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Sample records for gas-phase reactor models

  1. Comparative simulation study of gas-phase propylene polymerization in fluidized bed reactors using aspen polymers and two phase models

    Directory of Open Access Journals (Sweden)

    Shamiria Ahmad

    2013-01-01

    Full Text Available A comparative study describing gas-phase propylene polymerization in fluidized-bed reactors using Ziegler-Natta catalyst is presented. The reactor behavior was explained using a two-phase model (which is based on principles of fluidization as well as simulation using the Aspen Polymers process simulator. The two-phase reactor model accounts for the emulsion and bubble phases which contain different portions of catalysts with the polymerization occurring in both phases. Both models predict production rate, molecular weight, polydispersity index (PDI and melt flow index (MFI of the polymer. We used both models to investigate the effect of important polymerization parameters, namely catalyst feed rate and hydrogen concentration, on the product polypropylene properties, such as production rate, molecular weight, PDI and MFI. Both the two-phase model and Aspen Polymers simulator showed good agreement in terms of production rate. However, the models differed in their predictions for weight-average molecular weight, PDI and MFI. Based on these results, we propose incorporating the missing hydrodynamic effects into Aspen Polymers to provide a more realistic understanding of the phenomena encountered in fluidized bed reactors for polyolefin production.

  2. Reticulated Vitreous Carbon Electrodes for Gas Phase Pulsed Corona Reactors

    National Research Council Canada - National Science Library

    Locke, B

    1998-01-01

    A new design for gas phase pulsed corona reactors incorporating reticulated vitreous carbon electrodes is demonstrated to be effective for the removal of nitrogen oxides from synthetic air mixtures...

  3. Reticulated Vitreous Carbon Electrodes for Gas Phase Pulsed Corona Reactors

    National Research Council Canada - National Science Library

    LOCKE, B

    1999-01-01

    A new design for gas phase pulsed corona reactors incorporating reticulated vitreous carbon electrodes is demonstrated to be effective for the removal of nitrogen oxides from synthetic air mixtures...

  4. Gas-phase photocatalysis in μ-reactors

    DEFF Research Database (Denmark)

    Vesborg, Peter Christian Kjærgaard; Olsen, Jakob Lind; Henriksen, Toke Riishøj

    2010-01-01

    Gas-phase photocatalysis experiments may benefit from the high sensitivity and good time response in product detection offered by μ-reactors. We demonstrate this by carrying out CO oxidation and methanol oxidation over commercial TiO2 photocatalysts in our recently developed high-sensitivity reac......Gas-phase photocatalysis experiments may benefit from the high sensitivity and good time response in product detection offered by μ-reactors. We demonstrate this by carrying out CO oxidation and methanol oxidation over commercial TiO2 photocatalysts in our recently developed high......-sensitivity reactors. We demonstrate that the system exhibits great versatility in terms of photocatalyst, illumination source and target reaction....

  5. Residence time distribution of the gas phase in a mechanically agitated gas-liquid reactor

    NARCIS (Netherlands)

    Thijert, M.P.G.; Oyevaar, M.H.; Kuper, W.J.; Westerterp, K.R.

    1992-01-01

    In this study we present a measuring method and extensive experimental data on the gas phase RTD in a mechanically agitated gas-liquid reactor with standard dimensions over a wide range of superficial gas velocities, agitation rates and agitator sizes. The results are modelled successfully, using

  6. Axial Dispersion and Back-mixing of Gas Phase in Pebble Bed Reactor

    Directory of Open Access Journals (Sweden)

    Rahman Al-Musafir

    2013-04-01

    Full Text Available Despite the worldwide attended of pebble bed reactors (PBRs, there is a lack of fundamental understanding of the complex flow pattern. In this work, the non-ideal flow behavior of the gas phase which is used for cooling has been investigated experimentally in a 0.3 m diameter pebble bed. The extent of mixing and dispersion of the gas phase has been qualified. The effect of gas velocity on the axial dispersion has been investigated with range from 0.05 to 0.6 m/s covering both the laminar and turbulent flow regimes. Glass bead particles of 1.2 cm diameter and 2.5 gm/cm3 which is randomly and closely packed have been used to mimic the pebbles. An advanced gas tracer technique was applied to measure the residence time distribution (RTD of gas phase using impulse tracer. The axial dispersion coefficients of gas phase in the studied pebble bed have been estimated using the axial dispersion model (ADM. It was found that the flow pattern of the gas phase deviates from plug flow depending on the superficial gas velocity. The results showed that the dispersion of the gas reduces as the gas velocity and Reynolds numbers increased.

  7. The coupling effect of gas-phase chemistry and surface reactions on oxygen permeation and fuel conversion in ITM reactors

    KAUST Repository

    Hong, Jongsup

    2015-08-01

    © 2015 Elsevier B.V. The effect of the coupling between heterogeneous catalytic reactions supported by an ion transport membrane (ITM) and gas-phase chemistry on fuel conversion and oxygen permeation in ITM reactors is examined. In ITM reactors, thermochemical reactions take place in the gas-phase and on the membrane surface, both of which interact with oxygen permeation. However, this coupling between gas-phase and surface chemistry has not been examined in detail. In this study, a parametric analysis using numerical simulations is conducted to investigate this coupling and its impact on fuel conversion and oxygen permeation rates. A thermochemical model that incorporates heterogeneous chemistry on the membrane surface and detailed chemical kinetics in the gas-phase is used. Results show that fuel conversion and oxygen permeation are strongly influenced by the simultaneous action of both chemistries. It is shown that the coupling somewhat suppresses the gas-phase kinetics and reduces fuel conversion, both attributed to extensive thermal energy transfer towards the membrane which conducts it to the air side and radiates to the reactor walls. The reaction pathway and products, in the form of syngas and C2 hydrocarbons, are also affected. In addition, the operating regimes of ITM reactors in which heterogeneous- or/and homogeneous-phase reactions predominantly contribute to fuel conversion and oxygen permeation are elucidated.

  8. An Euler–Euler approach to modeling biomass fast pyrolysis in fluidized-bed reactors – Focusing on the gas phase

    International Nuclear Information System (INIS)

    Mellin, Pelle; Zhang, Qinglin; Kantarelis, Efthymios; Yang, Weihong

    2013-01-01

    A developed 3D Euler–Euler CFD model, with an integrated pyrolysis model, is proposed as a way of predicting vapor phase dynamics and product distributions in the fluidized bed process for biomass fast pyrolysis. The main interest in this work is the gases resulting from the pyrolysis mixed with the fluidizing gas. We propose therefore a simple rendering of the solid material while directing attention to the vapor phase. At the same time the required computational resources for reaching stabilized conditions in the reactor are reduced. Temperature profile, velocity profile and pyrolysis products are predicted and globally verified by a series of parallel cases, which are compared to experimental measurements and known trends of liquid, solid and gas yields. The comparison of experimental measurements and model predictions satisfy the accuracy of the model and on a quantitative basis, the product yields agree with commonly known trends of bio oil versus temperature and residence time. -- Highlights: • A 3-D CFD model for fast pyrolysis in fluidized beds has been developed. • Focus is on the vapor phase which permits a simplified rendering of the solids. • Predicted results largely agree with measured temperature, pressure, and bed height

  9. A gas-phase reactor powered by solar energy and ethanol for H2 production

    International Nuclear Information System (INIS)

    Ampelli, Claudio; Genovese, Chiara; Passalacqua, Rosalba; Perathoner, Siglinda; Centi, Gabriele

    2014-01-01

    In the view of H 2 as the future energy vector, we presented here the development of a homemade photo-reactor working in gas phase and easily interfacing with fuel cell devices, for H 2 production by ethanol dehydrogenation. The process generates acetaldehyde as the main co-product, which is more economically advantageous with respect to the low valuable CO 2 produced in the alternative pathway of ethanol photoreforming. The materials adopted as photocatalysts are based on TiO 2 substrates but properly modified with noble (Au) and not-noble (Cu) metals to enhance light harvesting in the visible region. The samples were characterized by BET surface area analysis, Transmission Electron Microscopy (TEM) and UV–visible Diffusive Reflectance Spectroscopy, and finally tested in our homemade photo-reactor by simulated solar irradiation. We discussed about the benefits of operating in gas phase with respect to a conventional slurry photo-reactor (minimization of scattering phenomena, no metal leaching, easy product recovery, etc.). Results showed that high H 2 productivity can be obtained in gas phase conditions, also irradiating titania photocatalysts doped with not-noble metals. - Highlights: • A gas-phase photoreactor for H 2 production by ethanol dehydrogenation was developed. • The photocatalytic behaviours of Au and Cu metal-doped TiO 2 thin layers are compared. • Benefits of operating in gas phase with respect to a slurry reactor are presented. • Gas phase conditions and use of not-noble metals are the best economic solution

  10. A versatile elevated-pressure reactor combined with an ultrahigh vacuum surface setup for efficient testing of model and powder catalysts under clean gas-phase conditions

    Energy Technology Data Exchange (ETDEWEB)

    Morfin, Franck; Piccolo, Laurent [Institut de recherches sur la catalyse et l' environnement de Lyon (IRCELYON), UMR 5256 CNRS and Université Lyon 1, 2 avenue Albert Einstein, F-69626 Villeurbanne (France)

    2013-09-15

    A small-volume reaction cell for catalytic or photocatalytic testing of solid materials at pressures up to 1000 Torr has been coupled to a surface-science setup used for standard sample preparation and characterization under ultrahigh vacuum (UHV). The reactor and sample holder designs allow easy sample transfer from/to the UHV chamber, and investigation of both planar and small amounts of powder catalysts under the same conditions. The sample is heated with an infrared laser beam and its temperature is measured with a compact pyrometer. Combined in a regulation loop, this system ensures fast and accurate temperature control as well as clean heating. The reaction products are automatically sampled and analyzed by mass spectrometry and/or gas chromatography (GC). Unlike previous systems, our GC apparatus does not use a recirculation loop and allows working in clean conditions at pressures as low as 1 Torr while detecting partial pressures smaller than 10{sup −4} Torr. The efficiency and versatility of the reactor are demonstrated in the study of two catalytic systems: butadiene hydrogenation on Pd(100) and CO oxidation over an AuRh/TiO{sub 2} powder catalyst.

  11. A catalytic reactor for the trapping of free radicals from gas phase oxidation reactions

    Science.gov (United States)

    Conte, Marco; Wilson, Karen; Chechik, Victor

    2010-10-01

    A catalytic reactor for the trapping of free radicals originating from gas phase catalytic reactions is described and discussed. Radical trapping and identification were initially carried out using a known radical generator such as dicumyl peroxide. The trapping of radicals was further demonstrated by investigating genuine radical oxidation processes, e.g., benzaldehyde oxidation over manganese and cobalt salts. The efficiency of the reactor was finally proven by the partial oxidation of cyclohexane over MoO3, Cr2O3, and WO3, which allowed the identification of all the radical intermediates responsible for the formation of the products cyclohexanol and cyclohexanone. Assignment of the trapped radicals was carried out using spin trapping technique and X-band electron paramagnetic resonance spectroscopy.

  12. An atmospheric pressure high-temperature laminar flow reactor for investigation of combustion and related gas phase reaction systems.

    Science.gov (United States)

    Oßwald, Patrick; Köhler, Markus

    2015-10-01

    A new high-temperature flow reactor experiment utilizing the powerful molecular beam mass spectrometry (MBMS) technique for detailed observation of gas phase kinetics in reacting flows is presented. The reactor design provides a consequent extension of the experimental portfolio of validation experiments for combustion reaction kinetics. Temperatures up to 1800 K are applicable by three individually controlled temperature zones with this atmospheric pressure flow reactor. Detailed speciation data are obtained using the sensitive MBMS technique, providing in situ access to almost all chemical species involved in the combustion process, including highly reactive species such as radicals. Strategies for quantifying the experimental data are presented alongside a careful analysis of the characterization of the experimental boundary conditions to enable precise numeric reproduction of the experimental results. The general capabilities of this new analytical tool for the investigation of reacting flows are demonstrated for a selected range of conditions, fuels, and applications. A detailed dataset for the well-known gaseous fuels, methane and ethylene, is provided and used to verify the experimental approach. Furthermore, application for liquid fuels and fuel components important for technical combustors like gas turbines and engines is demonstrated. Besides the detailed investigation of novel fuels and fuel components, the wide range of operation conditions gives access to extended combustion topics, such as super rich conditions at high temperature important for gasification processes, or the peroxy chemistry governing the low temperature oxidation regime. These demonstrations are accompanied by a first kinetic modeling approach, examining the opportunities for model validation purposes.

  13. Modeling pulsed excitation for gas-phase laser diagnostics

    International Nuclear Information System (INIS)

    Settersten, Thomas B.; Linne, Mark A.

