics (QM)-only and QM/molecular mechanics (MM) calculations for quite large clusters in a case where the results differ significantly have shown that care has to be taken when using the QM/MM approach where there is strong charge polarization. Insights from the methods used, generally hybrid density functional methods, have also led to possibilities to give reasonable error limits for the results. Examples are finally given from the most extensive study using the cluster model, the one of oxygen formation at the oxygen-evolving complex in photosystem II.

Determination of kinetic parameters of heterogeneous isotopic exchange reaction

International Nuclear Information System (INIS)

Huang, Ting-Chia; Tsai, Fuan-Nan

1977-01-01

A mathematical model has been proposed for a heterogeneous isotopic exchange reaction which involves film diffusion, surface chemical reaction and intraparticle diffusion. The exchange equation to predict the exchange fraction as a function of time for the spherical particles immersed in a solution of finite volume has been derived. The relations between the exchange fraction and dimensionless time are plotted with xi(=ak sub(f)/KD sub(e)), xi 1 (=K 1 a 2 /D sub(e)) and final fractional uptake as parameters. From the values of the kinetic parameters xi and xi 1 , the relative importance of each limiting step is discussed. Experimental results of the isotopic exchange reaction of calcium ion in both system CaCO 3 (s)/Ca 2+ (aq) and system calcium type resin Dowex 50W-X8/Ca 2+ (aq) are coincident with the theoretical equation proposed in this study. (auth.)

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

Continuous protein concentration via free-flow moving reaction boundary electrophoresis.

Science.gov (United States)

Kong, Fanzhi; Zhang, Min; Chen, Jingjing; Fan, Liuyin; Xiao, Hua; Liu, Shaorong; Cao, Chengxi

2017-07-28

In this work, we developed the model and theory of free-flow moving reaction boundary electrophoresis (FFMRB) for continuous protein concentration for the first time. The theoretical results indicated that (i) the moving reaction boundary (MRB) can be quantitatively designed in free-flow electrophoresis (FFE) system; (ii) charge-to-mass ratio (Z/M) analysis could provide guidance for protein concentration optimization; and (iii) the maximum processing capacity could be predicted. To demonstrate the model and theory, three model proteins of hemoglobin (Hb), cytochrome C (Cyt C) and C-phycocyanin (C-PC) were chosen for the experiments. The experimental results verified that (i) stable MRBs with different velocities could be established in FFE apparatus with weak acid/weak base neutralization reaction system; (ii) proteins of Hb, Cyt C and C-PC were well concentrated with FFMRB; and (iii) a maximum processing capacity and recovery ratio of Cyt C enrichment were 126mL/h and 95.5% respectively, and a maximum enrichment factor was achieved 12.6 times for Hb. All of the experiments demonstrated the protein concentration model and theory. In contrast to other methods, the continuous processing ability enables FFMRB to efficiently enrich diluted protein or peptide in large volume solution. Copyright © 2017 Elsevier B.V. All rights reserved.

Chemical reactor modeling multiphase reactive flows

CERN Document Server

Jakobsen, Hugo A

2014-01-01

Chemical Reactor Modeling closes the gap between Chemical Reaction Engineering and Fluid Mechanics.  The second edition consists of two volumes: Volume 1: Fundamentals. Volume 2: Chemical Engineering Applications In volume 1 most of the fundamental theory is presented. A few numerical model simulation application examples are given to elucidate the link between theory and applications. In volume 2 the chemical reactor equipment to be modeled are described. Several engineering models are introduced and discussed. A survey of the frequently used numerical methods, algorithms and schemes is provided. A few practical engineering applications of the modeling tools are presented and discussed. The working principles of several experimental techniques employed in order to get data for model validation are outlined. The monograph is based on lectures regularly taught in the fourth and fifth years graduate courses in transport phenomena and chemical reactor modeling, and in a post graduate course in modern reactor m...

Electroanalytical chemistry. Volume 14

International Nuclear Information System (INIS)

Bard, A.J.

1986-01-01

This volume is part of a series aimed at authoritative reviews of electroanalytical techniques and related areas of investigation. Volume 14 clearly maintains the high standards and proven usefulness of the series. Topics covered include conformation change and isomerization associated with electrode reactions, infrared vibrational spectroscopy of the electrode-solution interface, and precision in linear sweep and cyclic voltametry. A short history of electrochemical techniques which include the term square wave is provided

1988 DOE model conference proceedings: Volume 1

International Nuclear Information System (INIS)

1988-01-01

These Proceedings of the October 3-7, 1988, DOE Model Conference are a compilation of the papers that were presented in the technical or poster sessions at the conference. Papers and posters not submitted for publication are not included in the Proceedings. The Table of Contents lists the titles of papers as well as the names of the presenters. These individuals are not, in all cases, the primary authors of the papers published. The actual title pages, appearing later with the papers, show the primary author(s) and all co-authors. The papers in all three volumes of the Proceedings appear as they were originally submitted for publication and have not been edited or changed in any way. Topics included in Volume 1 are Environmental Data Management, Site characterization technology, Wastewater treatment, Waste management in foreign countries, Transuranic waste management, and Groundwater characterization and treatment

1988 DOE model conference proceedings: Volume 2

International Nuclear Information System (INIS)

1988-01-01

These Proceedings of the October 3 - 7, 1988, DOE Model Conference are a compilation of the papers that were presented in the technical or poster sessions at the conference. Papers and posters not submitted for publication are not included in the proceedings. The Table of Contents lists the titles of papers as well as the names of the presenters. These individuals are not, in all cases, the primary authors of the papers published. The actual title pages, appearing later with the papers, show the primary author(s) and all co-authors. The papers in all three volumes of the Proceedings appear as they were originally submitted for publication and have not been edited or changed in any way. Volume 2 contains information on environmental restoration at federal facilities, waste disposal technology, quality assurance, contingency planning and emergency response, decontamination and decommissioning, environmental restoration, and public involvement in waste management

1988 DOE model conference proceedings: Volume 1

Energy Technology Data Exchange (ETDEWEB)

1988-01-01

These Proceedings of the October 3-7, 1988, DOE Model Conference are a compilation of the papers that were presented in the technical or poster sessions at the conference. Papers and posters not submitted for publication are not included in the Proceedings. The Table of Contents lists the titles of papers as well as the names of the presenters. These individuals are not, in all cases, the primary authors of the papers published. The actual title pages, appearing later with the papers, show the primary author(s) and all co-authors. The papers in all three volumes of the Proceedings appear as they were originally submitted for publication and have not been edited or changed in any way. Topics included in Volume 1 are Environmental Data Management, Site characterization technology, Wastewater treatment, Waste management in foreign countries, Transuranic waste management, and Groundwater characterization and treatment.

Model-based segmentation in orbital volume measurement with cone beam computed tomography and evaluation against current concepts.

Science.gov (United States)

Wagner, Maximilian E H; Gellrich, Nils-Claudius; Friese, Karl-Ingo; Becker, Matthias; Wolter, Franz-Erich; Lichtenstein, Juergen T; Stoetzer, Marcus; Rana, Majeed; Essig, Harald

2016-01-01

Objective determination of the orbital volume is important in the diagnostic process and in evaluating the efficacy of medical and/or surgical treatment of orbital diseases. Tools designed to measure orbital volume with computed tomography (CT) often cannot be used with cone beam CT (CBCT) because of inferior tissue representation, although CBCT has the benefit of greater availability and lower patient radiation exposure. Therefore, a model-based segmentation technique is presented as a new method for measuring orbital volume and compared to alternative techniques. Both eyes from thirty subjects with no known orbital pathology who had undergone CBCT as a part of routine care were evaluated (n = 60 eyes). Orbital volume was measured with manual, atlas-based, and model-based segmentation methods. Volume measurements, volume determination time, and usability were compared between the three methods. Differences in means were tested for statistical significance using two-tailed Student's t tests. Neither atlas-based (26.63 ± 3.15 mm(3)) nor model-based (26.87 ± 2.99 mm(3)) measurements were significantly different from manual volume measurements (26.65 ± 4.0 mm(3)). However, the time required to determine orbital volume was significantly longer for manual measurements (10.24 ± 1.21 min) than for atlas-based (6.96 ± 2.62 min, p < 0.001) or model-based (5.73 ± 1.12 min, p < 0.001) measurements. All three orbital volume measurement methods examined can accurately measure orbital volume, although atlas-based and model-based methods seem to be more user-friendly and less time-consuming. The new model-based technique achieves fully automated segmentation results, whereas all atlas-based segmentations at least required manipulations to the anterior closing. Additionally, model-based segmentation can provide reliable orbital volume measurements when CT image quality is poor.

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.

Glass Transition Temperature of Saccharide Aqueous Solutions Estimated with the Free Volume/Percolation Model.

Science.gov (United States)

Constantin, Julian Gelman; Schneider, Matthias; Corti, Horacio R

2016-06-09

The glass transition temperature of trehalose, sucrose, glucose, and fructose aqueous solutions has been predicted as a function of the water content by using the free volume/percolation model (FVPM). This model only requires the molar volume of water in the liquid and supercooled regimes, the molar volumes of the hypothetical pure liquid sugars at temperatures below their pure glass transition temperatures, and the molar volumes of the mixtures at the glass transition temperature. The model is simplified by assuming that the excess thermal expansion coefficient is negligible for saccharide-water mixtures, and this ideal FVPM becomes identical to the Gordon-Taylor model. It was found that the behavior of the water molar volume in trehalose-water mixtures at low temperatures can be obtained by assuming that the FVPM holds for this mixture. The temperature dependence of the water molar volume in the supercooled region of interest seems to be compatible with the recent hypothesis on the existence of two structure of liquid water, being the high density liquid water the state of water in the sugar solutions. The idealized FVPM describes the measured glass transition temperature of sucrose, glucose, and fructose aqueous solutions, with much better accuracy than both the Gordon-Taylor model based on an empirical kGT constant dependent on the saccharide glass transition temperature and the Couchman-Karasz model using experimental heat capacity changes of the components at the glass transition temperature. Thus, FVPM seems to be an excellent tool to predict the glass transition temperature of other aqueous saccharides and polyols solutions by resorting to volumetric information easily available.

The factor that determines photo-induced crystalline-state reaction

International Nuclear Information System (INIS)

Takenaka, Y.

1995-01-01

The photo-induced crystalline-state reaction of cobaloxime complexes were investigated by X-ray diffraction method. The reactivity or the reaction rate is dependent only on the volume of the reaction cavity. The hydrogen bond formation of the reactive group and the difference of the base ligand have no effect. (author)

Elements from chlorine to calcium nuclear reactions

CERN Document Server

Kunz, Wunibald

1968-01-01

Nuclear Tables: Part II Nuclear Reactions, Volume 3: The Elements from Chlorine to Calcium contains tabulations of the nuclear reaction values of elements chlorine, argon, potassium, and calcium. These tabulations provide the calculated Q-values of the elements and their isotopes. This book will be of value to general chemistry researchers.

Temporal validation for landsat-based volume estimation model

Science.gov (United States)

Renaldo J. Arroyo; Emily B. Schultz; Thomas G. Matney; David L. Evans; Zhaofei Fan

2015-01-01

Satellite imagery can potentially reduce the costs and time associated with ground-based forest inventories; however, for satellite imagery to provide reliable forest inventory data, it must produce consistent results from one time period to the next. The objective of this study was to temporally validate a Landsat-based volume estimation model in a four county study...

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)

A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions.

Science.gov (United States)

Brack, Paul; Dann, Sandie; Wijayantha, K G Upul; Adcock, Paul; Foster, Simon

2016-08-17

There is a growing research interest in the development of portable systems which can deliver hydrogen on-demand to proton exchange membrane (PEM) hydrogen fuel cells. Researchers seeking to develop such systems require a method of measuring the generated hydrogen. Herein, we describe a simple, low-cost, and robust method to measure the hydrogen generated from the reaction of solids with aqueous solutions. The reactions are conducted in a conventional one-necked round-bottomed flask placed in a temperature controlled water bath. The hydrogen generated from the reaction in the flask is channeled through tubing into a water-filled inverted measuring cylinder. The water displaced from the measuring cylinder by the incoming gas is diverted into a beaker on a balance. The balance is connected to a computer, and the change in the mass reading of the balance over time is recorded using data collection and spreadsheet software programs. The data can then be approximately corrected for water vapor using the method described herein, and parameters such as the total hydrogen yield, the hydrogen generation rate, and the induction period can also be deduced. The size of the measuring cylinder and the resolution of the balance can be changed to adapt the setup to different hydrogen volumes and flow rates.

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

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.

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

METHODOLOGY OF THE DRUGS MARKET VOLUME MODELING ON THE EXAMPLE OF HEMOPHILIA A

Directory of Open Access Journals (Sweden)

N. B. Molchanova

2015-01-01

Full Text Available Hemophilia A is a serious genetic disease, which may lead to disability of a patient even in early ages without a required therapy. The only one therapeutic approach is a replacement therapy with drugs of bloodcoagulation factor VIII (FVIII. The modeling of coagulation drugs market volume will allow evaluation of the level of patients’ provision with a necessary therapy. Modeling of a “perfect” market of drugs and its comparison with the real one was the purpose of the study. During the modeling of market volume we have used the data about the number of hamophilia A patients on the basis of the federal registry, Russian and international morbidity indices, and the data of a real practice about average consumption of drugs of bloodcoagulation factors and data about the drugs prescription according to the standards and protocols of assistance rendering. According to the standards of care delivery, average annual volume of FVIII drugs consumption amounted to 406 325 244 IU for children and 964 578 678 IU for adults, i.e. an average volume of a “perfect” market is equal to 1 370 903 922 IU for all patients. The market volume is 1.8 times bigger than a real volume of FVIII drugs which, according to the data of IMS marketing agency, amounted to 765 000 000 IU in 2013. The modeling conducted has shown that despite a relatively high patients’ coverage there is a potential for almost double growth.

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.

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

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

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.

Uncertainty modelling and analysis of volume calculations based on a regular grid digital elevation model (DEM)

Science.gov (United States)

Li, Chang; Wang, Qing; Shi, Wenzhong; Zhao, Sisi

2018-05-01

The accuracy of earthwork calculations that compute terrain volume is critical to digital terrain analysis (DTA). The uncertainties in volume calculations (VCs) based on a DEM are primarily related to three factors: 1) model error (ME), which is caused by an adopted algorithm for a VC model, 2) discrete error (DE), which is usually caused by DEM resolution and terrain complexity, and 3) propagation error (PE), which is caused by the variables' error. Based on these factors, the uncertainty modelling and analysis of VCs based on a regular grid DEM are investigated in this paper. Especially, how to quantify the uncertainty of VCs is proposed by a confidence interval based on truncation error (TE). In the experiments, the trapezoidal double rule (TDR) and Simpson's double rule (SDR) were used to calculate volume, where the TE is the major ME, and six simulated regular grid DEMs with different terrain complexity and resolution (i.e. DE) were generated by a Gauss synthetic surface to easily obtain the theoretical true value and eliminate the interference of data errors. For PE, Monte-Carlo simulation techniques and spatial autocorrelation were used to represent DEM uncertainty. This study can enrich uncertainty modelling and analysis-related theories of geographic information science.

Hybrid approaches for multiple-species stochastic reaction-diffusion models

Science.gov (United States)

Spill, Fabian; Guerrero, Pilar; Alarcon, Tomas; Maini, Philip K.; Byrne, Helen

2015-10-01

Reaction-diffusion models are used to describe systems in fields as diverse as physics, chemistry, ecology and biology. The fundamental quantities in such models are individual entities such as atoms and molecules, bacteria, cells or animals, which move and/or react in a stochastic manner. If the number of entities is large, accounting for each individual is inefficient, and often partial differential equation (PDE) models are used in which the stochastic behaviour of individuals is replaced by a description of the averaged, or mean behaviour of the system. In some situations the number of individuals is large in certain regions and small in others. In such cases, a stochastic model may be inefficient in one region, and a PDE model inaccurate in another. To overcome this problem, we develop a scheme which couples a stochastic reaction-diffusion system in one part of the domain with its mean field analogue, i.e. a discretised PDE model, in the other part of the domain. The interface in between the two domains occupies exactly one lattice site and is chosen such that the mean field description is still accurate there. In this way errors due to the flux between the domains are small. Our scheme can account for multiple dynamic interfaces separating multiple stochastic and deterministic domains, and the coupling between the domains conserves the total number of particles. The method preserves stochastic features such as extinction not observable in the mean field description, and is significantly faster to simulate on a computer than the pure stochastic model.

Hybrid approaches for multiple-species stochastic reaction-diffusion models.

KAUST Repository

Spill, Fabian; Guerrero, Pilar; Alarcon, Tomas; Maini, Philip K; Byrne, Helen

2015-01-01

Reaction-diffusion models are used to describe systems in fields as diverse as physics, chemistry, ecology and biology. The fundamental quantities in such models are individual entities such as atoms and molecules, bacteria, cells or animals, which move and/or react in a stochastic manner. If the number of entities is large, accounting for each individual is inefficient, and often partial differential equation (PDE) models are used in which the stochastic behaviour of individuals is replaced by a description of the averaged, or mean behaviour of the system. In some situations the number of individuals is large in certain regions and small in others. In such cases, a stochastic model may be inefficient in one region, and a PDE model inaccurate in another. To overcome this problem, we develop a scheme which couples a stochastic reaction-diffusion system in one part of the domain with its mean field analogue, i.e. a discretised PDE model, in the other part of the domain. The interface in between the two domains occupies exactly one lattice site and is chosen such that the mean field description is still accurate there. In this way errors due to the flux between the domains are small. Our scheme can account for multiple dynamic interfaces separating multiple stochastic and deterministic domains, and the coupling between the domains conserves the total number of particles. The method preserves stochastic features such as extinction not observable in the mean field description, and is significantly faster to simulate on a computer than the pure stochastic model.

Hybrid approaches for multiple-species stochastic reaction-diffusion models.

KAUST Repository

Spill, Fabian

2015-10-01

Reaction-diffusion models are used to describe systems in fields as diverse as physics, chemistry, ecology and biology. The fundamental quantities in such models are individual entities such as atoms and molecules, bacteria, cells or animals, which move and/or react in a stochastic manner. If the number of entities is large, accounting for each individual is inefficient, and often partial differential equation (PDE) models are used in which the stochastic behaviour of individuals is replaced by a description of the averaged, or mean behaviour of the system. In some situations the number of individuals is large in certain regions and small in others. In such cases, a stochastic model may be inefficient in one region, and a PDE model inaccurate in another. To overcome this problem, we develop a scheme which couples a stochastic reaction-diffusion system in one part of the domain with its mean field analogue, i.e. a discretised PDE model, in the other part of the domain. The interface in between the two domains occupies exactly one lattice site and is chosen such that the mean field description is still accurate there. In this way errors due to the flux between the domains are small. Our scheme can account for multiple dynamic interfaces separating multiple stochastic and deterministic domains, and the coupling between the domains conserves the total number of particles. The method preserves stochastic features such as extinction not observable in the mean field description, and is significantly faster to simulate on a computer than the pure stochastic model.

Alternative free volume models and positron cages for the characterisation of nanoporosity in materials

International Nuclear Information System (INIS)

Felix, M.V.; Morones, R.; Castano, V.M.

2004-01-01

Three semi-empirical positron stationary Quantum Models were developed for the study of nanoporosity in a wide range of solid porous materials. The cubic, conic and cylindrical well potentials were considered and their geometric parameters related to the Positron Annihilation LifeTime (PALT) measurements. If a conic or a cubic symmetry is assumed, a resonance lifetime phenomenon was found, which enables proposal of a technique to catch positrons in free volume sites. In the cylindrical case, an alternative method to determine free volume sizes in materials was developed. The free volume equations of these new models were then compared to the well-known and widely utilised Spherical Free Volume Model (SFVM) and remarkable differences were found. A strong variation of the free volume size-positron lifetime relation with the geometry involved was observed and a remarkable dependence of the electron layer thickness parameter ΔR with the hole-shape under study and with the nature of the material considered. The mathematical functions appearing in the conic and cylindrical cases are the superposition of Bessel functions of the first kind and trigonometric functions in the cubic case. Generalised free volume diagrams were constructed and a brief geometrical scheme of the diverse cases considered was obtained. (author)

ATHENA code manual. Volume 1. Code structure, system models, and solution methods

International Nuclear Information System (INIS)

Carlson, K.E.; Roth, P.A.; Ransom, V.H.