    2002-01-01

    Excitation dynamics for pulsed optical excitation are described with the density-matrix equations and the rate equations for a two-level system. A critical comparison of the two descriptions is made with complete and consistent formalisms that are amenable to the modeling of applied laser-diagnostic techniques. General solutions, resulting from numerical integration of the differential equations describing the excitation process, are compared for collisional conditions that range from the completely coherent limit to the steady-state limit, for which the two formalisms are identical. This analysis demonstrates the failure of the rate equations to correctly describe the transient details of the excitation process outside the steady-state limit. However, reasonable estimates of the resultant population are obtained for nonsaturating (linear) excitation. This comparison provides the laser diagnostician with the means to evaluate the appropriate model for excitation through a simple picture of the breakdown of the rate-equation validity

  14. Gas-phase optical fiber photocatalytic reactors for indoor air application: a preliminary study on performance indicators

    Science.gov (United States)

    Palmiste, Ü.; Voll, H.

    2017-10-01

    The development of advanced air cleaning technologies aims to reduce building energy consumption by reduction of outdoor air flow rates while keeping the indoor air quality at an acceptable level by air cleaning. Photocatalytic oxidation is an emerging technology for gas-phase air cleaning that can be applied in a standalone unit or a subsystem of a building mechanical ventilation system. Quantitative information on photocatalytic reactor performance is required to evaluate the technical and economic viability of the advanced air cleaning by PCO technology as an energy conservation measure in a building air conditioning system. Photocatalytic reactors applying optical fibers as light guide or photocatalyst coating support have been reported as an approach to address the current light utilization problems and thus, improve the overall efficiency. The aim of the paper is to present a preliminary evaluation on continuous flow optical fiber photocatalytic reactors based on performance indicators commonly applied for air cleaners. Based on experimental data, monolith-type optical fiber reactor performance surpasses annular-type optical fiber reactors in single-pass removal efficiency, clean air delivery rate and operating cost efficiency.

  15. Gas phase photocatalytic water splitting in silicon based µ-reactors

    DEFF Research Database (Denmark)

    Dionigi, Fabio; Vesborg, Peter Christian Kjærgaard

    cocatalyst and loaded with Rh, Pt, Cr2O3/Rh, Cr2O3/Pt, and Rh–Cr mixed oxide was used for this study and the results are compared with their photocatalytic activities. The water splitting back reaction has been tested both in the dark and under illumination and the results clearly show how the water...... to the products detection using μ-reactors. In particular a new kind of μ-reactor that has a Pyrex lid on both sides is presented. With this reactor is possible to measure the absorbance of the materials deposited inside the μ-reactor and to combine optical measurements and spectroscopy with the detection...

  16. Predicting dermal absorption of gas-phase chemicals: transient model development, evaluation, and application

    DEFF Research Database (Denmark)

    Gong, M.; Zhang, Y.; Weschler, Charles J.

    2014-01-01

    A transient model is developed to predict dermal absorption of gas-phase chemicals via direct air-to-skin-to-blood transport under non-steady-state conditions. It differs from published models in that it considers convective mass-transfer resistance in the boundary layer of air adjacent to the skin....... Results calculated with this transient model are in good agreement with the limited experimental results that are available for comparison. The sensitivity of the modeled estimates to key parameters is examined. The model is then used to estimate air-to-skin-to-blood absorption of six phthalate esters...

  17. Application of 'Hydration Model' to evaluate gas phase transfer of ruthenium and technetium from reprocessing solutions

    International Nuclear Information System (INIS)

    Sasahira, Akira; Hoshikawa, Tadahiro; Kamoshida, Mamoru; Kawamura, Fumio

    1994-01-01

    In order to evaluate the amounts of gas phase transferred ruthenium (Ru), and technetium (Tc), simulations were made for the continuous evaporator used in a reprocessing plant to concentrate high level liquid waste. The concentrations and activities of nitric acid and water, which controlled the reaction rate and gas-liquid equilibrium in the evaporator solution, were evaluated using the previously developed 'Hydration Model'. When the feed solution contained 2.7 M (=mol/dm 3 ) of nitric acid, the nitric acid concentration in the evaporator solution reached its maximum at the concentration factor (CF) of 6 (CF: concentration ratio of FPs in evaporator and feed solutions). The activities of nitric acid and water were saturated at values of 0.01 and 0.43, respectively, after the CF reached 6. The simulation predicted decontamination factors DFs of 2x10 5 and 8x10 3 for Ru and Tc, respectively, for a typical evaporation conditions with an operational pressure of 6,700 Pa, and FPs of 0.02 to 1.4 M. The simulation results agreed with the verification experiment within a factor of 2 for the amount of gas-phase transferred Ru during evaporation. The factor for the amount of gas-phase transferred Tc was estimated as 5 from the measurement error in the gas-liquid equilibrium constant. (author)

  18. Modeling of gas-phase chemistry in the chemical vapor deposition of polysilicon in a cold wall system

    Energy Technology Data Exchange (ETDEWEB)

    Toprac, A.J.; Edgar, T.F.; Trachtenberg, I. (Univ. of Texas, Austin, TX (United States). Dept. of Chemical Engineering)

    1993-06-01

    The relative contribution of gas-phase chemistry to deposition processes is an important issue both from the standpoint of operation and modeling of these processes. In polysilicon deposition from thermally activated silane in a cold wall rapid thermal chemical vapor deposition (RTCVD) system, the relative contribution of gas-phase chemistry to the overall deposition rate was examined by a mass-balance model. Evaluating the process at conditions examined experimentally, the model indicated that gas-phase reactions may be neglected to good accuracy in predicting polysilicon deposition rate. The model also provided estimates of the level of gas-phase generated SiH[sub 2] associated with deposition on the cold-process chamber walls.

  19. CASCADER: An m-chain gas-phase radionuclide transport and fate model

    International Nuclear Information System (INIS)

    Cawlfield, D.E.; Been, K.B.; Emer, D.F.; Lindstrom, F.T.; Shott, G.J.

    1993-06-01

    Chemicals and radionuclides move either in the gas-phase, liquid-phase, or both phases in soils. They may be acted upon by either biological or abiotic processes through advection and/or diffusion. Furthermore, parent and daughter radionuclides may decay as they are transported in the soil. This is volume two to the CASCADER series, titled CASCADR8. It embodies the concepts presented in volume one of this series. To properly understand how the CASCADR8 model works, the reader should read volume one first. This volume presents the input and output file structure for CASCADR8, and a set of realistic scenarios for buried sources of radon gas

  20. CASCADER: An M-chain gas-phase radionuclide transport and fate model

    International Nuclear Information System (INIS)

    Cawlfield, D.E.; Emer, D.F.; Lindstrom, F.T.; Shott, G.J.

    1993-09-01

    Chemicals and radionuclides move either in the gas-phase, liquid-phase, or both phases in soils. They may be acted upon by either biological or abiotic processes through advection and/or dispersion. Additionally during the transport of parent and daughter radionuclides in soil, radionuclide decay may occur. This version of CASCADER called CASCADR9 starts with the concepts presented in volumes one and three of this series. For a proper understanding of how the model works, the reader should read volume one first. Also presented in this volume is a set of realistic scenarios for buried sources of radon gas, and the input and output file structure for CASCADER9

  1. Atmospheric pressure flow reactor: Gas phase chemical kinetics under tropospheric conditions without wall effects

    Science.gov (United States)

    Koontz, Steven L. (Inventor); Davis, Dennis D. (Inventor)

    1991-01-01

    A flow reactor for simulating the interaction in the troposphere is set forth. A first reactant mixed with a carrier gas is delivered from a pump and flows through a duct having louvers therein. The louvers straighten out the flow, reduce turbulence and provide laminar flow discharge from the duct. A second reactant delivered from a source through a pump is input into the flowing stream, the second reactant being diffused through a plurality of small diffusion tubes to avoid disturbing the laminar flow. The commingled first and second reactants in the carrier gas are then directed along an elongated duct where the walls are spaced away from the flow of reactants to avoid wall interference, disturbance or turbulence arising from the walls. A probe connected with a measuring device can be inserted through various sampling ports in the second duct to complete measurements of the first and second reactants and the product of their reaction at selected XYZ locations relative to the flowing system.

  2. Liquid-gas phase transition in strange hadronic matter with relativistic models

    Science.gov (United States)

    Torres, James R.; Gulminelli, F.; Menezes, Débora P.

    2016-02-01

    Background: The advent of new dedicated experimental programs on hyperon physics is rapidly boosting the field, and the possibility of synthesizing multiple strange hypernuclei requires the addition of the strangeness degree of freedom to the models dedicated to nuclear structure and nuclear matter studies at low energy. Purpose: We want to settle the influence of strangeness on the nuclear liquid-gas phase transition. Because of the large uncertainties concerning the hyperon sector, we do not aim at a quantitative estimation of the phase diagram but rather at a qualitative description of the phenomenology, as model independent as possible. Method: We analyze the phase diagram of low-density matter composed of neutrons, protons, and Λ hyperons using a relativistic mean field (RMF) model. We largely explore the parameter space to pin down generic features of the phase transition, and compare the results to ab initio quantum Monte Carlo calculations. Results: We show that the liquid-gas phase transition is only slightly quenched by the addition of hyperons. Strangeness is seen to be an order parameter of the phase transition, meaning that dilute strange matter is expected to be unstable with respect to the formation of hyperclusters. Conclusions: More quantitative results within the RMF model need improved functionals at low density, possibly fitted to ab initio calculations of nuclear and Λ matter.

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

    Science.gov (United States)

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

    2010-01-01

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

  4. Reactor for tracking catalyst nanoparticles in liquid at high temperature under a high-pressure gas phase with X-ray absorption spectroscopy

    Science.gov (United States)

    Nguyen, Luan; Tao, Franklin Feng

    2018-02-01

    Structure of catalyst nanoparticles dispersed in liquid phase at high temperature under gas phase of reactant(s) at higher pressure (≥5 bars) is important for fundamental understanding of catalytic reactions performed on these catalyst nanoparticles. Most structural characterizations of a catalyst performing catalysis in liquid at high temperature under gas phase at high pressure were performed in an ex situ condition in terms of characterizations before or after catalysis since, from technical point of view, access to the catalyst nanoparticles during catalysis in liquid phase at high temperature under high pressure reactant gas is challenging. Here we designed a reactor which allows us to perform structural characterization using X-ray absorption spectroscopy including X-ray absorption near edge structure spectroscopy and extended X-ray absorption fine structure spectroscopy to study catalyst nanoparticles under harsh catalysis conditions in terms of liquid up to 350 °C under gas phase with a pressure up to 50 bars. This reactor remains nanoparticles of a catalyst homogeneously dispersed in liquid during catalysis and X-ray absorption spectroscopy characterization.

  5. Reactor for tracking catalyst nanoparticles in liquid at high temperature under a high-pressure gas phase with X-ray absorption spectroscopy.

    Science.gov (United States)

    Nguyen, Luan; Tao, Franklin Feng

    2018-02-01

    Structure of catalyst nanoparticles dispersed in liquid phase at high temperature under gas phase of reactant(s) at higher pressure (≥5 bars) is important for fundamental understanding of catalytic reactions performed on these catalyst nanoparticles. Most structural characterizations of a catalyst performing catalysis in liquid at high temperature under gas phase at high pressure were performed in an ex situ condition in terms of characterizations before or after catalysis since, from technical point of view, access to the catalyst nanoparticles during catalysis in liquid phase at high temperature under high pressure reactant gas is challenging. Here we designed a reactor which allows us to perform structural characterization using X-ray absorption spectroscopy including X-ray absorption near edge structure spectroscopy and extended X-ray absorption fine structure spectroscopy to study catalyst nanoparticles under harsh catalysis conditions in terms of liquid up to 350 °C under gas phase with a pressure up to 50 bars. This reactor remains nanoparticles of a catalyst homogeneously dispersed in liquid during catalysis and X-ray absorption spectroscopy characterization.

  6. A simulation model for the analysis of Space Station gas-phase trace contaminants

    Science.gov (United States)

    Brewer, Dana A.; Hall, John B., Jr.

    1987-01-01

    A simulation model for the analysis of gas-phase trace contaminants in the cabin air of the NASA Space Station Reference Configuration was developed at the NASA Langley Research Center. The model predicts changes in trace contaminant concentrations from both physical and chemical sources and sinks as a function of time. Simulations were performed in which values for relative humidity, temperature, radiation intensity, pressure, and initial species concentrations were constrained to values for these parameters measured and modeled in the continental tropics at the earth's surface. Species concentrations simulated using the model compared favorably with concentrations in the continental tropics which demonstrated that the chemical mechanism in the trace contaminant model approximates changes in atmospheric species concentrations. The sensitivity of initial species concentrations to producing changes in additional species concentrations was also assessed. Results from the model indicated that chemical reactions will be important in determining the composition of cabin air in the Space Station. It is anticipated that the trace contaminant model will be useful in assessing the impact of experiments and commercial operations on the composition of the cabin air in the Space Station.