1986-09-01

The ATHENA (Advanced Thermal Hydraulic Energy Network Analyzer) code has been developed to perform transient simulation of the thermal hydraulic systems which may be found in fusion reactors, space reactors, and other advanced systems. A generic modeling approach is utilized which permits as much of a particular system to be modeled as necessary. Control system and secondary system components are included to permit modeling of a complete facility. Several working fluids are available to be used in one or more interacting loops. Different loops may have different fluids with thermal connections between loops. The modeling theory and associated numerical schemes are documented in Volume I in order to acquaint the user with the modeling base and thus aid effective use of the code. The second volume contains detailed instructions for input data preparation

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)

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

Two-stage Lagrangian modeling of ignition processes in ignition quality tester and constant volume combustion chambers

KAUST Repository

Alfazazi, Adamu

2016-08-10

The ignition characteristics of isooctane and n-heptane in an ignition quality tester (IQT) were simulated using a two-stage Lagrangian (TSL) model, which is a zero-dimensional (0-D) reactor network method. The TSL model was also used to simulate the ignition delay of n-dodecane and n-heptane in a constant volume combustion chamber (CVCC), which is archived in the engine combustion network (ECN) library (http://www.ca.sandia.gov/ecn). A detailed chemical kinetic model for gasoline surrogates from the Lawrence Livermore National Laboratory (LLNL) was utilized for the simulation of n-heptane and isooctane. Additional simulations were performed using an optimized gasoline surrogate mechanism from RWTH Aachen University. Validations of the simulated data were also performed with experimental results from an IQT at KAUST. For simulation of n-dodecane in the CVCC, two n-dodecane kinetic models from the literature were utilized. The primary aim of this study is to test the ability of TSL to replicate ignition timings in the IQT and the CVCC. The agreement between the model and the experiment is acceptable except for isooctane in the IQT and n-heptane and n-dodecane in the CVCC. The ability of the simulations to replicate observable trends in ignition delay times with regard to changes in ambient temperature and pressure allows the model to provide insights into the reactions contributing towards ignition. Thus, the TSL model was further employed to investigate the physical and chemical processes responsible for controlling the overall ignition under various conditions. The effects of exothermicity, ambient pressure, and ambient oxygen concentration on first stage ignition were also studied. Increasing ambient pressure and oxygen concentration was found to shorten the overall ignition delay time, but does not affect the timing of the first stage ignition. Additionally, the temperature at the end of the first stage ignition was found to increase at higher ambient pressure

Multi-scale modeling of diffusion-controlled reactions in polymers: renormalisation of reactivity parameters.

Science.gov (United States)

Everaers, Ralf; Rosa, Angelo

2012-01-07

The quantitative description of polymeric systems requires hierarchical modeling schemes, which bridge the gap between the atomic scale, relevant to chemical or biomolecular reactions, and the macromolecular scale, where the longest relaxation modes occur. Here, we use the formalism for diffusion-controlled reactions in polymers developed by Wilemski, Fixman, and Doi to discuss the renormalisation of the reactivity parameters in polymer models with varying spatial resolution. In particular, we show that the adjustments are independent of chain length. As a consequence, it is possible to match reactions times between descriptions with different resolution for relatively short reference chains and to use the coarse-grained model to make quantitative predictions for longer chains. We illustrate our results by a detailed discussion of the classical problem of chain cyclization in the Rouse model, which offers the simplest example of a multi-scale descriptions, if we consider differently discretized Rouse models for the same physical system. Moreover, we are able to explore different combinations of compact and non-compact diffusion in the local and large-scale dynamics by varying the embedding dimension.

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

Reaction-rate formula in out of equilibrium quantum field theory

OpenAIRE

Niegawa, A.; Okano, K.; Ozaki, H.

1999-01-01

A complete derivation, from first principles, of the reaction-rate formula for a generic reaction taking place in an out of equilibrium quantum-field system is given. It is shown that the formula involves no finite-volume correction. Each term of the reaction-rate formula represents a set of physical processes that contribute to the reaction under consideration.

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...

Joint ICTP-IAEA advanced workshop on model codes for spallation reactions

International Nuclear Information System (INIS)

Filges, D.; Leray, S.; Yariv, Y.; Mengoni, A.; Stanculescu, A.; Mank, G.

2008-08-01

The International Atomic Energy Agency (IAEA) and the Abdus Salam International Centre for Theoretical Physics (ICTP) organised an expert meeting at the ICTP from 4 to 8 February 2008 to discuss model codes for spallation reactions. These nuclear reactions play an important role in a wide domain of applications ranging from neutron sources for condensed matter and material studies, transmutation of nuclear waste and rare isotope production to astrophysics, simulation of detector set-ups in nuclear and particle physics experiments, and radiation protection near accelerators or in space. The simulation tools developed for these domains use nuclear model codes to compute the production yields and characteristics of all the particles and nuclei generated in these reactions. These codes are generally Monte-Carlo implementations of Intra-Nuclear Cascade (INC) or Quantum Molecular Dynamics (QMD) models, followed by de-excitation (principally evaporation/fission) models. Experts have discussed in depth the physics contained within the different models in order to understand their strengths and weaknesses. Such codes need to be validated against experimental data in order to determine their accuracy and reliability with respect to all forms of application. Agreement was reached during the course of the workshop to organise an international benchmark of the different models developed by different groups around the world. The specifications of the benchmark, including the set of selected experimental data to be compared to the models, were also defined during the workshop. The benchmark will be organised under the auspices of the IAEA in 2008, and the first results will be discussed at the next Accelerator Applications Conference (AccApp'09) to be held in Vienna in May 2009. (author)

Review of models used for determining consequences of UF6 release: Development of model evaluation criteria. Volume 1

International Nuclear Information System (INIS)

Nair, S.K.; Chambers, D.B.; Park, S.H.; Hoffman, F.O.

1997-11-01

The objective of this study is to examine the usefulness and effectiveness of currently existing models that simulate the release of uranium hexafluoride from UF 6 -handling facilities, subsequent reactions of UF 6 with atmospheric moisture, and the dispersion of UF 6 and reaction products in the atmosphere. The study evaluates screening-level and detailed public-domain models that were specifically developed for UF 6 and models that were originally developed for the treatment of dense gases but are applicable to UF 6 release, reaction, and dispersion. The model evaluation process is divided into three specific tasks: model-component evaluation; applicability evaluation; and user interface and quality assurance and quality control (QA/QC) evaluation. Within the model-component evaluation process, a model's treatment of source term, thermodynamics, and atmospheric dispersion are considered and model predictions are compared with actual observations. Within the applicability evaluation process, a model's applicability to Integrated Safety Analysis, Emergency Response Planning, and Post-Accident Analysis, and to site-specific considerations are assessed. Finally, within the user interface and QA/QC evaluation process, a model's user-friendliness, presence and clarity of documentation, ease of use, etc. are assessed, along with its handling of QA/QC. This document presents the complete methodology used in the evaluation process

Microfabricated sleeve devices for chemical reactions

Science.gov (United States)

Northrup, M. Allen

2003-01-01

A silicon-based sleeve type chemical reaction chamber that combines heaters, such as doped polysilicon for heating, and bulk silicon for convection cooling. The reaction chamber combines a critical ratio of silicon and non-silicon based materials to provide the thermal properties desired. For example, the chamber may combine a critical ratio of silicon and silicon nitride to the volume of material to be heated (e.g., a liquid) in order to provide uniform heating, yet low power requirements. The reaction chamber will also allow the introduction of a secondary tube (e.g., plastic) into the reaction sleeve that contains the reaction mixture thereby alleviating any potential materials incompatibility issues. The reaction chamber may be utilized in any chemical reaction system for synthesis or processing of organic, inorganic, or biochemical reactions, such as the polymerase chain reaction (PCR) and/or other DNA reactions, such as the ligase chain reaction, which are examples of a synthetic, thermal-cycling-based reaction. The reaction chamber may also be used in synthesis instruments, particularly those for DNA amplification and synthesis.

Advanced oxidation processes: overall models

Energy Technology Data Exchange (ETDEWEB)

Rodriguez, M. [Univ. de los Andes, Escuela Basica de Ingenieria, La Hechicera, Merida (Venezuela); Curco, D.; Addardak, A.; Gimenez, J.; Esplugas, S. [Dept. de Ingenieria Quimica. Univ. de Barcelona, Barcelona (Spain)

2003-07-01

Modelling AOPs implies to consider all the steps included in the process, that means, mass transfer, kinetic (reaction) and luminic steps. In this way, recent works develop models which relate the global reaction rate to catalyst concentration and radiation absorption. However, the application of such models requires to know what is the controlling step for the overall process. In this paper, a simple method is explained which allows to determine the controlling step. Thus, it is assumed that reactor is divided in two hypothetical zones (dark and illuminated), and according to the experimental results, obtained by varying only the reaction volume, it can be decided if reaction occurs only in the illuminated zone or in the all reactor, including dark zone. The photocatalytic degradation of phenol, by using titania degussa P-25 as catalyst, is studied as reaction model. The preliminary results obtained are presented here, showing that it seems that, in this case, reaction only occurs in the illuminated zone of photoreactor. A model is developed to explain this behaviour. (orig.)

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.

Sensitivity Analysis of Wavelet Neural Network Model for Short-Term Traffic Volume Prediction

Directory of Open Access Journals (Sweden)

Jinxing Shen

2013-01-01

Full Text Available In order to achieve a more accurate and robust traffic volume prediction model, the sensitivity of wavelet neural network model (WNNM is analyzed in this study. Based on real loop detector data which is provided by traffic police detachment of Maanshan, WNNM is discussed with different numbers of input neurons, different number of hidden neurons, and traffic volume for different time intervals. The test results show that the performance of WNNM depends heavily on network parameters and time interval of traffic volume. In addition, the WNNM with 4 input neurons and 6 hidden neurons is the optimal predictor with more accuracy, stability, and adaptability. At the same time, a much better prediction record will be achieved with the time interval of traffic volume are 15 minutes. In addition, the optimized WNNM is compared with the widely used back-propagation neural network (BPNN. The comparison results indicated that WNNM produce much lower values of MAE, MAPE, and VAPE than BPNN, which proves that WNNM performs better on short-term traffic volume prediction.