  7. Inferring gas-phase metallicity gradients of galaxies at the seeing limit: a forward modelling approach

    Science.gov (United States)

    Carton, David; Brinchmann, Jarle; Shirazi, Maryam; Contini, Thierry; Epinat, Benoît; Erroz-Ferrer, Santiago; Marino, Raffaella A.; Martinsson, Thomas P. K.; Richard, Johan; Patrício, Vera

    2017-06-01

    We present a method to recover the gas-phase metallicity gradients from integral field spectroscopic (IFS) observations of barely resolved galaxies. We take a forward modelling approach and compare our models to the observed spatial distribution of emission-line fluxes, accounting for the degrading effects of seeing and spatial binning. The method is flexible and is not limited to particular emission lines or instruments. We test the model through comparison to synthetic observations and use downgraded observations of nearby galaxies to validate this work. As a proof of concept, we also apply the model to real IFS observations of high-redshift galaxies. From our testing, we show that the inferred metallicity gradients and central metallicities are fairly insensitive to the assumptions made in the model and that they are reliably recovered for galaxies with sizes approximately equal to the half width at half-maximum of the point spread function. However, we also find that the presence of star-forming clumps can significantly complicate the interpretation of metallicity gradients in moderately resolved high-redshift galaxies. Therefore, we emphasize that care should be taken when comparing nearby well-resolved observations to high-redshift observations of partially resolved galaxies.

  8. Modeled occupational exposures to gas-phase medical laser-generated air contaminants.

    Science.gov (United States)

    Lippert, Julia F; Lacey, Steven E; Jones, Rachael M

    2014-01-01

    Exposure monitoring data indicate the potential for substantive exposure to laser-generated air contaminants (LGAC); however the diversity of medical lasers and their applications limit generalization from direct workplace monitoring. Emission rates of seven previously reported gas-phase constituents of medical laser-generated air contaminants (LGAC) were determined experimentally and used in a semi-empirical two-zone model to estimate a range of plausible occupational exposures to health care staff. Single-source emission rates were generated in an emission chamber as a one-compartment mass balance model at steady-state. Clinical facility parameters such as room size and ventilation rate were based on standard ventilation and environmental conditions required for a laser surgical facility in compliance with regulatory agencies. All input variables in the model including point source emission rates were varied over an appropriate distribution in a Monte Carlo simulation to generate a range of time-weighted average (TWA) concentrations in the near and far field zones of the room in a conservative approach inclusive of all contributing factors to inform future predictive models. The concentrations were assessed for risk and the highest values were shown to be at least three orders of magnitude lower than the relevant occupational exposure limits (OELs). Estimated values do not appear to present a significant exposure hazard within the conditions of our emission rate estimates.

  9. Source characterization and exposure modeling of gas-phase polycyclic aromatic hydrocarbon (PAH) concentrations in Southern California

    Science.gov (United States)

    Masri, Shahir; Li, Lianfa; Dang, Andy; Chung, Judith H.; Chen, Jiu-Chiuan; Fan, Zhi-Hua (Tina); Wu, Jun

    2018-03-01

    Airborne exposures to polycyclic aromatic hydrocarbons (PAHs) are associated with adverse health outcomes. Because personal air measurements of PAHs are labor intensive and costly, spatial PAH exposure models are useful for epidemiological studies. However, few studies provide adequate spatial coverage to reflect intra-urban variability of ambient PAHs. In this study, we collected 39-40 weekly gas-phase PAH samples in southern California twice in summer and twice in winter, 2009, in order to characterize PAH source contributions and develop spatial models that can estimate gas-phase PAH concentrations at a high resolution. A spatial mixed regression model was constructed, including such variables as roadway, traffic, land-use, vegetation index, commercial cooking facilities, meteorology, and population density. Cross validation of the model resulted in an R2 of 0.66 for summer and 0.77 for winter. Results showed higher total PAH concentrations in winter. Pyrogenic sources, such as fossil fuels and diesel exhaust, were the most dominant contributors to total PAHs. PAH sources varied by season, with a higher fossil fuel and wood burning contribution in winter. Spatial autocorrelation accounted for a substantial amount of the variance in total PAH concentrations for both winter (56%) and summer (19%). In summer, other key variables explaining the variance included meteorological factors (9%), population density (15%), and roadway length (21%). In winter, the variance was also explained by traffic density (16%). In this study, source characterization confirmed the dominance of traffic and other fossil fuel sources to total measured gas-phase PAH concentrations while a spatial exposure model identified key predictors of PAH concentrations. Gas-phase PAH source characterization and exposure estimation is of high utility to epidemiologist and policy makers interested in understanding the health impacts of gas-phase PAHs and strategies to reduce emissions.

  10. A Skeletal, Gas Phase, Finite Rate, Chemical Kinetics Mechanism for Modeling the Deflagration of Ammonium Perchlorate - Hydroxyl-Terminated Polybutadiene Composite Propellants

    Science.gov (United States)

    2016-04-01

    ABSTRACT A (full) detailed, gas-phase, finite-rate chemical kinetics mechanism for representing the combustion- chemistry -associated ammonium...chemical kinetics mechanism for modeling the gas-phase reaction chemistry associated with AP’s combustion had a number of questionably parameterized rate...deflagration. 7. Summary and Conclusions A (full) detailed, gas-phase, finite-rate chemical kinetics mechanism for representing the combustion chemistry

  11. A hybrid formalism of aerosol gas phase interaction for 3-D global models

    Science.gov (United States)

    Benduhn, F.

    2009-04-01

    Aerosol chemical composition is a relevant factor to the global climate system with respect to both atmospheric chemistry and the aerosol direct and indirect effects. Aerosol chemical composition determines the capacity of aerosol particles to act as cloud condensation nuclei both explicitly via particle size and implicitly via the aerosol hygroscopic property. Due to the primary role of clouds in the climate system and the sensitivity of cloud formation and radiative properties to the cloud droplet number it is necessary to determine with accuracy the chemical composition of the aerosol. Dissolution, although a formally fairly well known process, may be subject to numerically prohibitive properties that result from the chemical interaction of the species engaged. So-far approaches to model the dissolution of inorganics into the aerosol liquid phase in the framework of a 3-D global model were based on an equilibrium, transient or hybrid equilibrium-transient approach. All of these methods present the disadvantage of a priori assumptions with respect to the mechanism and/or are numerically not manageable in the context of a global climate system model. In this paper a new hybrid formalism to aerosol gas phase interaction is presented within the framework of the H2SO4/HNO3/HCl/NH3 system and a modal approach of aerosol size discretisation. The formalism is distinct from prior hybrid approaches in as much as no a priori assumption on the nature of the regime a particular aerosol mode is in is made. Whether a particular mode is set to be in the equilibrium or the transitory regime is continuously determined during each time increment against relevant criteria considering the estimated equilibration time interval and the interdependence of the aerosol modes relative to the partitioning of the dissolving species. Doing this the aerosol composition range of numerical stiffness due to species interaction during transient dissolution is effectively eluded, and the numerical

  12. Development of a membrane-assisted fluidized bed reactor - 1 - Gas phase back-mixing and bubble-to-emulsion phase mass transfer using tracer injection and ultrasound experiments

    NARCIS (Netherlands)

    Deshmukh, S.A.R.K.; Laverman, J.A.; Cents, A.H.G.; van Sint Annaland, M.; Kuipers, J.A.M.

    2005-01-01

    A small laboratory-scale membrane-assisted fluidized bed reactor (MAFBR) was constructed in order to experimentally demonstrate the benefits of this reactor concept, especially the enhanced bubble-to-emulsion phase mass transfer and the reduced overall axial gas phase back-mixing, due to the

  13. Techniques in Gas-Phase Thermolyses. Part 6. Pulse Pyrolysis: Gas Kinetic Studies in an Inductively Heated Flow Reactor

    DEFF Research Database (Denmark)

    Egsgaard, Helge; Bo, P.; Carlsen, Lars

    1985-01-01

    A prototype of an inductively heated flow reactor for gas kinetic studies is presented. The applicability of the system, which is based on a direct coupling between the reactor and the ion source of a mass spectrometer, is illustrated by investigations of a series of simple bond fission reactions...

  14. Gas phase ion chemistry

    CERN Document Server

    Bowers, Michael T

    1979-01-01

    Gas Phase Ion Chemistry, Volume 2 covers the advances in gas phase ion chemistry. The book discusses the stabilities of positive ions from equilibrium gas-phase basicity measurements; the experimental methods used to determine molecular electron affinities, specifically photoelectron spectroscopy, photodetachment spectroscopy, charge transfer, and collisional ionization; and the gas-phase acidity scale. The text also describes the basis of the technique of chemical ionization mass spectrometry; the energetics and mechanisms of unimolecular reactions of positive ions; and the photodissociation

  15. Enantioselective supramolecular devices in the gas phase. Resorcin[4]arene as a model system

    Directory of Open Access Journals (Sweden)

    Caterina Fraschetti

    2012-04-01

    Full Text Available This review describes the state-of-art in the field of the gas-phase reactivity of diastereomeric complexes formed between a chiral artificial receptor and a biologically active molecule. The presented experimental approach is a ligand-displacement reaction carried out in a nano ESI-FT-ICR instrument, supported by a thermodynamic MS-study and molecular-mechanics and molecular-dynamics (MM/MD computational techniques. The noncovalent ion–molecule complexes are ideal for the study of chiral recognition in the absence of complicating solvent and counterion effects.

  16. Efficient Compact Micro DBD Plasma Reactor for Ozone Generation for Industrial Application in Liquid and Gas Phase Systems

    OpenAIRE

    Kuvshinov; D.; Siswanto; A.; Lozano-Parada; J.; Zimmerman; W. B.

    2014-01-01

    Ozone is well known as a powerful, fast reacting oxidant. Ozone based processes produce no by-product residual as non-reacted ozone decomposes to molecular oxygen. Therefore an application of ozone is widely accepted as one of the main approaches for a Sustainable and Clean Technologies development. There are number of technologies which require ozone to be delivered to specific points of a production network or reactors construction. Due to space constraints, high reactivity and short li...

  17. An in situ spatially resolved analytical technique to simultaneously probe gas phase reactions and temperature within the packed bed of a plug flow reactor.

    Science.gov (United States)

    Touitou, Jamal; Burch, Robbie; Hardacre, Christopher; McManus, Colin; Morgan, Kevin; Sá, Jacinto; Goguet, Alexandre

    2013-05-21

    This paper reports the detailed description and validation of a fully automated, computer controlled analytical method to spatially probe the gas composition and thermal characteristics in packed bed systems. As an exemplar, we have examined a heterogeneously catalysed gas phase reaction within the bed of a powdered oxide supported metal catalyst. The design of the gas sampling and the temperature recording systems are disclosed. A stationary capillary with holes drilled in its wall and a moveable reactor coupled with a mass spectrometer are used to enable sampling and analysis. This method has been designed to limit the invasiveness of the probe on the reactor by using the smallest combination of thermocouple and capillary which can be employed practically. An 80 μm (O.D.) thermocouple has been inserted in a 250 μm (O.D.) capillary. The thermocouple is aligned with the sampling holes to enable both the gas composition and temperature profiles to be simultaneously measured at equivalent spatially resolved positions. This analysis technique has been validated by studying CO oxidation over a 1% Pt/Al2O3 catalyst and the spatial resolution profiles of chemical species concentrations and temperature as a function of the axial position within the catalyst bed are reported.

  18. Modelling of non-catalytic reactors in a gas-solid trickle flow reactor: Dry, regenerative flue gas desulphurization using a silica-supported copper oxide sorbent

    NARCIS (Netherlands)

    Kiel, J.H.A.; Kiel, J.H.A.; Prins, W.; van Swaaij, Willibrordus Petrus Maria

    1992-01-01

    A one-dimensional, two-phase dispersed plug flow model has been developed to describe the steady-state performance of a relatively new type of reactor, the gas-solid trickle flow reactor (GSTFR). In this reactor, an upward-flowing gas phase is contacted with as downward-flowing dilute solids phase

  19. Multi-target QSPR modeling for simultaneous prediction of multiple gas-phase kinetic rate constants of diverse chemicals

    Science.gov (United States)

    Basant, Nikita; Gupta, Shikha

    2018-03-01

    The reactions of molecular ozone (O3), hydroxyl (•OH) and nitrate (NO3) radicals are among the major pathways of removal of volatile organic compounds (VOCs) in the atmospheric environment. The gas-phase kinetic rate constants (kO3, kOH, kNO3) are thus, important in assessing the ultimate fate and exposure risk of atmospheric VOCs. Experimental data for rate constants are not available for many emerging VOCs and the computational methods reported so far address a single target modeling only. In this study, we have developed a multi-target (mt) QSPR model for simultaneous prediction of multiple kinetic rate constants (kO3, kOH, kNO3) of diverse organic chemicals considering an experimental data set of VOCs for which values of all the three rate constants are available. The mt-QSPR model identified and used five descriptors related to the molecular size, degree of saturation and electron density in a molecule, which were mechanistically interpretable. These descriptors successfully predicted three rate constants simultaneously. The model yielded high correlations (R2 = 0.874-0.924) between the experimental and simultaneously predicted endpoint rate constant (kO3, kOH, kNO3) values in test arrays for all the three systems. The model also passed all the stringent statistical validation tests for external predictivity. The proposed multi-target QSPR model can be successfully used for predicting reactivity of new VOCs simultaneously for their exposure risk assessment.

  20. Implementation and evaluation of online gas-phase chemistry within a regional climate model (RegCM-CHEM4)

    Energy Technology Data Exchange (ETDEWEB)

    Shalaby, A. K.; Zakey, A. S.; Tawfik, A. B.; Solmon, F.; Giorgi, Filippo; Stordal, F.; Sillman, S.; Zaveri, Rahul A.; Steiner, A. L.

    2012-05-22

    The RegCM-CHEM4 is a new online climate-chemistry model based on the International Centre for Theoretical Physics (ICTP) regional climate model (RegCM4). Tropospheric gas-phase chemistry is integrated into the climate model using the condensed version of the Carbon Bond Mechanism (CBM-Z; Zaveri and Peters, 1999) with a fast solver based on radical balances. We evaluate the model over Continental Europe for two different time scales: (1) an event-based analysis of the ozone episode associated with the heat wave of August 2003 and (2) a climatological analysis of a sixyear simulation (2000-2005). For the episode analysis, model simulations show good agreement with European Monitoring and Evaluation Program (EMEP) observations of hourly ozone over different regions in Europe and capture ozone concentrations during and after the August 2003 heat wave event. For long-term climate simulations, the model captures the seasonal cycle of ozone concentrations with some over prediction of ozone concentrations in non-heat wave summers. Overall, the ozone and ozone precursor evaluation shows the feasibility of using RegCM-CHEM4 for decadal-length simulations of chemistry-climate interactions.

  1. Implementation and evaluation of online gas-phase chemistry within a regional climate model (RegCM-CHEM4

    Directory of Open Access Journals (Sweden)

    A. Shalaby

    2012-05-01

    Full Text Available The RegCM-CHEM4 is a new online climate-chemistry model based on the International Centre for Theoretical Physics (ICTP regional climate model (RegCM4. Tropospheric gas-phase chemistry is integrated into the climate model using the condensed version of the Carbon Bond Mechanism (CBM-Z; Zaveri and Peters, 1999 with a fast solver based on radical balances. We evaluate the model over continental Europe for two different time scales: (1 an event-based analysis of the ozone episode associated with the heat wave of August 2003 and (2 a climatological analysis of a six-year simulation (2000–2005. For the episode analysis, model simulations show good agreement with European Monitoring and Evaluation Programme (EMEP observations of hourly ozone over different regions in Europe and capture ozone concentrations during and after the summer 2003 heat wave event. For long-term climate simulations, the model captures the seasonal cycle of ozone concentrations with some over prediction of ozone concentrations in non-heat wave summers. Overall, the ozone and ozone precursor evaluation shows the feasibility of using RegCM-CHEM4 for decadal-length simulations of chemistry-climate interactions.

  2. Degradation of gas-phase organic contaminants via nitrogen-embedded one-dimensional rod-shaped titania in a plug-flow reactor.

    Science.gov (United States)

    Jo, Wan-Kuen; Kang, Hyun-Jung; Chun, Ho-Hwan

    2014-01-01

    In this study, one-dimensional rod-shaped titania (RST) and nitrogen-doped RST (N-RST) with different ratios of N to Ti were prepared using a hydrothermal method and their applications for purification of indoor toxic organic contaminants in a plug-flow reactor were examined under visible or ultraviolet (UV) irradiation. The surface characteristics of as-prepared photocatalysts were investigated by transmission electron microscopy (TEM), X-ray diffraction (XRD), and UV-visible spectroscopy. The TEM images revealed that both pure RSTs and N-RSTs displayed uniform and nanorod-shaped structures. XRD revealed that the photocatalysts had crystalline TiO2. The UV-visible spectra demonstrated that the N-RSTs could be activated in the visible region. In most cases, N-RSTs showed higher degradation efficiencies than pure RSTs under visible-light and UV irradiation. N-RSTs with a N-to-Ti ratio of 0.5 exhibited the highest degradation efficiencies of benzene, toluene, ethyl benzene, and o-xylene (BTEX), suggesting the presence of an optimal N-to-Ti ratio for preparation of N-RSTs. In addition, the average degradation efficiencies of BTEX determined for the N-RSTs with a N-to-Ti ratio of 0.5 under visible-light irradiation for the lowest initial concentration (IC, 0.1 ppm) were 19%, 53%, 85%, and 92%, respectively, while the degradation efficiencies for the highest IC (2.0 ppm) were 2%, 8%, 17%, and 33%. These values decreased as the stream flow rate increased. Overall, the as-prepared N-RSTs could be effectively applied for degradation of toxic gas-phase organic contaminants under visible-light as well as UV irradiation.

  3. Dynamic Modeling for the Design and Cyclic Operation of an Atomic Layer Deposition (ALD) Reactor

    OpenAIRE

    Travis, Curtisha; Adomaitis, Raymond

    2013-01-01

    A laboratory-scale atomic layer deposition (ALD) reactor system model is derived for alumina deposition using trimethylaluminum and water as precursors. Model components describing the precursor thermophysical properties, reactor-scale gas-phase dynamics and surface reaction kinetics derived from absolute reaction rate theory are integrated to simulate the complete reactor system. Limit-cycle solutions defining continuous cyclic ALD reactor operation are computed with a fixed point algorithm ...

  4. Development of Monopole Interaction Models for Ionic Compounds. Part I: Estimation of Aqueous Henry's Law Constants for Ions and Gas Phase pKa Values for Acidic Compounds.

    Science.gov (United States)

    Hilal, S H; Saravanaraj, A N; Carreira, L A

    2014-02-01

    The SPARC (SPARC Performs Automated Reasoning in Chemistry) physicochemical mechanistic models for neutral compounds have been extended to estimate Henry's Law Constant (HLC) for charged species by incorporating ionic electrostatic interaction models. Combinations of absolute aqueous pKa values, relative pKa values in the gas phase, and aqueous HLC for neutral compounds have been used to develop monopole interaction models that quantify the energy differences upon moving an ionic solute molecule from the gas phase to the liquid phase. Inter-molecular interaction energies were factored into mechanistic contributions of monopoles with polarizability, dipole, H-bonding, and resonance. The monopole ionic models were validated by a wide range of measured gas phase pKa data for 450 acidic compounds. The RMS deviation error and R(2) for the OH, SH, CO2 H, CH3 and NR2 acidic reaction centers (C) were 16.9 kcal/mol and 0.87, respectively. The calculated HLCs of ions were compared to the HLCs of 142 ions calculated by quantum mechanics. Effects of inter-molecular interaction of the monopoles with polarizability, dipole, H-bonding, and resonance on acidity of the solutes in the gas phase are discussed. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Modeling-gas phase reactions in indoor environments using computational fluid dynamics

    DEFF Research Database (Denmark)

    Sørensen, Dan Nørtoft; Weschler, Charles J.

    2002-01-01

    This CFD modeling study examines the concentrations of two gaseous compounds that react in an indoor setting to produce a hypothetical product. The reactants are ozone and either d-limonene or alpha-terpinene (which reacts with ozone about 40 times faster than d-limonene). In addition to two diff...

  6. Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides.

    Science.gov (United States)

    Verstraelen, Toon; Pauwels, Ewald; De Proft, Frank; Van Speybroeck, Veronique; Geerlings, Paul; Waroquier, Michel

    2012-02-14

    The concept of the atomic charge is extensively used to model the electrostatic properties of proteins. Atomic charges are not only the basis for the electrostatic energy term in biomolecular force fields but are also derived from quantum mechanical computations on protein fragments to get more insight into their electronic structure. Unfortunately there are many atomic charge schemes which lead to significantly different results, and it is not trivial to determine which scheme is most suitable for biomolecular studies. Therefore, we present an extensive methodological benchmark using a selection of atomic charge schemes [Mulliken, natural, restrained electrostatic potential, Hirshfeld-I, electronegativity equalization method (EEM), and split-charge equilibration (SQE)] applied to two sets of penta-alanine conformers. Our analysis clearly shows that Hirshfeld-I charges offer the best compromise between transferability (robustness with respect to conformational changes) and the ability to reproduce electrostatic properties of the penta-alanine. The benchmark also considers two charge equilibration models (EEM and SQE), which both clearly fail to describe the locally charged moieties in the zwitterionic form of penta-alanine. This issue is analyzed in detail because charge equilibration models are computationally much more attractive than the Hirshfeld-I scheme. Based on the latter analysis, a straightforward extension of the SQE model is proposed, SQE+Q(0), that is suitable to describe biological systems bearing many locally charged functional groups.

  7. Mass transport models for a single particle in gas phase propylene polymerization

    NARCIS (Netherlands)

    Parasu Veera, U.

    2003-01-01

    Olefin polymerisation on heterogeneous catalysts is gaining importance due to widening of the polymer properties window. The supported active catalyst on the heterogeneous particle reacts with the monomer and produces polymer. Polymeric flow (PF) model is relatively simple and assume that particle

  8. Gas phase and aerosol model simulations in the greater Athens area

    Science.gov (United States)

    Bossioli, E.; Tombrou, M.; Dandou, A.

    2003-04-01

    This study analyzes air quality data provided by numerical simulations for the Greater Athens Area (GAA) using the latest release of the emission inventory (industry, traffic, off road activities, airport, railway, harbor). The three-dimensional photochemical Urban Airshed Model (UAM-V) was coupled with the meteorological Mesoscale Model (MM5). All the simulated days favored high concentration levels of air pollutants. The concentrations of the air pollutants produced by the simulations were compared with routine measurements from the operating stations of the existing air pollution monitor network in Athens. The comparison revealed good agreement for the stations sited in the center of Athens while the observed discrepancies in a few suburban stations could be explained by the fact that few sectors (e.g. biogenic) are not included in the Athens emission inventory. Moreover, the importance of the VOCs reactivity on photochemical modeling, especially on ozone productivity, was investigated after constructing various speciation profiles of the VOCs emissions in agreement with the different land uses (urban, semi-urban). These profiles were derived from a large number of VOC species (about 200) contained in detailed emission inventories. Furthermore, the role of biogenic emissions was examined by incorporating the rural environments. Finally, a modeling contribution to the aerosols’ concentration levels in the Greater Athens Area is attempted using the three dimensional Regional Modeling System for Aerosols and Deposition (REMSAD). The aerosol distribution/deposition and toxic chemistry is examined, making use of the emissions of particulate matter included in the emission inventory such as PM, NH3 and toxics (Hg, Pb, Zn, As, Cu). Further simulations are performed by considering changes in the PM speciation. Finally, the correlation between the gaseous pollutants and the aerosol species is performed in order to provide important conclusions in areas or time

  9. Dipole saturated absorption modeling in gas phase: Dealing with a Gaussian beam

    Science.gov (United States)

    Dupré, Patrick

    2018-01-01

    With the advent of new accurate and sensitive spectrometers, cf. combining optical cavities (for absorption enhancement), the requirement for reliable molecular transition modeling is becoming more pressing. Unfortunately, there is no trivial approach which can provide a definitive formalism allowing us to solve the coupled systems of equations associated with nonlinear absorption. Here, we propose a general approach to deal with any spectral shape of the electromagnetic field interacting with a molecular species under saturation conditions. The development is specifically applied to Gaussian-shaped beams. To make the analytical expressions tractable, approximations are proposed. Finally, two or three numerical integrations are required for describing the Lamb-dip profile. The implemented model allows us to describe the saturated absorption under low pressure conditions where the broadening by the transit-time may dominate the collision rates. The model is applied to two specific overtone transitions of the molecular acetylene. The simulated line shapes are discussed versus the collision and the transit-time rates. The specific collisional and collision-free regimes are illustrated, while the Rabi frequency controls the intermediate regime. We illustrate how to recover the input parameters by fitting the simulated profiles.

  10. Gas phase ion chemistry

    CERN Document Server

    Bowers, Michael T

    1979-01-01

    Gas Phase Ion Chemistry, Volume 1 covers papers on the advances of gas phase ion chemistry. The book discusses the advances in flow tubes and the measurement of ion-molecule rate coefficients and product distributions; the ion chemistry of the earth's atmosphere; and the classical ion-molecule collision theory. The text also describes statistical methods in reaction dynamics; the state selection by photoion-photoelectron coincidence; and the effects of temperature and pressure in the kinetics of ion-molecule reactions. The energy distribution in the unimolecular decomposition of ions, as well

  11. Gas-Phase Thermolyses

    DEFF Research Database (Denmark)

    Carlsen, Lars; Egsgaard, Helge

    1982-01-01

    The unimolecular gas-phase thermolyses of the four methyl and ethyl monothioacetates (5)–(8) have been studied by the flash vacuum thermolysis–field ionization mass spectrometry technique in the temperature range 883–1 404 K. The types of reactions verified were keten formation, thiono–thiolo rea......The unimolecular gas-phase thermolyses of the four methyl and ethyl monothioacetates (5)–(8) have been studied by the flash vacuum thermolysis–field ionization mass spectrometry technique in the temperature range 883–1 404 K. The types of reactions verified were keten formation, thiono...