Real-time bladder volume monitoring by the application of a new implantable bladder volume sensor for a small animal model

Directory of Open Access Journals (Sweden)

Dong Sup Lee

2011-04-01

Full Text Available Although real-time monitoring of bladder volume together with intravesical pressure can provide more information for understanding the functional changes of the urinary bladder, it still entails difficulties in the accurate prediction of real-time bladder volume in urodynamic studies with small animal models. We studied a new implantable bladder volume monitoring device with eight rats. During cystometry, microelectrodes prepared by the microelectromechanical systems process were placed symmetrically on both lateral walls of the bladder, and the expanded bladder volume was calculated. Immunohistological study was done after 1 week and after 4 weeks to evaluate the biocompatibility of the microelectrode. From the point that infused saline volume into the bladder was higher than 0.6 mL, estimated bladder volume was statistically correlated with the volume of saline injected (p<0.01. Additionally, the microelectromechanical system microelectrodes used in this study showed reliable biocompatibility. Therefore, the device can be used to evaluate changes in bladder volume in studies with small animals, and it may help to provide more information about functional changes in the bladder in laboratory studies. Furthermore, owing to its biocompatibility, the device could be chronically implanted in conscious ambulating animals, thus allowing a novel longitudinal study to be performed for a specific purpose.

MELSAR: a mesoscale air quality model for complex terrain. Volume 2. Appendices

Energy Technology Data Exchange (ETDEWEB)

Allwine, K.J.; Whiteman, C.D.

1985-04-01

This final report is submitted as part of the Green River Ambient Model Assessment (GRAMA) project conducted at the US Department of Energy's Pacific Northwest Laboratory for the US Environmental Protection Agency. The GRAMA Program has, as its ultimate goal, the development of validated air quality models that can be applied to the complex terrain of the Green River Formation of western Colorado, eastern Utah and southern Wyoming. The Green River Formation is a geologic formation containing large reserves of oil shale, coal, and other natural resources. Development of these resources may lead to a degradation of the air quality of the region. Air quality models are needed immediately for planning and regulatory purposes to assess the magnitude of these regional impacts. This report documents one of the models being developed for this purpose within GRAMA - specifically a model to predict short averaging time (less than or equal to 24 h) pollutant concentrations resulting from the mesoscale transport of pollutant releases from multiple sources. MELSAR has not undergone any rigorous operational testing, sensitivity analyses, or validation studies. Testing and evaluation of the model are needed to gain a measure of confidence in the model's performance. This report consists of two volumes. This volume contains the Appendices, which include listings of the FORTRAN code and Volume 1 contains the model overview, technical description, and user's guide. 13 figs., 10 tabs.

Resonances and fusion in heavy ion reactions: new models and developments

International Nuclear Information System (INIS)

Cindro, N.

1982-01-01

Several aspects of the problem of the resonant behaviour of heavy-ion induced reactions are discussed. First, the problem is set in its relation to fundamental nuclear physics and our understanding of nuclear structure. It is suggested that, if the resonant behaviour of heavy-ion reactions is indeed due to the presence of particular configurations in the composite systems, these configurations must have a very specific nature which prevents their mixing with the adjacent states or else other conditons (e.g. low level density) should be met. Further on, the problem of resonant behaviour observed in back-angle elastic scattering and in forward-angle reaction data is discussed. Collisions between heavy ions leading to the composite systems 36 Ar and 40 Ca are used to discuss the apparent lack of correlation between these two sets of data. A way to understand it, based on the fragmentation of broad resonances, is suggested. In the third part the relation between structure in the fusion cross section excitation functions and that in reaction channel cross sections is discussed. Finally, in the fourth part, the orbiting-cluster model of heavy-ion resonances is briefly described and its predictions discussed. Based on this model a list is given of colliding heavy-ion systems where resonances are expected. (author)

Unified path integral approach to theories of diffusion-influenced reactions

Science.gov (United States)

Prüstel, Thorsten; Meier-Schellersheim, Martin

2017-08-01

Building on mathematical similarities between quantum mechanics and theories of diffusion-influenced reactions, we develop a general approach for computational modeling of diffusion-influenced reactions that is capable of capturing not only the classical Smoluchowski picture but also alternative theories, as is here exemplified by a volume reactivity model. In particular, we prove the path decomposition expansion of various Green's functions describing the irreversible and reversible reaction of an isolated pair of molecules. To this end, we exploit a connection between boundary value and interaction potential problems with δ - and δ'-function perturbation. We employ a known path-integral-based summation of a perturbation series to derive a number of exact identities relating propagators and survival probabilities satisfying different boundary conditions in a unified and systematic manner. Furthermore, we show how the path decomposition expansion represents the propagator as a product of three factors in the Laplace domain that correspond to quantities figuring prominently in stochastic spatially resolved simulation algorithms. This analysis will thus be useful for the interpretation of current and the design of future algorithms. Finally, we discuss the relation between the general approach and the theory of Brownian functionals and calculate the mean residence time for the case of irreversible and reversible reactions.

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

Science.gov (United States)

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

2018-03-01

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

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

Science.gov (United States)

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

2018-06-01

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

Model for the radionuclide measurement of ascitic fluid volumes

International Nuclear Information System (INIS)

Kaplan, W.D.; Davis, M.A.; Uren, R.F.; Wisotsky, T.; LaTegola, M.

1978-01-01

Technetium-99m phytate colloids formed in vitro and in vivo were examined as radioindicators for estimation of the volume of third-space fluid in an ovarian ascites model using C3HeB/FeJ mice. In double-label experiments, the accuracy of the colloids for dilution analysis was found to be equal or superior to that of I-125 HSA. Sampling times 3 to 5 min after intraperitoneal administration were found to produce the best volume estimates. Four needle-stopcock assemblies inserted sequentially into the quadrants of the peritoneal cavity were used for administration and sampling of the radioindicators. The stopcocks could be closed to prevent leakage of ascitic fluid during the procedure. In contrast to radiolabeled albumin, Tc-99m phytate colloids have clinical use for simultaneous imaging of radiotracer migration to assess potential occlusion of diaphragmatic lymphatics by neoplastic cells, and for dilution analysis to estimate volume of ascitic fluid

Modeling of Cementitious Representative Volume Element with Additives

Science.gov (United States)

Shahzamanian, M. M.; Basirun, W. J.

CEMHYD3D has been employed to simulate the representative volume element (RVE) of cementitious systems (Type I cement) containing fly ash (Class F) through a voxel-based finite element analysis (FEA) approach. Three-dimensional microstructures composed of voxels are generated for a heterogeneous cementitious material consisting of various constituent phases. The primary focus is to simulate a cementitious RVE containing fly ash and to present the homogenized macromechanical properties obtained from its analysis. Simple kinematic uniform boundary conditions as well as periodic boundary conditions were imposed on the RVE to obtain the principal and shear moduli. Our current work considers the effect of fly ash percentage on the elastic properties based on the mass and volume replacements. RVEs with lengths of 50, 100 and 200μm at different degrees of hydration are generated, and the elastic properties are modeled and simulated. In general, the elastic properties of a cementitious RVE with fly ash replacement for cement based on mass and volume differ from each other. Moreover, the finite element (FE) mesh density effect is studied. Results indicate that mechanical properties decrease with increasing mesh density.

Mechanistic Fluid Transport Model to Estimate Gastrointestinal Fluid Volume and Its Dynamic Change Over Time.

Science.gov (United States)

Yu, Alex; Jackson, Trachette; Tsume, Yasuhiro; Koenigsknecht, Mark; Wysocki, Jeffrey; Marciani, Luca; Amidon, Gordon L; Frances, Ann; Baker, Jason R; Hasler, William; Wen, Bo; Pai, Amit; Sun, Duxin

2017-11-01

Gastrointestinal (GI) fluid volume and its dynamic change are integral to study drug disintegration, dissolution, transit, and absorption. However, key questions regarding the local volume and its absorption, secretion, and transit remain unanswered. The dynamic fluid compartment absorption and transit (DFCAT) model is proposed to estimate in vivo GI volume and GI fluid transport based on magnetic resonance imaging (MRI) quantified fluid volume. The model was validated using GI local concentration of phenol red in human GI tract, which was directly measured by human GI intubation study after oral dosing of non-absorbable phenol red. The measured local GI concentration of phenol red ranged from 0.05 to 168 μg/mL (stomach), to 563 μg/mL (duodenum), to 202 μg/mL (proximal jejunum), and to 478 μg/mL (distal jejunum). The DFCAT model characterized observed MRI fluid volume and its dynamic changes from 275 to 46.5 mL in stomach (from 0 to 30 min) with mucus layer volume of 40 mL. The volumes of the 30 small intestine compartments were characterized by a max of 14.98 mL to a min of 0.26 mL (0-120 min) and a mucus layer volume of 5 mL per compartment. Regional fluid volumes over 0 to 120 min ranged from 5.6 to 20.38 mL in the proximal small intestine, 36.4 to 44.08 mL in distal small intestine, and from 42 to 64.46 mL in total small intestine. The DFCAT model can be applied to predict drug dissolution and absorption in the human GI tract with future improvements.

Ozone production in the reaction of T2 and O2 gas: A comparison of experimental results and model predictions

International Nuclear Information System (INIS)

Failor, R.A.; Souers, P.C.; Magnotta, F.

1992-01-01

Ozone, predicted to be an important intermediate species in T 2 oxidation, was monitored in situ by UV absorption spectroscopy for 0.01-1.0 mol % T 2 in O 2 (1 atm, 298 K). These are the first measurements of a tritium oxidation reaction intermediate. The experimental results were compared with the predictions of the author's comprehensive model of tritium oxidation. The experimentally determined temporal variation in ozone concentration is qualitatively reproduced by the model. As predicted, the measured initial rate of ozone production varied linearly with the initial T 2 concentration ([T 2 ] o ), but with a value one-third of that predicted. The steady-state ozone concentration ([O 3 ] ss ) a factor of 4 larger than predicted for a 1.0% T 2 -O 2 mixture. Addition of H 2 to the T 2 O 2 mixture, to differentiate between the radiolytic and chemical behavior of the tritium, produced a decrease in [O 3 ] ss which was larger than predicted. Changing the reaction cell surface-to-volume ratio showed indications of minor surface removal of ozone. No reasonable variation in model input parameters brought both the predicted initial ozone production rates and steady-state concentrations of ozone into agreement with the experimental results. Though qualitative agreement was achieved, further studies, with emphasis on surface effects, are necessary to explain quantitative differences and gain a greater understanding of the oxidation mechanism. 27 refs., 11 figs., 4 tabs

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.