  12. Gas-Phase Reactions of Glyceraldehyde and 1,3-Dihydroxyacetone as Models for Levoglucosan Conversion during Biomass Gasification.

    Science.gov (United States)

    Fukutome, Asuka; Kawamoto, Haruo; Saka, Shiro

    2016-04-07

    Levoglucosan, the major intermediate in wood gasification, is decomposed selectively to C1/C2 fragments at 550-600 °C. Kinetic analyses suggest that radical chain mechanisms with the involvement of short-lived carbonyl intermediates explain the lower production of larger fragments. To address this hypothesis, the gas-phase reactivities of glyceraldehyde (Gald), 1,3-dihydroxyacetone (DHA), and glycerol, as simple C3 model compounds, were compared at 400-800 °C under N2 flow at residence times of 0.9-1.4 s. Retro-aldol fragmentation and dehydration proceeded for the pyrolysis of Gald/DHA at 400 °C, far below the 600 °C decomposition point of glycerol. Pyrolysis of Gald/DHA generated exclusively syngas (CO and H2). On the basis of the results of theoretical calculations, the effects of carbonyl intermediates on reactivity were explained by postulating uni- and bimolecular reactions, although the bimolecular reactions became less effective at elevated temperatures. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Gas-phase synthesis and structure of monomeric ZnOH: a model species for metalloenzymes and catalytic surfaces.

    Science.gov (United States)

    Zack, Lindsay N; Sun, Ming; Bucchino, Matthew P; Clouthier, Dennis J; Ziurys, Lucy M

    2012-02-16

    Monomeric ZnOH has been studied for the first time using millimeter and microwave gas-phase spectroscopy. ZnOH is important in surface processes and at the active site of the enzyme carbonic anhydrase. In the millimeter-wave direct-absorption experiments, ZnOH was synthesized by reacting zinc vapor, produced in a Broida-type oven, with water. In the Fourier-transform microwave measurements, ZnOH was produced in a supersonic jet expansion of CH(3)OH and zinc vapor, created by laser ablation. Multiple rotational transitions of six ZnOH isotopologues in their X(2)A' ground states were measured over the frequency range of 22-482 GHz, and splittings due to fine and hyperfine structure were resolved. An asymmetric top pattern was observed in the spectra, showing that ZnOH is bent, indicative of covalent bonding. From these data, spectroscopic constants and an accurate structure were determined. The Zn-O bond length was found to be similar to that in carbonic anhydrase and other model enzyme systems.

  14. Gas phase pulse radiolysis

    International Nuclear Information System (INIS)

    Jonah, C.D.; Andong Liu; Mulac, W.A.

    1987-01-01

    Gas phase pulse radiolysis, a technique which can be used to study many different phenomena in chemistry and physics, is discussed. As a source of small radicals, pulse radiolysis is important to the field of chemistry, particularly to combustion and atmospheric kinetics. The reactions of 1,3-butadiene, allene, ethylene and acetylene with OH are presented. 52 refs., 1 fig., 1 tab

  15. Computational fluid dynamic modeling of fluidized-bed polymerization reactors

    Energy Technology Data Exchange (ETDEWEB)

    Rokkam, Ram [Iowa State Univ., Ames, IA (United States)

    2012-01-01

    Polyethylene is one of the most widely used plastics, and over 60 million tons are produced worldwide every year. Polyethylene is obtained by the catalytic polymerization of ethylene in gas and liquid phase reactors. The gas phase processes are more advantageous, and use fluidized-bed reactors for production of polyethylene. Since they operate so close to the melting point of the polymer, agglomeration is an operational concern in all slurry and gas polymerization processes. Electrostatics and hot spot formation are the main factors that contribute to agglomeration in gas-phase processes. Electrostatic charges in gas phase polymerization fluidized bed reactors are known to influence the bed hydrodynamics, particle elutriation, bubble size, bubble shape etc. Accumulation of electrostatic charges in the fluidized-bed can lead to operational issues. In this work a first-principles electrostatic model is developed and coupled with a multi-fluid computational fluid dynamic (CFD) model to understand the effect of electrostatics on the dynamics of a fluidized-bed. The multi-fluid CFD model for gas-particle flow is based on the kinetic theory of granular flows closures. The electrostatic model is developed based on a fixed, size-dependent charge for each type of particle (catalyst, polymer, polymer fines) phase. The combined CFD model is first verified using simple test cases, validated with experiments and applied to a pilot-scale polymerization fluidized-bed reactor. The CFD model reproduced qualitative trends in particle segregation and entrainment due to electrostatic charges observed in experiments. For the scale up of fluidized bed reactor, filtered models are developed and implemented on pilot scale reactor.

  16. Application of the NOx Reaction Model for Development of Low-NOx Combustion Technology for Pulverized Coals by Using the Gas Phase Stoichiometric Ratio Index

    Directory of Open Access Journals (Sweden)

    Kenji Yamamoto

    2011-03-01

    Full Text Available We previously proposed the gas phase stoichiometric ratio (SRgas as an index to evaluate NOx concentration in fuel-rich flames. The SRgas index was defined as the amount of fuel required for stoichiometric combustion/amount of gasified fuel, where the amount of gasified fuel was the amount of fuel which had been released to the gas phase by pyrolysis, oxidation and gasification reactions. In the present study we found that SRgas was a good index to consider the gas phase reaction mechanism in fuel-rich pulverized coal flames. When SRgas < 1.0, NOx concentration was strongly influenced by the SRgas value. NOx concentration was also calculated by using a reaction model. The model was verified for various coals, particle diameters, reaction times, and initial oxygen concentrations. The most important reactions were gas phase NOx reduction reactions by hydrocarbons. The hydrocarbon concentration was estimated based on SRgas. We also investigated the ratio as an index to develop a new low-NOx combustion technology for pulverized coals. We examined the relation between local SRgas distribution in the fuel-rich region in the low-NOx flame and NOx emissions at the furnace exit, by varying burner structures. The relationship between local SRgas value and local NOx concentration was also examined. When a low-NOx type burner was used, the value of SRgas in the flame was readily decreased. When the local SRgas value was the same, it was difficult to influence the local NOx concentration by changing the burner structure. For staged combustion, the most important item was to design the burner structure and arrangement so that SRgas could be lowered as much as possible just before mixing with staged air.

  17. Modelling of porous biomass pyrolysis in screw reactor

    Science.gov (United States)

    Levin, A. A.; Kozlov, A. N.

    2017-09-01

    This paper is concerned with the development of a model of wood pyrolysis in a screw reactor as the first stage of the multistage gasification process. To prevent clinkering of particles and thermal inhomogeneities, screw-type transportation is used to transport fuel. In order to describe kinetics of pyrolysis and transport of volatiles within the wood particles and their transition to the gas phase we carried out the studies using a complex of synchronous thermal analysis. A detailed numerical modeling of pyrolyzer was performed with the Comsol Multiphysics software which makes it possible to optimize the design and operating parameters of the pyrolysis process in a screw reactor.

  18. Preparation of {sup 183,184}Re samples for modelling a rapid gas phase chemistry of Nielsbohrium (Ns), element 107

    Energy Technology Data Exchange (ETDEWEB)

    Eichler, R.; Gaeggeler, H.W.; Eichler, B.; Tuerler, A. [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1997-09-01

    Chemical gas phase reactions of the heavier group 7 elements in the system O{sub 2}/H{sub 2}O are presumably best suited for a separation of Nielsbohrium from the lighter transactinides. We expect a higher reaction velocity using the more reactive gas system O{sub 3}/H{sub 2}O{sub 2}. For the experimental verification of this idea we prepared {sup 183}Re/{sup 184}Re samples for thermochromatography experiments with both gas systems. (author) 8 refs.

  19. Vibrational Spectroscopy and Gas-Phase Thermochemistry of the Model Dipeptide N-Acetyl Glycine Methyl Amide

    Science.gov (United States)

    Leavitt, Christopher; Raston, Paul; Moody, Grant; Shirley, Caitlyne; Douberly, Gary

    2014-06-01

    The structure-function relationship in proteins is widely recognized, motivating numerous investigations of isolated neutral and ionic polypeptides that generally employ conformation specific, multidimensional UV and IR spectroscopies. This data taken in conjunction with computed harmonic frequencies has provided a snapshot of the underlying molecular physics at play in many polypeptides, but few experiments have been able to probe the energetics of these systems. In this study, we use vibrational spectroscopy to measure the gas-phase enthalpy change for isomerization between two conformations of the dipeptide N-acetyl glycine methyl amide (NAGMA). A two-stage oven source is implemented producing a gas-phase equilibrium distribution of NAGMA molecules that is flash frozen upon pickup by He nanodroplets. Using polarization spectroscopy, the IR spectrum is assigned to a mixture of two conformers having intramolecular hydrogen bonds made up of either five- or seven-membered rings, C5 and C7, respectively. The interconversion enthalpy, obtained from the van't Hoff relation, is 4.52{±}0.12 kJ/mol for isomerization from the C7 to the C5-conformer. This experimental measurement is compared to computations employing a broad range of theoretical methods.

  20. GEM-AQ, an on-line global multiscale chemical weather modelling system: model description and evaluation of gas phase chemistry processes

    Directory of Open Access Journals (Sweden)

    J. W. Kaminski

    2008-06-01

    Full Text Available Tropospheric chemistry and air quality processes were implemented on-line in the Global Environmental Multiscale weather prediction model. The integrated model, GEM-AQ, was developed as a platform to investigate chemical weather at scales from global to urban. The current chemical mechanism is comprised of 50 gas-phase species, 116 chemical and 19 photolysis reactions, and is complemented by a sectional aerosol module with 5 aerosols types. All tracers are advected using the semi-Lagrangian scheme native to GEM. The vertical transport includes parameterized subgrid-scale turbulence and large scale deep convection. Dry deposition is included as a flux boundary condition in the vertical diffusion equation. Wet deposition of gas-phase species is treated in a simplified way, and only below-cloud scavenging is considered. The emissions used include yearly-averaged anthropogenic, and monthly-averaged biogenic, ocean, soil, and biomass burning emission fluxes, as well as NOx from lightning. In order to evaluate the ability to simulate seasonal variations and regional distributions of trace gases such as ozone, nitrogen dioxide and carbon monoxide, the model was run for a period of five years (2001–2005 on a global uniform 1.5°×1.5° horizontal resolution domain and 28 hybrid levels extending up to 10 hPa. Model results were compared with observations from satellites, aircraft measurement campaigns and balloon sondes. We find that GEM-AQ is able to capture the spatial details of the chemical fields in the middle and lower troposphere. The modelled ozone consistently shows good agreement with observations, except over tropical oceans. The comparison of carbon monoxide and nitrogen dioxide with satellite measurements emphasizes the need for more accurate, year-specific emissions fluxes for biomass burning and anthropogenic sources. Other species also compare well with available observations.

  1. Particle bed reactor modeling

    Science.gov (United States)

    Sapyta, Joe; Reid, Hank; Walton, Lew

    The topics are presented in viewgraph form and include the following: particle bed reactor (PBR) core cross section; PBR bleed cycle; fuel and moderator flow paths; PBR modeling requirements; characteristics of PBR and nuclear thermal propulsion (NTP) modeling; challenges for PBR and NTP modeling; thermal hydraulic computer codes; capabilities for PBR/reactor application; thermal/hydralic codes; limitations; physical correlations; comparison of predicted friction factor and experimental data; frit pressure drop testing; cold frit mask factor; decay heat flow rate; startup transient simulation; and philosophy of systems modeling.

  2. A local leaky-box model for the local stellar surface density-gas surface density-gas phase metallicity relation

    Science.gov (United States)

    Zhu, Guangtun Ben; Barrera-Ballesteros, Jorge K.; Heckman, Timothy M.; Zakamska, Nadia L.; Sánchez, Sebastian F.; Yan, Renbin; Brinkmann, Jonathan

    2017-07-01

    We revisit the relation between the stellar surface density, the gas surface density and the gas-phase metallicity of typical disc galaxies in the local Universe with the SDSS-IV/MaNGA survey, using the star formation rate surface density as an indicator for the gas surface density. We show that these three local parameters form a tight relationship, confirming previous works (e.g. by the PINGS and CALIFA surveys), but with a larger sample. We present a new local leaky-box model, assuming star-formation history and chemical evolution is localized except for outflowing materials. We derive closed-form solutions for the evolution of stellar surface density, gas surface density and gas-phase metallicity, and show that these parameters form a tight relation independent of initial gas density and time. We show that, with canonical values of model parameters, this predicted relation match the observed one well. In addition, we briefly describe a pathway to improving the current semi-analytic models of galaxy formation by incorporating the local leaky-box model in the cosmological context, which can potentially explain simultaneously multiple properties of Milky Way-type disc galaxies, such as the size growth and the global stellar mass-gas metallicity relation.

  3. The Influence of Mixing in High Temperature Gas Phase Reactions

    DEFF Research Database (Denmark)

    Østberg, Martin

    1996-01-01

    The objective of this thesis is to describe the mixing in high temperature gas phase reactions.The Selective Non-Catalytic Reduction of NOx (referred as the SNR process) using NH3 as reductant was chosen as reaction system. This in-furnace denitrification process is made at around 1200 - 1300 K...... diffusion. The SNR process is simulated using the mixing model and an empirical kinetic model based on laboratory experiments.A bench scale reactor set-up has been built using a natural gas burner to provide the main reaction gas. The set-up has been used to perform an experimental investigation...... of the mixing in the SNR process using injection of NH3 with carrier gas into the flue gas in crossflow by a quartz nozzle.Experiments were made with variation in NH3 flow, carrier gas flow, carrier gas composition (O2 concentration) and reactor temperature. Natural gas has been used as an addition...

  4. Model for gas phase chemistry in interstellar clouds: I. The basic model, library of chemical reactions, and chemistry among C, N, and O compounds

    International Nuclear Information System (INIS)

    Prasad, S.S.; Huntress, W.T. Jr.

    1980-01-01

    A time-dependent gas phase chemical model of the chemistry in interstellar clouds is presented which uses a comprehensive library consisting of over 1400 reactions for 137 species. Specified constant density, temperature, and radiation field intensity are used to generate the evolution with time of these species for 10 7 years in four model clouds to simulate the outer and inner components of zeta Oph and of Orion. No a priori assumptions are made concerning production and loss mechanisms, and the algorithm decides which are the major processes from an extensive list of potential production and loss mechanisms for each species. The C, N, and O families of chemical species are discussed in detail with particular emphasis on production and loss processes, and on the interrelationships among the chemistries of these families. A number of diagrams are used to illustrate the chemistry in interstellar clouds resulting from the models. The utility of the model is that it allows for easy testing of schemes for the chemistry and chemical evolution in interstellar clouds

  5. Gas-phase chemical dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Weston, R.E. Jr.; Sears, T.J.; Preses, J.M. [Brookhaven National Laboratory, Upton, NY (United States)

    1993-12-01

    Research in this program is directed towards the spectroscopy of small free radicals and reactive molecules and the state-to-state dynamics of gas phase collision, energy transfer, and photodissociation phenomena. Work on several systems is summarized here.

  6. Modelling the evolution of organic carbon during its gas-phase tropospheric oxidation: development of an explicit model based on a self generating approach

    Directory of Open Access Journals (Sweden)

    B. Aumont

    2005-01-01

    Full Text Available Organic compounds emitted in the atmosphere are oxidized in complex reaction sequences that produce a myriad of intermediates. Although the cumulative importance of these organic intermediates is widely acknowledged, there is still a critical lack of information concerning the detailed composition of the highly functionalized secondary organics in the gas and condensed phases. The evaluation of their impacts on pollution episodes, climate, and the tropospheric oxidizing capacity requires modelling tools that track the identity and reactivity of organic carbon in the various phases down to the ultimate oxidation products, CO and CO2. However, a fully detailed representation of the atmospheric transformations of organic compounds involves a very large number of intermediate species, far in excess of the number that can be reasonably written manually. This paper describes (1 the development of a data processing tool to generate the explicit gas-phase oxidation schemes of acyclic hydrocarbons and their oxidation products under tropospheric conditions and (2 the protocol used to select the reaction products and the rate constants. Results are presented using the fully explicit oxidation schemes generated for two test species: n-heptane and isoprene. Comparisons with well-established mechanisms were performed to evaluate these generated schemes. Some preliminary results describing the gradual change of organic carbon during the oxidation of a given parent compound are presented.

  7. Gas phase thermochemistry of organogermanium compounds

    Energy Technology Data Exchange (ETDEWEB)

    Engel, John P. [Iowa State Univ., Ames, IA (United States)

    1993-12-07

    A variety of silyl- and alkyl-germylene precursors have been synthesized and subsequently pyrolyzed in the gas phase. Arrhenius parameters were obtained employing a pulsed-stirred flow reactor for these unimolecular decompositions. These precursors are divided into two major categories by mechanism of germylene extrusion: α-elimination precursors and germylacetylenes. The extrusion of germylenes from germylacetylene precursors is of primary interest. A mechanism is proposed employing a germacyclopropene intermediate. Evidence supporting this mechanism is presented. In the process of exploring germylacetylenes as germylene precursors, an apparent dyatropic rearrangement between germanium and silicon was observed. This rearrangement was subsequently explored.

  8. An integration scheme for stiff solid-gas reactor models

    Directory of Open Access Journals (Sweden)

    Bjarne A. Foss

    2001-04-01

    Full Text Available Many dynamic models encounter numerical integration problems because of a large span in the dynamic modes. In this paper we develop a numerical integration scheme for systems that include a gas phase, and solid and liquid phases, such as a gas-solid reactor. The method is based on neglecting fast dynamic modes and exploiting the structure of the algebraic equations. The integration method is suitable for a large class of industrially relevant systems. The methodology has proven remarkably efficient. It has in practice performed excellent and been a key factor for the success of the industrial simulator for electrochemical furnaces for ferro-alloy production.

  9. MEDICI reactor cavity model

    International Nuclear Information System (INIS)

    Bergeron, K.D.; Trebilcock, W.

    1983-01-01

    The MEDICI reactor cavity model is currently under development with the goal of providing a flexible, relatively realistic treatment of ex-vessel severe accident phenomena suitable for large-system codes like CONTAIN and MELCOR. The code is being developed with an emphasis on top-down design, to facilitate adaptability and multiple applications. A brief description of the overall code structure is provided. One of the key new models is then described in more detail. This is a dynamic quench model for debris beds. An example calculation using this model is presented. The question of whether it is necessary to consider the simultaneous motion of the quench front and ablation of the concrete is addressed with some scoping models

  10. Gas-phase evaluation of the online NMMB/BSC-CTM model over Europe for 2010 in the framework of the AQMEII-Phase2 project

    Science.gov (United States)

    Badia, A.; Jorba, O.

    2015-08-01

    The Air Quality Model Evaluation International Initiative Phase2 aims to intercompare online coupled regional-scale models over North America and Europe. The NMMB/BSC Chemical Transport Model (NMMB/BSC-CTM) is a fully online integrated system for meso- to global-scale applications under development at the Barcelona Supercomputing Center. The NMMB/BSC-CTM is applied to Europe for the year 2010 in the framework of the AQMEII-Phase2 intercomparison exercise. This paper presents a spatial, temporal and vertical evaluation of the gas-phase model results. This is the first time that the model has been evaluated on a regional scale over a whole annual cycle. The model is compared with available ground-based monitoring stations for relevant reactive gases, ozonesondes, and OMI and MOPITT satellite retrievals of NO2 and CO. A comparative analysis of the present results and several European model evaluations is also presented here. The seasonal cycle for O3, NO2, SO2 and CO is successfully reproduced by the model. The O3 daily mean and daily maximum correlations for the analysed period are r = 0.68 and r = 0.75, respectively. The OMI tropospheric NO2 column retrievals are well reproduced, capturing the most polluted areas over Europe throughout the whole year. Modelled SO2 and CO surface concentrations are generally underestimated, especially during the winter months. Two different vertical configurations of the model (24 and 48 vertical layers) are also analysed. Although model results are very similar, the simulation configured with 48 vertical layers provides better results regarding surface O3 concentrations during summer. Compared to previous model evaluations, the NMMB/BSC-CTM's performance corresponds to state-of-the-art regional air quality models.

  11. Modeling of a fluidized bed reactor for the ethylene-propylene copolymerization

    Directory of Open Access Journals (Sweden)

    Juan Guillermo Cadavid Estrada

    2004-01-01

    Full Text Available A mathematical model for the ethylene - propylene copolymerization with a Ziegler - Natta catalyst in a gas phase fludized bed reactor is presented. The model includes a two active site kinetic model with spontaneous transfer reactions and site deactivation. Also, it is studied and simulated the growth of a polymeric particle which is exposed to an outside atmosphere (monomers concentrations and temperature that represent the emulsion phase conditions of the reactor. Particle growth model is the basis for the study of the sizes distribution into the reactor. Two phase model of Kunii-Levenspiel is the basis for the modelling and simulation of the fluid bed reactor, the models developed consider two extreme cases for the gas mixed grade in emulsion phase (perfectly mixed and plug flow. The solution of the models includes mass (for the two monomers and energy balances, coupled with the particle growth and residence time distribution models.

  12. Modelling the reversible uptake of chemical species in the gas phase by ice particles formed in a convective cloud

    Directory of Open Access Journals (Sweden)

    V. Marécal

    2010-05-01

    Full Text Available The present paper is a preliminary study preparing the introduction of reversible trace gas uptake by ice particles into a 3-D cloud resolving model. For this a 3-D simulation of a tropical deep convection cloud was run with the BRAMS cloud resolving model using a two-moment bulk microphysical parameterization. Trajectories within the convective clouds were computed from these simulation outputs along which the variations of the pristine ice, snow and aggregate mixing ratios and concentrations were extracted. The reversible uptake of 11 trace gases by ice was examined assuming applicability of Langmuir isotherms using recently evaluated (IUPAC laboratory data. The results show that ice uptake is only significant for HNO3, HCl, CH3COOH and HCOOH. For H2O2, using new results for the partition coefficient results in significant partitioning to the ice phase for this trace gas also. It was also shown that the uptake is largely dependent on the temperature for some species. The adsorption saturation at the ice surface for large gas mixing ratios is generally not a limiting factor except for HNO3 and HCl for gas mixing ratio greater than 1 ppbv. For HNO3, results were also obtained using a trapping theory, resulting in a similar order of magnitude of uptake, although the two approaches are based on different assumptions. The results were compared to those obtained using a BRAMS cloud simulation based on a single-moment microphysical scheme instead of the two moment scheme. We found similar results with a slightly more important uptake when using the single-moment scheme which is related to slightly higher ice mixing ratios in this simulation. The way to introduce these results in the 3-D cloud model is discussed.

  13. Controlling the Effluent Chemistry of a CAP jet for Biomedical Applications: FTIR Diagnostics and Gas Phase Modeling

    Science.gov (United States)

    Schmidt-Bleker, Ansgar; Winter, Joern; Iseni, Sylvain; Duennbier, Mario; Barton, Annemarie; Bundscherer, Lena; Wende, Kristian; Masur, Kai; Weltmann, Klaus-Dieter; Reuter, Stephan

    2013-09-01

    The use of cold atmospheric pressure plasma (CAP) jets with shielding gas devices has proven to be a valuable tool for biomedical applications of plasmas. In order to understand which active components generated by the plasma source trigger desired biological effects, a deeper insight into the species output of CAP jets is necessary. In this work we investigate the effect of different shielding gas compositions using a CAP jet (kinpen) operated with argon. As shielding gas various mixtures of N2 and O2 are used with relative humidity ranging from 0 to 100%. For all conditions the densities of O3, NO2, HNO3, N2O5 and N2O in the far-field of the jet are determined using Fourier-Transformed Infrared Spectroscopy (FTIR). A kinetic model for the neutral species humid air chemistry is fitted to the experimental data. The model yields insight into the processes in the CAP jets effluent. It is used to extrapolate the measured data to 2D density maps for each species depending on the O2/(O2 + N2) ratio and the relative humidity. The 2D maps serve as a basis for the design of further biological and physical experiments. The authors gratefully acknowledge the funding by the German Ministry of Education and Research (BMBF, grant number 03Z2DN11/12).

  14. Impact of the spectral and spatial properties of natural light on indoor gas-phase chemistry: Experimental and modeling study.

    Science.gov (United States)

    Blocquet, M; Guo, F; Mendez, M; Ward, M; Coudert, S; Batut, S; Hecquet, C; Blond, N; Fittschen, C; Schoemaecker, C

    2018-05-01

    The characteristics of indoor light (intensity, spectral, spatial distribution) originating from outdoors have been studied using experimental and modeling tools. They are influenced by many parameters such as building location, meteorological conditions, and the type of window. They have a direct impact on indoor air quality through a change in chemical processes by varying the photolysis rates of indoor pollutants. Transmittances of different windows have been measured and exhibit different wavelength cutoffs, thus influencing the potential of different species to be photolysed. The spectral distribution of light entering indoors through the windows was measured under different conditions and was found to be weakly dependent on the time of day for indirect cloudy, direct sunshine, partly cloudy conditions contrary to the light intensity, in agreement with calculations of the transmittance as a function of the zenithal angle and the calculated outdoor spectral distribution. The same conclusion can be drawn concerning the position within the room. The impact of these light characteristics on the indoor chemistry has been studied using the INCA-Indoor model by considering the variation in the photolysis rates of key indoor species. Depending on the conditions, photolysis processes can lead to a significant production of radicals and secondary species. © 2018 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  15. Is the Gas-phase OH+H2CO Reaction a Source of HCO in Interstellar Cold Dark Clouds? A Kinetic, Dynamic, and Modeling Study

    Science.gov (United States)

    Ocaña, A. J.; Jiménez, E.; Ballesteros, B.; Canosa, A.; Antiñolo, M.; Albaladejo, J.; Agúndez, M.; Cernicharo, J.; Zanchet, A.; del Mazo, P.; Roncero, O.; Aguado, A.