Conversion of a Surface Model of a Structure of Interest into a Volume Model for Medical Image Retrieval

Directory of Open Access Journals (Sweden)

Sarmad ISTEPHAN

2015-06-01

Full Text Available Volumetric medical image datasets contain vital information for noninvasive diagnosis, treatment planning and prognosis. However, direct and unlimited query of such datasets is hindered due to the unstructured nature of the imaging data. This study is a step towards the unlimited query of medical image datasets by focusing on specific Structures of Interest (SOI. A requirement in achieving this objective is having both the surface and volume models of the SOI. However, typically, only the surface model is available. Therefore, this study focuses on creating a fast method to convert a surface model to a volume model. Three methods (1D, 2D and 3D are proposed and evaluated using simulated and real data of Deep Perisylvian Area (DPSA within the human brain. The 1D method takes 80 msec for DPSA model; about 4 times faster than 2D method and 7.4 fold faster than 3D method, with over 97% accuracy. The proposed 1D method is feasible for surface to volume conversion in computer aided diagnosis, treatment planning and prognosis systems containing large amounts of unstructured medical images.

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)

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.

Predicting oropharyngeal tumor volume throughout the course of radiation therapy from pretreatment computed tomography data using general linear models.

Science.gov (United States)

Yock, Adam D; Rao, Arvind; Dong, Lei; Beadle, Beth M; Garden, Adam S; Kudchadker, Rajat J; Court, Laurence E

2014-05-01

The purpose of this work was to develop and evaluate the accuracy of several predictive models of variation in tumor volume throughout the course of radiation therapy. Nineteen patients with oropharyngeal cancers were imaged daily with CT-on-rails for image-guided alignment per an institutional protocol. The daily volumes of 35 tumors in these 19 patients were determined and used to generate (1) a linear model in which tumor volume changed at a constant rate, (2) a general linear model that utilized the power fit relationship between the daily and initial tumor volumes, and (3) a functional general linear model that identified and exploited the primary modes of variation between time series describing the changing tumor volumes. Primary and nodal tumor volumes were examined separately. The accuracy of these models in predicting daily tumor volumes were compared with those of static and linear reference models using leave-one-out cross-validation. In predicting the daily volume of primary tumors, the general linear model and the functional general linear model were more accurate than the static reference model by 9.9% (range: -11.6%-23.8%) and 14.6% (range: -7.3%-27.5%), respectively, and were more accurate than the linear reference model by 14.2% (range: -6.8%-40.3%) and 13.1% (range: -1.5%-52.5%), respectively. In predicting the daily volume of nodal tumors, only the 14.4% (range: -11.1%-20.5%) improvement in accuracy of the functional general linear model compared to the static reference model was statistically significant. A general linear model and a functional general linear model trained on data from a small population of patients can predict the primary tumor volume throughout the course of radiation therapy with greater accuracy than standard reference models. These more accurate models may increase the prognostic value of information about the tumor garnered from pretreatment computed tomography images and facilitate improved treatment management.

Predicting oropharyngeal tumor volume throughout the course of radiation therapy from pretreatment computed tomography data using general linear models

International Nuclear Information System (INIS)

Yock, Adam D.; Kudchadker, Rajat J.; Rao, Arvind; Dong, Lei; Beadle, Beth M.; Garden, Adam S.; Court, Laurence E.

2014-01-01

Purpose: The purpose of this work was to develop and evaluate the accuracy of several predictive models of variation in tumor volume throughout the course of radiation therapy. Methods: Nineteen patients with oropharyngeal cancers were imaged daily with CT-on-rails for image-guided alignment per an institutional protocol. The daily volumes of 35 tumors in these 19 patients were determined and used to generate (1) a linear model in which tumor volume changed at a constant rate, (2) a general linear model that utilized the power fit relationship between the daily and initial tumor volumes, and (3) a functional general linear model that identified and exploited the primary modes of variation between time series describing the changing tumor volumes. Primary and nodal tumor volumes were examined separately. The accuracy of these models in predicting daily tumor volumes were compared with those of static and linear reference models using leave-one-out cross-validation. Results: In predicting the daily volume of primary tumors, the general linear model and the functional general linear model were more accurate than the static reference model by 9.9% (range: −11.6%–23.8%) and 14.6% (range: −7.3%–27.5%), respectively, and were more accurate than the linear reference model by 14.2% (range: −6.8%–40.3%) and 13.1% (range: −1.5%–52.5%), respectively. In predicting the daily volume of nodal tumors, only the 14.4% (range: −11.1%–20.5%) improvement in accuracy of the functional general linear model compared to the static reference model was statistically significant. Conclusions: A general linear model and a functional general linear model trained on data from a small population of patients can predict the primary tumor volume throughout the course of radiation therapy with greater accuracy than standard reference models. These more accurate models may increase the prognostic value of information about the tumor garnered from pretreatment computed tomography

Silicon-based sleeve devices for chemical reactions

Science.gov (United States)

Northrup, M. Allen; Mariella, Jr., Raymond P.; Carrano, Anthony V.; Balch, Joseph W.

1996-01-01

A silicon-based sleeve type chemical reaction chamber that combines heaters, such as doped polysilicon for heating, and bulk silicon for convection cooling. The reaction chamber combines a critical ratio of silicon and silicon nitride to the volume of material to be heated (e.g., a liquid) in order to provide uniform heating, yet low power requirements. The reaction chamber will also allow the introduction of a secondary tube (e.g., plastic) into the reaction sleeve that contains the reaction mixture thereby alleviating any potential materials incompatibility issues. The reaction chamber may be utilized in any chemical reaction system for synthesis or processing of organic, inorganic, or biochemical reactions, such as the polymerase chain reaction (PCR) and/or other DNA reactions, such as the ligase chain reaction, which are examples of a synthetic, thermal-cycling-based reaction. The reaction chamber may also be used in synthesis instruments, particularly those for DNA amplification and synthesis.

A physical multifield model predicts the development of volume and structure in the human brain

Science.gov (United States)

Rooij, Rijk de; Kuhl, Ellen

2018-03-01

The prenatal development of the human brain is characterized by a rapid increase in brain volume and a development of a highly folded cortex. At the cellular level, these events are enabled by symmetric and asymmetric cell division in the ventricular regions of the brain followed by an outwards cell migration towards the peripheral regions. The role of mechanics during brain development has been suggested and acknowledged in past decades, but remains insufficiently understood. Here we propose a mechanistic model that couples cell division, cell migration, and brain volume growth to accurately model the developing brain between weeks 10 and 29 of gestation. Our model accurately predicts a 160-fold volume increase from 1.5 cm3 at week 10 to 235 cm3 at week 29 of gestation. In agreement with human brain development, the cortex begins to form around week 22 and accounts for about 30% of the total brain volume at week 29. Our results show that cell division and coupling between cell density and volume growth are essential to accurately model brain volume development, whereas cell migration and diffusion contribute mainly to the development of the cortex. We demonstrate that complex folding patterns, including sinusoidal folds and creases, emerge naturally as the cortex develops, even for low stiffness contrasts between the cortex and subcortex.

Estimating traffic volume on Wyoming low volume roads using linear and logistic regression methods

Directory of Open Access Journals (Sweden)

Dick Apronti

2016-12-01

Full Text Available Traffic volume is an important parameter in most transportation planning applications. Low volume roads make up about 69% of road miles in the United States. Estimating traffic on the low volume roads is a cost-effective alternative to taking traffic counts. This is because traditional traffic counts are expensive and impractical for low priority roads. The purpose of this paper is to present the development of two alternative means of cost-effectively estimating traffic volumes for low volume roads in Wyoming and to make recommendations for their implementation. The study methodology involves reviewing existing studies, identifying data sources, and carrying out the model development. The utility of the models developed were then verified by comparing actual traffic volumes to those predicted by the model. The study resulted in two regression models that are inexpensive and easy to implement. The first regression model was a linear regression model that utilized pavement type, access to highways, predominant land use types, and population to estimate traffic volume. In verifying the model, an R2 value of 0.64 and a root mean square error of 73.4% were obtained. The second model was a logistic regression model that identified the level of traffic on roads using five thresholds or levels. The logistic regression model was verified by estimating traffic volume thresholds and determining the percentage of roads that were accurately classified as belonging to the given thresholds. For the five thresholds, the percentage of roads classified correctly ranged from 79% to 88%. In conclusion, the verification of the models indicated both model types to be useful for accurate and cost-effective estimation of traffic volumes for low volume Wyoming roads. The models developed were recommended for use in traffic volume estimations for low volume roads in pavement management and environmental impact assessment studies.

A model of protocell based on the introduction of a semi-permeable membrane in a stochastic model of catalytic reaction networks

Directory of Open Access Journals (Sweden)

Marco Villani

2013-09-01

Full Text Available In this work we introduce some preliminary analyses on the role of a semi-permeable membrane in the dynamics of a stochastic model of catalytic reaction sets (CRSs of molecules. The results of the simulations performed on ensembles of randomly generated reaction schemes highlight remarkable differences between this very simple protocell description model and the classical case of the continuous stirred-tank reactor (CSTR. In particular, in the CSTR case, distinct simulations with the same reaction scheme reach the same dynamical equilibrium, whereas, in the protocell case, simulations with identical reaction schemes can reach very different dynamical states, despite starting from the same initial conditions.

Volume-weighted particle-tracking method for solute-transport modeling; Implementation in MODFLOW–GWT

Science.gov (United States)

Winston, Richard B.; Konikow, Leonard F.; Hornberger, George Z.