    2017-11-01

    The chemical kinetics of neutral-neutral gas-phase reactions at ultralow temperatures is a fascinating research subject with important implications on the chemistry of complex organic molecules in the interstellar medium (T ˜ 10-100 K). Scarce kinetic information is currently available for these kinds of reactions at T values greatly increase from 2.1 × 10-11 cm3 s-1 at 107 K to 1.2 × 10-10 cm3 s-1 at 22 K. This is also confirmed by quasi-classical trajectories (QCT) at collision energies down to 0.1 meV performed using a new full dimension and ab initio potential energy surface that generates highly accurate potential and includes long-range dipole-dipole interactions. QCT calculations indicate that at low temperatures HCO is the exclusive product for the OH+H2CO reaction. In order to revisit the chemistry of HCO in cold dense clouds, k is reasonably extrapolated from the experimental results at 10 K (2.6 × 10-10 cm3 s-1). The modeled abundances of HCO are in agreement with the observations in cold dark clouds for an evolving time of 105-106 yr. The different sources of production of HCO are presented and the uncertainties in the chemical networks are discussed. The present reaction is shown to account for a few percent of the total HCO production rate. This reaction can be expected to be a competitive process in the chemistry of prestellar cores. Extensions to photodissociation regions and diffuse cloud environments are also addressed.

  16. Studies on modelling of bubble driven flows in chemical reactors

    Energy Technology Data Exchange (ETDEWEB)

    Grevskott, Sverre

    1997-12-31

    Multiphase reactors are widely used in the process industry, especially in the petrochemical industry. They very often are characterized by very good thermal control and high heat transfer coefficients against heating and cooling surfaces. This thesis first reviews recent advances in bubble column modelling, focusing on the fundamental flow equations, drag forces, transversal forces and added mass forces. The mathematical equations for the bubble column reactor are developed, using an Eulerian description for the continuous and dispersed phase in tensor notation. Conservation equations for mass, momentum, energy and chemical species are given, and the k-{epsilon} and Rice-Geary models for turbulence are described. The different algebraic solvers used in the model are described, as are relaxation procedures. Simulation results are presented and compared with experimental values. Attention is focused on the modelling of void fractions and gas velocities in the column. The energy conservation equation has been included in the bubble column model in order to model temperature distributions in a heated reactor. The conservation equation of chemical species has been included to simulate absorption of CO{sub 2}. Simulated axial and radial mass fraction profiles for CO{sub 2} in the gas phase are compared with measured values. Simulations of the dynamic behaviour of the column are also presented. 189 refs., 124 figs., 1 tab.

  17. TU electric reactor model verification

    International Nuclear Information System (INIS)

    Willingham, C.E.; Killgore, M.R.

    1989-01-01

    Power reactor benchmark calculations using the code package CASMO-3/SIMULATE-3 have been performed for six cycles of Prairie Island Unit 1. The reload fuel designs for the selected cycles include gadolinia as a burnable absorber, natural uranium axial blankets, and increased water-to-fuel ratio. The calculated results for both low-power physics tests (boron end points, control rod worths, and isothermal temperature coefficients) and full-power operation (power distributions and boron letdown) are compared to measured plant data. These comparisons show that the TU Electric reactor physics models accurately predict important physics parameters for power reactors

  18. Numerical modelization of a combustion chamber by an assembly of elementary reactors

    Science.gov (United States)

    Capdeville, D.; Hebrard, P.; Lavergne, G.

    Present numerical 2D (TEACH) or 3D (DIAMANT) codes, solving average Navier-Stokes equations, give mean flow characterisation within a combustor. This paper presents some developpements using numerical tracers in order to modelize the turbulent internal flow inside a combustor as an association of elementary reactors: Perfectly Stired Reactor (PSR) and Plug Flow Reactor (PFR). By the resolution of a scalar transport equation it was possible to modelize the tracer behaviour. This first step of the study has shown that the scheme used was very important. This transport equation has been used to compute the mean residence time of the gas phase in some zone of interest in different geometries (2D plane, 2D axisymmetric, 3D). These results will be compared with experimental results. Additional techniques have been developped to compute the mass flow rate between elementary reactors. Finally, these techniques will be applied to a real combustion chamber modelization.

  19. An Effective Continuum Model for the Liquid-to-Gas Phase Change in a Porous Medium Driven by Solute Diffusion: I. Constant Pressure Decline Rates

    Energy Technology Data Exchange (ETDEWEB)

    Tsimpanogiannis, Ioannis N.; Yortsos, Yanis C.

    2001-08-15

    This report, focuses on the isothermal gas phase growth from a supersaturated, slightly compressible, binary liquid in a porous medium. This is driven by mass transfer, the extent of which is controlled by the application of either a constant-rate decline of the system pressure or the withdrawal of the liquid at a constant rate. This report deals with the first process. Pressure depletion due to constant-rate liquid withdrawal is analyzed in a companion report .

  20. Gas-Phase Photocatalytic Oxidation of Dimethylamine: The Reaction Pathway and Kinetics

    Directory of Open Access Journals (Sweden)

    Anna Kachina

    2007-01-01

    Full Text Available Gas-phase photocatalytic oxidation (PCO and thermal catalytic oxidation (TCO of dimethylamine (DMA on titanium dioxide was studied in a continuous flow simple tubular reactor. Volatile PCO products of DMA included ammonia, formamide, carbon dioxide, and water. Ammonia was further oxidized in minor amounts to nitrous oxide and nitrogen dioxide. Effective at 573 K, TCO resulted in the formation of ammonia, hydrogen cyanide, carbon monoxide, carbon dioxide, and water. The PCO kinetic data fit well to the monomolecular Langmuir-Hinshelwood model, whereas TCO kinetic behaviour matched the first-order process. No deactivation of the photocatalyst during the multiple long-run experiments was observed.

  1. Gas Phase Hydrogenation of Levulinic Acid to gamma-Valerolactone

    NARCIS (Netherlands)

    Bonrath, Werner; Castelijns, Anna Maria Cornelia Francisca; de Vries, Johannes Gerardus; Guit, Rudolf Philippus Maria; Schuetz, Jan; Sereinig, Natascha; Vaessen, Henricus Wilhelmus Leonardus Marie

    The gas phase hydrogenation of levulinic acid to gamma-valerolactone over copper and ruthenium based catalysts in a continuous fixed-bed reactor system was investigated. Among the catalysts a copper oxide based one [50-75 % CuO, 20-25 % SiO2, 1-5 % graphite, 0.1-1 % CuCO3/Cu(OH)(2)] gave

  2. Iodine removal from a gas phase

    International Nuclear Information System (INIS)

    Vikis, A. Ch.

    1982-01-01

    Iodine, e.g. radioactive iodine, present as one or more organic iodides, optionally with elemental iodine, in a gas phase (e.g. air) are removed by photochemically decomposing the organic iodides to elemental iodine, reacting the iodine produced, and any initially present with excess ozone, preferably photochemically produced in situ in the gas phase to produce solid iodine oxides, and removing the solid oxides from the gas phase. (author)

  3. Iodine removal from a gas phase

    International Nuclear Information System (INIS)

    Vikis, A.C.

    1984-01-01

    Iodine, e.g. radioactive iodine, present as one or more organic iodides, optionally with elemental iodine, in a gas phase (e.g. air) are removed by photochemically decomposing the organic iodides to elemental iodine, reacting the iodine produced, and any initially present with excess ozone, preferably photochemically produced in situ in the gas phase to produce solid iodine oxides, and removing the solid oxides from the gas phase

  4. Rate processes in gas phase

    International Nuclear Information System (INIS)

    Hansen, C.F.

    1983-05-01

    Reaction-rate theory and experiment are given a critical review from the engineers' point of view. Rates of heavy-particle, collision-induced reaction in gas phase are formulated in terms of the cross sections and activation energies of the reaction. The effect of cross section function shape and of excited state contributions to the reaction both cause the slope of Arrhenius plots to differ from the true activation energy, except at low temperature. The master equations for chemically reacting gases are introduced, and dissociation and ionization reactions are shown to proceed primarily from excited states about kT from the dissociation or ionization limit. Collision-induced vibration, vibration-rotation, and pure rotation transitions are treated, including three-dimensional effects and conservation of energy, which have usually been ignored. The quantum theory of transitions at potential surface crossing is derived, and results are found to be in fair agreement with experiment in spite of some questionable approximations involved

  5. SVOC partitioning between the gas phase and settled dust indoors

    Science.gov (United States)

    Weschler, Charles J.; Nazaroff, William W.

    2010-09-01

    Semivolatile organic compounds (SVOCs) are a major class of indoor pollutants. Understanding SVOC partitioning between the gas phase and settled dust is important for characterizing the fate of these species indoors and the pathways by which humans are exposed to them. Such knowledge also helps in crafting measurement programs for epidemiological studies designed to probe potential associations between exposure to these compounds and adverse health effects. In this paper, we analyze published data from nineteen studies that cumulatively report measurements of dustborne and airborne SVOCs in more than a thousand buildings, mostly residences, in seven countries. In aggregate, measured median data are reported in these studies for 66 different SVOCs whose octanol-air partition coefficients ( Koa) span more than five orders of magnitude. We use these data to test a simple equilibrium model for estimating the partitioning of an SVOC between the gas phase and settled dust indoors. The results demonstrate, in central tendency, that a compound's octanol-air partition coefficient is a strong predictor of its abundance in settled dust relative to its gas phase concentration. Using median measured results for each SVOC in each study, dustborne mass fractions predicted using Koa and gas-phase concentrations correlate reasonably well with measured dustborne mass fractions ( R2 = 0.76). Combined with theoretical understanding of SVOC partitioning kinetics, the empirical evidence also suggests that for SVOCs with high Koa values, the mass fraction in settled dust may not have sufficient time to equilibrate with the gas phase concentration.

  6. Post-flame gas-phase sulfation of potassium chloride

    DEFF Research Database (Denmark)

    Li, Bo; Sun, Zhiwei; Li, Zhongshan

    2013-01-01

    The sulfation of KCl during biomass combustion has implications for operation and emissions: it reduces the rates of deposition and corrosion, it increases the formation of aerosols, and it leads to higher concentrations of HCl and lower concentrations of SO2 in the gas phase. Rigorously homogene......The sulfation of KCl during biomass combustion has implications for operation and emissions: it reduces the rates of deposition and corrosion, it increases the formation of aerosols, and it leads to higher concentrations of HCl and lower concentrations of SO2 in the gas phase. Rigorously...... homogeneous systems are required to characterize the gas-phase formation of alkali sulfates. We have measured the temperature and gas-phase concentrations of KCl and HCl, and detected the presence of aerosols in the post-flame region of a range of hydrocarbon flames seeded with KCl, with and without...... and HCl and aerosols formed, most pronounced in flames with the lowest post-flame temperatures. This shows that KCl is sulfated in the gas phase to K2SO4, and this is followed by homogeneous nucleation of K2SO4 to form aerosols. Predictions from a kinetic model of the S/Cl/K chemistry agreed well...

  7. TU Electric reactor physics model verification: Power reactor benchmark

    International Nuclear Information System (INIS)

    Willingham, C.E.; Killgore, M.R.

    1988-01-01

    Power reactor benchmark calculations using the advanced code package CASMO-3/SIMULATE-3 have been performed for six cycles of Prairie Island Unit 1. The reload fuel designs for the selected cycles included gadolinia as a burnable absorber, natural uranium axial blankets and increased water-to-fuel ratio. The calculated results for both startup reactor physics tests (boron endpoints, control rod worths, and isothermal temperature coefficients) and full power depletion results were compared to measured plant data. These comparisons show that the TU Electric reactor physics models accurately predict important measured parameters for power reactors

  8. Biofilm carrier migration model describes reactor performance.

    Science.gov (United States)

    Boltz, Joshua P; Johnson, Bruce R; Takács, Imre; Daigger, Glen T; Morgenroth, Eberhard; Brockmann, Doris; Kovács, Róbert; Calhoun, Jason M; Choubert, Jean-Marc; Derlon, Nicolas

    2017-06-01

    The accuracy of a biofilm reactor model depends on the extent to which physical system conditions (particularly bulk-liquid hydrodynamics and their influence on biofilm dynamics) deviate from the ideal conditions upon which the model is based. It follows that an improved capacity to model a biofilm reactor does not necessarily rely on an improved biofilm model, but does rely on an improved mathematical description of the biofilm reactor and its components. Existing biofilm reactor models typically include a one-dimensional biofilm model, a process (biokinetic and stoichiometric) model, and a continuous flow stirred tank reactor (CFSTR) mass balance that [when organizing CFSTRs in series] creates a pseudo two-dimensional (2-D) model of bulk-liquid hydrodynamics approaching plug flow. In such a biofilm reactor model, the user-defined biofilm area is specified for each CFSTR; thereby, X carrier does not exit the boundaries of the CFSTR to which they are assigned or exchange boundaries with other CFSTRs in the series. The error introduced by this pseudo 2-D biofilm reactor modeling approach may adversely affect model results and limit model-user capacity to accurately calibrate a model. This paper presents a new sub-model that describes the migration of X carrier and associated biofilms, and evaluates the impact that X carrier migration and axial dispersion has on simulated system performance. Relevance of the new biofilm reactor model to engineering situations is discussed by applying it to known biofilm reactor types and operational conditions.