2018-02-16

In the traditional method of characteristics for groundwater solute-transport models, advective transport is represented by moving particles that track concentration. This approach can lead to global mass-balance problems because in models of aquifers having complex boundary conditions and heterogeneous properties, particles can originate in cells having different pore volumes and (or) be introduced (or removed) at cells representing fluid sources (or sinks) of varying strengths. Use of volume-weighted particles means that each particle tracks solute mass. In source or sink cells, the changes in particle weights will match the volume of water added or removed through external fluxes. This enables the new method to conserve mass in source or sink cells as well as globally. This approach also leads to potential efficiencies by allowing the number of particles per cell to vary spatially—using more particles where concentration gradients are high and fewer where gradients are low. The approach also eliminates the need for the model user to have to distinguish between “weak” and “strong” fluid source (or sink) cells. The new model determines whether solute mass added by fluid sources in a cell should be represented by (1) new particles having weights representing appropriate fractions of the volume of water added by the source, or (2) distributing the solute mass added over all particles already in the source cell. The first option is more appropriate for the condition of a strong source; the latter option is more appropriate for a weak source. At sinks, decisions whether or not to remove a particle are replaced by a reduction in particle weight in proportion to the volume of water removed. A number of test cases demonstrate that the new method works well and conserves mass. The method is incorporated into a new version of the U.S. Geological Survey’s MODFLOW–GWT solute-transport model.

Absorption and scattering coefficient dependence of laser-Doppler flowmetry models for large tissue volumes

International Nuclear Information System (INIS)

Binzoni, T; Leung, T S; Ruefenacht, D; Delpy, D T

2006-01-01

Based on quasi-elastic scattering theory (and random walk on a lattice approach), a model of laser-Doppler flowmetry (LDF) has been derived which can be applied to measurements in large tissue volumes (e.g. when the interoptode distance is >30 mm). The model holds for a semi-infinite medium and takes into account the transport-corrected scattering coefficient and the absorption coefficient of the tissue, and the scattering coefficient of the red blood cells. The model holds for anisotropic scattering and for multiple scattering of the photons by the moving scatterers of finite size. In particular, it has also been possible to take into account the simultaneous presence of both Brownian and pure translational movements. An analytical and simplified version of the model has also been derived and its validity investigated, for the case of measurements in human skeletal muscle tissue. It is shown that at large optode spacing it is possible to use the simplified model, taking into account only a 'mean' light pathlength, to predict the blood flow related parameters. It is also demonstrated that the 'classical' blood volume parameter, derived from LDF instruments, may not represent the actual blood volume variations when the investigated tissue volume is large. The simplified model does not need knowledge of the tissue optical parameters and thus should allow the development of very simple and cost-effective LDF hardware

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

Development of fast reactor containment safety analysis code, CONTAIN-LMR. (3) Improvement of sodium-concrete reaction model

International Nuclear Information System (INIS)

Kawaguchi, Munemichi; Doi, Daisuke; Seino, Hiroshi; Miyahara, Shinya

2015-01-01

A computer code, CONTAIN-LMR, is an integrated analysis tool to predict the consequence of severe accident in a liquid metal fast reactor. Because a sodium-concrete reaction behavior is one of the most important phenomena in the accident, a Sodium-Limestone Concrete Ablation Model (SLAM) has been developed and installed into the original CONTAIN code at Sandia National Laboratories (SNL) in the U.S. The SLAM treats chemical reaction kinetics between the sodium and the concrete compositions mechanistically using a three-region model, containing a pool (sodium and reaction debris) region, a dry (boundary layer (B/L) and dehydrated concrete) region, and a wet (hydrated concrete) region, the application is limited to the reaction between sodium and limestone concrete. In order to apply SLAM to the reaction between sodium and siliceous concrete which is an ordinary structural concrete in Japan, the chemical reaction kinetics model has been improved to consider the new chemical reactions between sodium and silicon dioxide. The improved model was validated to analyze a series of sodium-concrete experiments which were conducted in Japan Atomic Energy Agency (JAEA). It has been found that relatively good agreement between calculation and experimental results is obtained and the CONTAIN-LMR code has been validated with regard to the sodium-concrete reaction phenomena. (author)

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

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

Science.gov (United States)

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

2010-12-01

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

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

Continuous modelling study of numerical volumes - Applications to the visualization of anatomical structures

International Nuclear Information System (INIS)

Goret, C.

1990-12-01

Several technics of imaging (IRM, image scanners, tomoscintigraphy, echography) give numerical informations presented by means of a stack of parallel cross-sectional images. Since many years, 3-D mathematical tools have been developed and allow the 3 D images synthesis of surfaces. In first part, we give the technics of numerical volume exploitation and their medical applications to diagnosis and therapy. The second part is about a continuous modelling of the volume with a tensor product of cubic splines. We study the characteristics of this representation and its clinical validation. Finally, we treat of the problem of surface visualization of objects contained in the volume. The results show the interest of this model and allow to propose specifications for 3-D workstation realization [fr

Glass Property Data and Models for Estimating High-Level Waste Glass Volume

Energy Technology Data Exchange (ETDEWEB)

Vienna, John D.; Fluegel, Alexander; Kim, Dong-Sang; Hrma, Pavel R.

2009-10-05

This report describes recent efforts to develop glass property models that can be used to help estimate the volume of high-level waste (HLW) glass that will result from vitrification of Hanford tank waste. The compositions of acceptable and processable HLW glasses need to be optimized to minimize the waste-form volume and, hence, to save cost. A database of properties and associated compositions for simulated waste glasses was collected for developing property-composition models. This database, although not comprehensive, represents a large fraction of data on waste-glass compositions and properties that were available at the time of this report. Glass property-composition models were fit to subsets of the database for several key glass properties. These models apply to a significantly broader composition space than those previously publised. These models should be considered for interim use in calculating properties of Hanford waste glasses.

Glass Property Data and Models for Estimating High-Level Waste Glass Volume

International Nuclear Information System (INIS)

Vienna, John D.; Fluegel, Alexander; Kim, Dong-Sang; Hrma, Pavel R.

2009-01-01

This report describes recent efforts to develop glass property models that can be used to help estimate the volume of high-level waste (HLW) glass that will result from vitrification of Hanford tank waste. The compositions of acceptable and processable HLW glasses need to be optimized to minimize the waste-form volume and, hence, to save cost. A database of properties and associated compositions for simulated waste glasses was collected for developing property-composition models. This database, although not comprehensive, represents a large fraction of data on waste-glass compositions and properties that were available at the time of this report. Glass property-composition models were fit to subsets of the database for several key glass properties. These models apply to a significantly broader composition space than those previously publised. These models should be considered for interim use in calculating properties of Hanford waste glasses.

Development of a hip joint model for finite volume simulations.

Science.gov (United States)

Cardiff, P; Karač, A; FitzPatrick, D; Ivanković, A

2014-01-01

This paper establishes a procedure for numerical analysis of a hip joint using the finite volume method. Patient-specific hip joint geometry is segmented directly from computed tomography and magnetic resonance imaging datasets and the resulting bone surfaces are processed into a form suitable for volume meshing. A high resolution continuum tetrahedral mesh has been generated, where a sandwich model approach is adopted; the bones are represented as a stiffer cortical shells surrounding more flexible cancellous cores. Cartilage is included as a uniform thickness extruded layer and the effect of layer thickness is investigated. To realistically position the bones, gait analysis has been performed giving the 3D positions of the bones for the full gait cycle. Three phases of the gait cycle are examined using a finite volume based custom structural contact solver implemented in open-source software OpenFOAM.

OPTIMUM VOLUME OF BANK RESERVE: FORECASTING OF OVERDUE CREDIT INDEBTEDNESS USING COPULA MODELS

Directory of Open Access Journals (Sweden)

Kazakova K. A.

2015-12-01

Full Text Available The article propose to consider the possibility of RLUF-copulas application for the creation of joint distributions of overdue credit indebtedness ranks with macroeconomic indicators for the purpose of indebtedness forecasting and also for the definition of optimum volumes of reserve requirements for the corresponding losses. In this research the comparative analysis of multivariate distributions of RLUF-copula estimation with such classical copulas, as FGM-copula, Frank's copula and Gauss's copula is made. In the article the method of maximum likelihood is used for receiving estimates of model parameters. In case of RLUF-copula Bayesian estimates of parameters are received using the Metropolis algorithm with random volatility. Forecasting of bank reserve volumes for all received models is executed in the form of random sample generation by the means of the algorithm of acceptance-deviation for the creation of the corresponding sample of joint distribution using the copula density function. As the result of playing of hundred possible scenarios of indebtedness volumes is obtained the 95 % confidence level for the possible volume of credit indebtedness which can fully act as the optimum volume of reserve requirements for the corresponding credit losses.

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...

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.

Replicating the Ice-Volume Signal of the Early Pleistocene with a Complex Earth System Model

Science.gov (United States)

Tabor, C. R.; Poulsen, C. J.; Pollard, D.

2013-12-01

Milankovitch theory proposes high-latitude summer insolation intensity paces the ice ages by controlling perennial snow cover amounts (Milankovitch, 1941). According to theory, the ~21 kyr cycle of precession should dominate the ice-volume records since it has the greatest influence on high-latitude summer insolation. Modeling experiments frequently support Milankovitch theory by attributing the majority of Northern Hemisphere high-latitude summer snowmelt to changes in the cycle of precession (e.g. Jackson and Broccoli, 2003). However, ice-volume proxy records, especially those of the Early Pleistocene (2.6-0.8 Ma), display variability with a period of ~41 kyr (Raymo and Lisiecki, 2005), indicative of insolation forcing from obliquity, which has a much smaller influence on summer insolation intensity than precession. Several hypotheses attempt to explain the discrepancies between Milkankovitch theory and the proxy records by invoking phenomena such as insolation gradients (Raymo and Nisancioglu, 2003), hemispheric offset (Raymo et al., 2006; Lee and Poulsen, 2009), and integrated summer energy (Huybers, 2006); however, all of these hypotheses contain caveats (Ruddiman, 2006) and have yet to be supported by modeling studies that use a complex GCM. To explore potential solutions to this '41 kyr problem,' we use an Earth system model composed of the GENESIS GCM and Land Surface model, the BIOME4 vegetation model, and the Pennsylvania State ice-sheet model. Using an asynchronous coupling technique, we run four idealized transient combinations of obliquity and precession, representing the orbital extremes of the Pleistocene (Berger and Loutre, 1991). Each experiment is run through several complete orbital cycles with a dynamic ice domain spanning North America and Greenland, and fixed preindustrial greenhouse-gas concentrations. For all orbital configurations, model results produce greater ice-volume spectral power at the frequency of obliquity despite significantly

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)

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.

Three Software Tools for Viewing Sectional Planes, Volume Models, and Surface Models of a Cadaver Hand.

Science.gov (United States)

Chung, Beom Sun; Chung, Min Suk; Shin, Byeong Seok; Kwon, Koojoo

2018-02-19

The hand anatomy, including the complicated hand muscles, can be grasped by using computer-assisted learning tools with high quality two-dimensional images and three-dimensional models. The purpose of this study was to present up-to-date software tools that promote learning of stereoscopic morphology of the hand. On the basis of horizontal sectioned images and outlined images of a male cadaver, vertical planes, volume models, and surface models were elaborated. Software to browse pairs of the sectioned and outlined images in orthogonal planes and software to peel and rotate the volume models, as well as a portable document format (PDF) file to select and rotate the surface models, were produced. All of the software tools were downloadable free of charge and usable off-line. The three types of tools for viewing multiple aspects of the hand could be adequately employed according to individual needs. These new tools involving the realistic images of a cadaver and the diverse functions are expected to improve comprehensive knowledge of the hand shape. © 2018 The Korean Academy of Medical Sciences.

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...

Models for high cell density bioreactors must consider biomass volume fraction: Cell recycle example.

Science.gov (United States)

Monbouquette, H G

1987-06-01

Intrinsic models, which take into account biomass volume fraction, must be formulated for adequate simulation of high-biomass-density fermentations with cell recycle. Through comparison of corresponding intrinsic and non-intrinsic models in dimensionless form, constraints for non-intrinsic model usage in terms of biokinetic and fermenter operating parameters can be identified a priori. Analysis of a simple product-inhibition model indicates that the non-intrinsic approach is suitable only when the attainable biomass volume fraction in the fermentation broth is less than about 0.10. Inappropriate application of a non-intrinsic model can lead to gross errors in calculated substrate and product concentrations, substrate conversion, and volumetric productivity.

Models for high cell density bioreactors must consider biomass volume fraction: cell recycle example

Energy Technology Data Exchange (ETDEWEB)

Monbouquette, H.G.

1987-06-01

Intrinsic models, which take into account biomass volume fraction, must be formulated for adequate simulation of high-biomass-density fermentations with cell recycle. Through comparison of corresponding intrinsic and non-intrinsic models in dimensionless form, constraints for non-intrinsic model usage in terms of biokinetic and fermenter operating parameters can be identified a priori. Analysis of a simple product-inhibition model indicates that the non-intrinsic approach is suitable only when the attainable biomass volume fraction in the fermentation broth is less than about 0.10. Inappropriate application of a non-intrinsic model can lead to gross errors in calculated substrate and product concentrations, substrate conversion, and volumetric productivity. (Refs. 14).

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

International Nuclear Information System (INIS)

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

2011-01-01

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

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

Science.gov (United States)

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

2011-03-01

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

GRIZZLY Model of Multi-Reactive Species Diffusion, Moisture/Heat Transfer and Alkali-Silica Reaction for Simulating Concrete Aging and Degradation

Energy Technology Data Exchange (ETDEWEB)

Huang, Hai [Idaho National Lab. (INL), Idaho Falls, ID (United States); Spencer, Benjamin W. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Cai, Guowei [Vanderbilt Univ., Nashville, TN (United States)

2015-09-01

Concrete is widely used in the construction of nuclear facilities because of its structural strength and its ability to shield radiation. The use of concrete in nuclear power plants for containment and shielding of radiation and radioactive materials has made its performance crucial for the safe operation of the facility. As such, when life extension is considered for nuclear power plants, it is critical to have accurate and reliable predictive tools to address concerns related to various aging processes of concrete structures and the capacity of structures subjected to age-related degradation. The goal of this report is to document the progress of the development and implementation of a fully coupled thermo-hydro-mechanical-chemical model in GRIZZLY code with the ultimate goal to reliably simulate and predict long-term performance and response of aged NPP concrete structures subjected to a number of aging mechanisms including external chemical attacks and volume-changing chemical reactions within concrete structures induced by alkali-silica reactions and long-term exposure to irradiation. Based on a number of survey reports of concrete aging mechanisms relevant to nuclear power plants and recommendations from researchers in concrete community, we’ve implemented three modules during FY15 in GRIZZLY code, (1) multi-species reactive diffusion model within cement materials; (2) coupled moisture and heat transfer model in concrete; and (3) anisotropic, stress-dependent, alkali-silica reaction induced swelling model. The multi-species reactive diffusion model was implemented with the objective to model aging of concrete structures subjected to aggressive external chemical attacks (e.g., chloride attack, sulfate attack, etc.). It considers multiple processes relevant to external chemical attacks such as diffusion of ions in aqueous phase within pore spaces, equilibrium chemical speciation reactions and kinetic mineral dissolution/precipitation. The moisture

Variation in Measurements of Transtibial Stump Model Volume A Comparison of Five Methods

NARCIS (Netherlands)

Bolt, A.; de Boer-Wilzing, V. G.; Geertzen, J. H. B.; Emmelot, C. H.; Baars, E. C. T.; Dijkstra, P. U.

Objective: To determine the right moment for fitting the first prosthesis, it is necessary to know when the volume of the stump has stabilized. The aim of this study is to analyze variation in measurements of transtibial stump model volumes using the water immersion method, the Design TT system, the

Performance Prediction Modelling for Flexible Pavement on Low Volume Roads Using Multiple Linear Regression Analysis

Directory of Open Access Journals (Sweden)

C. Makendran

2015-01-01

Full Text Available Prediction models for low volume village roads in India are developed to evaluate the progression of different types of distress such as roughness, cracking, and potholes. Even though the Government of India is investing huge quantum of money on road construction every year, poor control over the quality of road construction and its subsequent maintenance is leading to the faster road deterioration. In this regard, it is essential that scientific maintenance procedures are to be evolved on the basis of performance of low volume flexible pavements. Considering the above, an attempt has been made in this research endeavor to develop prediction models to understand the progression of roughness, cracking, and potholes in flexible pavements exposed to least or nil routine maintenance. Distress data were collected from the low volume rural roads covering about 173 stretches spread across Tamil Nadu state in India. Based on the above collected data, distress prediction models have been developed using multiple linear regression analysis. Further, the models have been validated using independent field data. It can be concluded that the models developed in this study can serve as useful tools for the practicing engineers maintaining flexible pavements on low volume roads.

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...

Mass transfer with chemical reaction in multiphase systems

International Nuclear Information System (INIS)

Alper, E.

1983-01-01

These volumes deal with the phenomenon of 'mass transfer with chemical reaction' which is of industrial, biological and physiological importance. In process engineering, it is encountered both in separation processes and in reaction engineering and both aspects are covered here in four sections: introduction; gas-liquid system; liquid-liquid system; and gas-liquid-solid system

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.

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.

Exclusive data-based modeling of neutron-nuclear reactions below 20 MeV

Science.gov (United States)

Savin, Dmitry; Kosov, Mikhail

2017-09-01

We are developing CHIPS-TPT physics library for exclusive simulation of neutron-nuclear reactions below 20 MeV. Exclusive modeling reproduces each separate scattering and thus requires conservation of energy, momentum and quantum numbers in each reaction. Inclusive modeling reproduces only selected values while averaging over the others and imposes no such constraints. Therefore the exclusive modeling allows to simulate additional quantities like secondary particle correlations and gamma-lines broadening and avoid artificial fluctuations. CHIPS-TPT is based on the formerly included in Geant4 CHIPS library, which follows the exclusive approach, and extends it to incident neutrons with the energy below 20 MeV. The NeutronHP model for neutrons below 20 MeV included in Geant4 follows the inclusive approach like the well known MCNP code. Unfortunately, the available data in this energy region is mostly presented in ENDF-6 format and semi-inclusive. Imposing additional constraints on secondary particles complicates modeling but also allows to detect inconsistencies in the input data and to avoid errors that may remain unnoticed in inclusive modeling.

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

The relationship between trading volumes, number of transactions, and stock volatility in GARCH models

Science.gov (United States)

Takaishi, Tetsuya; Chen, Ting Ting

2016-08-01

We examine the relationship between trading volumes, number of transactions, and volatility using daily stock data of the Tokyo Stock Exchange. Following the mixture of distributions hypothesis, we use trading volumes and the number of transactions as proxy for the rate of information arrivals affecting stock volatility. The impact of trading volumes or number of transactions on volatility is measured using the generalized autoregressive conditional heteroscedasticity (GARCH) model. We find that the GARCH effects, that is, persistence of volatility, is not always removed by adding trading volumes or number of transactions, indicating that trading volumes and number of transactions do not adequately represent the rate of information arrivals.

Treating network junctions in finite volume solution of transient gas flow models

Science.gov (United States)

Bermúdez, Alfredo; López, Xián; Vázquez-Cendón, M. Elena

2017-09-01

A finite volume scheme for the numerical solution of a non-isothermal non-adiabatic compressible flow model for gas transportation networks on non-flat topography is introduced. Unlike standard Euler equations, the model takes into account wall friction, variable height and heat transfer between the pipe and the environment which are source terms. The case of one single pipe was considered in a previous reference by the authors, [8], where a finite volume method with upwind discretization of the flux and source terms has been proposed in order to get a well-balanced scheme. The main goal of the present paper is to go a step further by considering a network of pipes. The main issue is the treatment of junctions for which container-like 2D finite volumes are introduced. The couplings between pipes (1D) and containers (2D) are carefully described and the conservation properties are analyzed. Numerical tests including real gas networks are solved showing the performance of the proposed methodology.

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.

Studying reaction products in a lithium thionyl chloride cell

International Nuclear Information System (INIS)

Vol'fkovich, Yu.M.; Sosenkin, V.E.; Nikol'skaya, N.F.; Blinov, I.A.

1999-01-01

Change in the mass, volume and chemical composition of reaction insoluble products (RIP) formed in the course of discharge of thionyl chloride lithium cells under different conditions has been studied by the methods of gravimetry, volumetry and element analysis. It has been ascertained that the measured volume and mass of RIP essentially (by a factor of 1.1-1.8) exceed the calculated values, proceeding from the reaction stoichiometry. Besides lithium chloride and sulfur during discharge additional RIP is formed as LiAlCl 4 · SOCl 2 solvate, its share increasing with temperature decrease, increase in current density and electrolyte concentration [ru

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.

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.

VIPRE-01. a thermal-hydraulic analysis code for reactor cores. Volume 1. Mathematical modeling

International Nuclear Information System (INIS)

Stewart, C.W.; Cuta, J.M.; Koontz, A.S.; Kelly, J.M.; Basehore, K.L.; George, T.L.; Rowe, D.S.

1983-04-01

VIPRE (Versatile Internals and Component Program for Reactors; EPRI) has been developed for nuclear power utility thermal-hydraulic analysis applications. It is designed to help evaluate nuclear reactor core safety limits including minimum departure from nucleate boiling ratio (MDNBR), critical power ratio (CPR), fuel and clad temperatures, and coolant state in normal operation and assumed accident conditions. This volume (Volume 1: Mathematical Modeling) explains the major thermal hydraulic models and supporting correlations in detail

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

Science.gov (United States)

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

2007-02-15

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

Heart Performance Determination by Visualization in Larval Fishes: Influence of Alternative Models for Heart Shape and Volume

Directory of Open Access Journals (Sweden)

Prescilla Perrichon

2017-07-01

Full Text Available Understanding cardiac function in developing larval fishes is crucial for assessing their physiological condition and overall health. Cardiac output measurements in transparent fish larvae and other vertebrates have long been made by analyzing videos of the beating heart, and modeling this structure using a conventional simple prolate spheroid shape model. However, the larval fish heart changes shape during early development and subsequent maturation, but no consideration has been made of the effect of different heart geometries on cardiac output estimation. The present study assessed the validity of three different heart models (the “standard” prolate spheroid model as well as a cylinder and cone tip + cylinder model applied to digital images of complete cardiac cycles in larval mahi-mahi and red drum. The inherent error of each model was determined to allow for more precise calculation of stroke volume and cardiac output. The conventional prolate spheroid and cone tip + cylinder models yielded significantly different stroke volume values at 56 hpf in red drum and from 56 to 104 hpf in mahi. End-diastolic and stroke volumes modeled by just a simple cylinder shape were 30–50% higher compared to the conventional prolate spheroid. However, when these values of stroke volume multiplied by heart rate to calculate cardiac output, no significant differences between models emerged because of considerable variability in heart rate. Essentially, the conventional prolate spheroid shape model provides the simplest measurement with lowest variability of stroke volume and cardiac output. However, assessment of heart function—especially if stroke volume is the focus of the study—should consider larval heart shape, with different models being applied on a species-by-species and developmental stage-by-stage basis for best estimation of cardiac output.

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)

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.)

Mathematical Modeling in Combustion Science

CERN Document Server

Takeno, Tadao

1988-01-01

An important new area of current research in combustion science is reviewed in the contributions to this volume. The complicated phenomena of combustion, such as chemical reactions, heat and mass transfer, and gaseous flows, have so far been studied predominantly by experiment and by phenomenological approaches. But asymptotic analysis and other recent developments are rapidly changing this situation. The contributions in this volume are devoted to mathematical modeling in three areas: high Mach number combustion, complex chemistry and physics, and flame modeling in small scale turbulent flow combustion.

A volume flexible inventory model with trapezoidal demand under inflation

Directory of Open Access Journals (Sweden)

kapil mehrotra

2014-02-01

Full Text Available Normal 0 false false false EN-US X-NONE X-NONE MicrosoftInternetExplorer4 Abstract   This article experiment. Further, the effects of different parameters are analysed by performing sensitivity analyses on the optimal policy. explores an economic production quantity model (EPQ model for deteriorating items with time-dependent demand following trapezoidal pattern taking the volume flexibility into account. We have also considered the inflation and time value of money. The solution of the model aims at determining the optimal production run-time in order to maximize the profit. The model is also illustrated by means of numerical

Development of modelling and forecasting in geology. (Volume 2)

International Nuclear Information System (INIS)

Seguin, J.J.; Fourniguet, J.; Peaudecerf, P.

1990-01-01

To access the long-term safety of radioactive waste disposal systems, validation of predictive models is essential and large efforts should be given to barriers, particularly geologic barriers. This work appears in the form of four volumes, the subject of the second part is described below. HERODE (calculation of relief altitude under erosion process from 0 to 100000 years) is a weathering and erosion computerized simulation. The model describes materials and rocks transport and also substratum weathering process. FORTRAN 77 is the software language. 31 figs., 6 tabs., 40 refs

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...

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

Extended Analytic Linear Model of Hydraulic Cylinder With Respect Different Piston Areas and Volumes

Directory of Open Access Journals (Sweden)

Petr KOŇAŘÍK

2009-06-01

Full Text Available Standard analytic linear model of hydraulic cylinder usually comes from assumptions of identical action piston areas on both sides of hydraulic cylinder (double piston rod and suitable operation point, which is usually chosen in the middle of piston. By reason of that volumes inside of cylinder are than same. Moreover for control of that arrangement of hydraulic cylinder, usually controlled by 4/3 servovalve, the same mount of flows comes in and comes out to each of chambers of hydraulic cylinder. Presented paper deal with development of extended form of analytic linear model of single piston rod hydraulic cylinder which respects different action piston areas and volumes inside of chambers of hydraulic cylinder and also two different input flows of hydraulic cylinder. In extended model are also considered possibilities of different dead volumes in hoses and intake parts of hydraulic cylinder. Dead volume has impact on damping of hydraulic cylinder. Because the system of hydraulic cylinder is generally presented as a integrative system with inertia of second order: eq , we can than obtain time constants and damping of hydraulic cylinder for each of analytic form model. The model has arisen for needs of model fractionation on two parts. Part of behaviour of chamber A and part of behaviour of chamber B of cylinder. It was created for the reason of analysis and synthesis of control parameters of regulation circuit of multivalve control concept of hydraulic drive with separately controlled chamber A and B which could be then used for.

Finite-volume Atmospheric Model of the IAP/LASG (FAMIL)

Science.gov (United States)

Bao, Q.

2015-12-01

The Finite-volume Atmospheric Model of the IAP/LASG (FAMIL) is introduced in this work. FAMIL have the flexible horizontal and vertical resolutions up to 25km and 1Pa respectively, which currently running on the "Tianhe 1A&2" supercomputers. FAMIL is the atmospheric component of the third-generation Flexible Global Ocean-Atmosphere-Land climate System model (FGOALS3) which will participate in the Coupled Model Intercomparison Project Phase 6 (CMIP6). In addition to describing the dynamical core and physical parameterizations of FAMIL, this talk describes the simulated characteristics of energy and water balances, precipitation, Asian Summer Monsoon and stratospheric circulation, and compares them with observational/reanalysis data. Finally, the model biases as well as possible solutions are discussed.

A mass transfer based variable porosity model with particle radius change for a Lithium-ion battery

International Nuclear Information System (INIS)

Ashwin, T.R.; McGordon, A.; Jennings, P.A.

2017-01-01

Highlights: • Mass transfer based model to calculate the porosity variation and radius change. • Can be used with any model that calculates Lithium concentration in electrolyte. • Considers SEI as a mass deposition rather than simply an internal resistance. • Brings more accuracy to the volume specific area and the Butler-Volmer kinetics • Practical applicability in pre-lithiation, lithium plating and stress calculation. - Abstract: Micro pore-clogging in the electrodes due to SEI growth and other side reactions can cause adverse effects on the performance of a Lithium-ion battery. The fundamental problem of volume fraction variation and particle radius change during the charge-discharge process in a lithium-ion battery is modelled in this paper with the help of mass transfer based formulation and demonstrated on a battery with LiCoO_2 chemistry. The model can handle the volume fraction change due to intercalation reaction, solvent reduction side reaction and the electrolyte density change due to side reaction contamination in the battery. The entire calculation presented in this paper models particle radius and volume fraction together and therefore gives greater accuracy in calculating the volume-specific-area of the reacting particles which is an important parameter controlling the Butler-Volmer kinetics. The mass deposit on the electrode (or loss of lithium) gives an indication of the amount of pre-lithiation required to maintain cell performance while the amount of mass deposited on the SEI helps to decide the safe operating condition for which the clogging of pores and capacity fade will be minimal. Moreover the model presented in this paper has wide applicability in analysing the stress development inside the battery due to irreversible porous filling.

Unsteady force estimation using a Lagrangian drift-volume approach

Science.gov (United States)

McPhaden, Cameron J.; Rival, David E.

2018-04-01

A novel Lagrangian force estimation technique for unsteady fluid flows has been developed, using the concept of a Darwinian drift volume to measure unsteady forces on accelerating bodies. The construct of added mass in viscous flows, calculated from a series of drift volumes, is used to calculate the reaction force on an accelerating circular flat plate, containing highly-separated, vortical flow. The net displacement of fluid contained within the drift volumes is, through Darwin's drift-volume added-mass proposition, equal to the added mass of the plate and provides the reaction force of the fluid on the body. The resultant unsteady force estimates from the proposed technique are shown to align with the measured drag force associated with a rapid acceleration. The critical aspects of understanding unsteady flows, relating to peak and time-resolved forces, often lie within the acceleration phase of the motions, which are well-captured by the drift-volume approach. Therefore, this Lagrangian added-mass estimation technique opens the door to fluid-dynamic analyses in areas that, until now, were inaccessible by conventional means.

Abstract ID: 240 A probabilistic-based nuclear reaction model for Monte Carlo ion transport in particle therapy.

Science.gov (United States)

Maria Jose, Gonzalez Torres; Jürgen, Henniger

2018-01-01

In order to expand the Monte Carlo transport program AMOS to particle therapy applications, the ion module is being developed in the radiation physics group (ASP) at the TU Dresden. This module simulates the three main interactions of ions in matter for the therapy energy range: elastic scattering, inelastic collisions and nuclear reactions. The simulation of the elastic scattering is based on the Binary Collision Approximation and the inelastic collisions on the Bethe-Bloch theory. The nuclear reactions, which are the focus of the module, are implemented according to a probabilistic-based model developed in the group. The developed model uses probability density functions to sample the occurrence of a nuclear reaction given the initial energy of the projectile particle as well as the energy at which this reaction will take place. The particle is transported until the reaction energy is reached and then the nuclear reaction is simulated. This approach allows a fast evaluation of the nuclear reactions. The theory and application of the proposed model will be addressed in this presentation. The results of the simulation of a proton beam colliding with tissue will also be presented. Copyright © 2017.

Back-reaction and effective acceleration in generic LTB dust models