  9. Resolving Gas-Phase Metallicity In Galaxies

    Science.gov (United States)

    Carton, David

    2017-06-01

    Chapter 2: As part of the Bluedisk survey we analyse the radial gas-phase metallicity profiles of 50 late-type galaxies. We compare the metallicity profiles of a sample of HI-rich galaxies against a control sample of HI-'normal' galaxies. We find the metallicity gradient of a galaxy to be strongly correlated with its HI mass fraction {M}{HI}) / {M}_{\\ast}). We note that some galaxies exhibit a steeper metallicity profile in the outer disc than in the inner disc. These galaxies are found in both the HI-rich and control samples. This contradicts a previous indication that these outer drops are exclusive to HI-rich galaxies. These effects are not driven by bars, although we do find some indication that barred galaxies have flatter metallicity profiles. By applying a simple analytical model we are able to account for the variety of metallicity profiles that the two samples present. The success of this model implies that the metallicity in these isolated galaxies may be in a local equilibrium, regulated by star formation. This insight could provide an explanation of the observed local mass-metallicity relation. Chapter 3 We present a method to recover the gas-phase metallicity gradients from integral field spectroscopic (IFS) observations of barely resolved galaxies. We take a forward modelling approach and compare our models to the observed spatial distribution of emission line fluxes, accounting for the degrading effects of seeing and spatial binning. The method is flexible and is not limited to particular emission lines or instruments. We test the model through comparison to synthetic observations and use downgraded observations of nearby galaxies to validate this work. As a proof of concept we also apply the model to real IFS observations of high-redshift galaxies. From our testing we show that the inferred metallicity gradients and central metallicities are fairly insensitive to the assumptions made in the model and that they are reliably recovered for galaxies

  10. Modelling Studies With a Coupled Canopy Atmospheric Chemistry Emission Model on Trace Gas Exchange and Gas Phase Chemistry in a Norway Spruce Forest

    Science.gov (United States)

    Forkel, R.; Klemm, O.; Graus, M.; Rappengl{Ü}Ck, B.; Stockwell, W. R.; Grabmer, W.; Held, A.; Hansel, A.; Steinbrecher, R.

    2006-12-01

    Within the joint project BEWA2000 modelling studies were performed in combination with field campaigns in a Norway spruce forest at the Waldstein site in NE Bavaria. Although located in a comparatively remote region the Waldstein site is still affected by a certain background of anthropogenic pollution which can influence BVOC degradation and product formation. The role of chemical degradation of biogenic volatile organic compounds and the effect of dynamical processes on BVOC and product mixing ratios within and above forest canopies have been investigated by applying the one-dimensional canopy-chemistry model CACHE. The simulations with CACHE permit the interpretation of observed features of the diurnal cycles of ozone and VOC mixing ratios by investigating the effect of turbulent exchange, chemical formation and degradation, emission, and deposition during the course of the day. For the conditions given at the Waldstein site chemical BVOC degradation within the canopy was found to reduce the BVOC fluxes into the atmosphere by 10 - 15 % as compared to the emission fluxes on branch basis. Furthermore, the simulations show that BVOC degradation by the NO3 can occur in the lower part of the canopy also during daytime and that this effect is strongly influenced by the presence of advected NOx and local NO emissions from the soil. The simulation results emphasize the role of deposition for the concentrations of BVOC oxidation products and indicate that further research is still necessary concerning the emission and deposition of aldehydes and ketones.

  11. The MEDICI reactor cavity model

    International Nuclear Information System (INIS)

    Bergeron, K.D.; Trebikock, W.

    1983-01-01

    The MEDICI reactor cavity model is currently under development with the goal of providing a flexible, relatively realistic treatment of ex-vessel severe accident phenomena suitable for large system codes like CONTAIN and MELCOR. The code is being developed with an emphasis on top-down design, to facilitate adaptability and multiple applications. A brief description of the overall code structure is provided. One of the key new models is then described in more detail. This is a dynamic quench model for debris beds. An example calculation using this model is presented. The question of whether it is necessary to consider the simultaneous motion of the quench front and ablation of the concrete is addressed with some scoping models. It is found that for realistic parameters and coolable beds, concrete ablation is too slow a process to be important on the quenching time scale. Remelt in the dry zone, however, is found to be potentially important on this time scale, so quench and remelt are considered simultaneously

  12. Mathematical model of the reactor coolant pump

    International Nuclear Information System (INIS)

    Kozuh, M.

    1989-01-01

    The mathematical model of reactor coolant pump is described in this paper. It is based on correlations for centrifugal reactor coolant pumps. This code is one of the elements needed for the simulation of the whole NPP primary system. In subroutine developed according to this model we tried in every possible detail to incorporate plant specific data for Krsko NPP. (author)

  13. Optical investigation of gas-phase KCl/KOH sulfation in post flame conditions

    DEFF Research Database (Denmark)

    Weng, Wubin; chen, Shuang; Wu, Hao

    2018-01-01

    A counter-flow reactor setup was designed to investigate the gas-phase sulfation and homogeneous nucleation of potassium salts. Gaseous KOH and KCl were introduced into the post-flame zone of a laminar flat flame. The hot flame products mixed in the counter-flow with cold N2, with or without....... Depending on the potassium speciation in the inlet and the presence of SO2, they consisted of K2SO4, KCl, or K2CO3, respectively. The experiments showed that KOH was sulphated more readily than KCl, resulting in larger quantities of aerosols. The sulfation process in the counter-flow setup was simulated...... using a chemical kinetic model including a detailed subset for the Cl/S/K chemistry. Similar to the experimental results, much more potassium sulfate was predicted when seeding KOH compared to seeding KCl. For both KOH and KCl, sulfation was predicted to occur primarily through the reactions among...

  14. Gas-Phase Infrared; JCAMP Format

    Science.gov (United States)

    SRD 35 NIST/EPA Gas-Phase Infrared; JCAMP Format (PC database for purchase)   This data collection contains 5,228 infrared spectra in the JCAMP-DX (Joint Committee for Atomic and Molecular Physical Data "Data Exchange") format.

  15. Importance of the gas phase role to the prediction of energetic material behavior: An experimental study

    Science.gov (United States)

    Ali, A. N.; Son, S. F.; Asay, B. W.; Sander, R. K.

    2005-03-01

    Various thermal (radiative, conductive, and convective) initiation experiments are performed to demonstrate the importance of the gas phase role in combustion modeling of energetic materials (EM). A previously published condensed phase model that includes a predicted critical irradiance above which ignition is not possible is compared to experimental laser ignition results for octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and 2,4,6-trinitrotoluene (TNT). Experimental results conflict with the predicted critical irradiance concept. The failure of the model is believed to result from a misconception about the role of the gas phase in the ignition process of energetic materials. The model assumes that ignition occurs at the surface and that evolution of gases inhibits ignition. High speed video of laser ignition, oven cook-off and hot wire ignition experiments captures the ignition of HMX and TNT in the gas phase. A laser ignition gap test is performed to further evaluate the effect of gas phase laser absorption and gas phase disruption on the ignition process. Results indicate that gas phase absorption of the laser energy is probably not the primary factor governing the gas phase ignition observations. It is discovered that a critical gap between an HMX pellet and a salt window of 6mm±0.4mm exists below which ignition by CO2 laser is not possible at the tested irradiances of 29W /cm2 and 38W/cm2 for HMX ignition. These observations demonstrate that a significant disruption of the gas phase, in certain scenarios, will inhibit ignition, independent of any condensed phase processes. These results underscore the importance of gas phase processes and illustrate that conditions can exist where simple condensed phase models are inadequate to accurately predict the behavior of energetic materials.

  16. Continuous gas-phase hydroformylation of 1-butene using supported ionic liquid phase (SILP) catalysts

    DEFF Research Database (Denmark)

    Haumann, Marco; Dentler, Katharina; Joni, Joni

    2007-01-01

    The concept of supported ionic liquid phase (SILP) catalysis has been extended to 1-butene hydroformylation. A rhodium-sulfoxantphos complex was dissolved in [BMIM][n-C8H17OSO3] and this solution was highly dispersed on silica. Continuous gas-phase experiments in a fixed-bed reactor revealed...

  17. ICP Reactor Modeling: CF4 Discharge

    Science.gov (United States)

    Bose, Deepak; Govindan, T. R.; Meyyappan, M.

    1999-01-01

    Inductively coupled plasma (ICP) reactors are widely used now for etching and deposition applications due to their simpler design compared to other high density sources. Plasma reactor modeling has been playing an important role since it can, in principle, reduce the number of trial and error iterations in the design process and provide valuable understanding of mechanisms. Fluorocarbon precursors have been the choice for oxide etching. We have data available on CF4 from our laboratory. These are current voltage characteristics, La.ngmuir probe data, UV-absorption, and mass spectrometry measurements in a GEC-ICP reactor. We have developed a comprehensive model for ICP reactors which couples plasma generation and transport and neutral species dynamics with the gas flow equations. The model has been verified by comparison with experimental results for a nitrogen discharge in an ICP reactor. In the present work, the model has been applied to CF4 discharge and compared to available experimental data.

  18. 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...

  19. CHEM2D-OPP: A new linearized gas-phase ozone photochemistry parameterization for high-altitude NWP and climate models

    Directory of Open Access Journals (Sweden)

    J. P. McCormack

    2006-01-01

    Full Text Available The new CHEM2D-Ozone Photochemistry Parameterization (CHEM2D-OPP for high-altitude numerical weather prediction (NWP systems and climate models specifies the net ozone photochemical tendency and its sensitivity to changes in ozone mixing ratio, temperature and overhead ozone column based on calculations from the CHEM2D interactive middle atmospheric photochemical transport model. We evaluate CHEM2D-OPP performance using both short-term (6-day and long-term (1-year stratospheric ozone simulations with the prototype high-altitude NOGAPS-ALPHA forecast model. An inter-comparison of NOGAPS-ALPHA 6-day ozone hindcasts for 7 February 2005 with ozone photochemistry parameterizations currently used in operational NWP systems shows that CHEM2D-OPP yields the best overall agreement with both individual Aura Microwave Limb Sounder ozone profile measurements and independent hemispheric (10°–90° N ozone analysis fields. A 1-year free-running NOGAPS-ALPHA simulation using CHEM2D-OPP produces a realistic seasonal cycle in zonal mean ozone throughout the stratosphere. We find that the combination of a model cold temperature bias at high latitudes in winter and a warm bias in the CHEM2D-OPP temperature climatology can degrade the performance of the linearized ozone photochemistry parameterization over seasonal time scales despite the fact that the parameterized temperature dependence is weak in these regions.

  20. A CFD model for biomass fast pyrolysis in fluidized-bed reactors

    Science.gov (United States)

    Xue, Qingluan; Heindel, T. J.; Fox, R. O.

    2010-11-01

    A numerical study is conducted to evaluate the performance and optimal operating conditions of fluidized-bed reactors for fast pyrolysis of biomass to bio-oil. A comprehensive CFD model, coupling a pyrolysis kinetic model with a detailed hydrodynamics model, is developed. A lumped kinetic model is applied to describe the pyrolysis of biomass particles. Variable particle porosity is used to account for the evolution of particle physical properties. The kinetic scheme includes primary decomposition and secondary cracking of tar. Biomass is composed of reference components: cellulose, hemicellulose, and lignin. Products are categorized into groups: gaseous, tar vapor, and solid char. The particle kinetic processes and their interaction with the reactive gas phase are modeled with a multi-fluid model derived from the kinetic theory of granular flow. The gas, sand and biomass constitute three continuum phases coupled by the interphase source terms. The model is applied to investigate the effect of operating conditions on the tar yield in a fluidized-bed reactor. The influence of various parameters on tar yield, including operating temperature and others are investigated. Predicted optimal conditions for tar yield and scale-up of the reactor are discussed.

  1. Gas-Phase Analysis of the Complex of Fibroblast GrowthFactor 1 with Heparan Sulfate: A Traveling Wave Ion Mobility Spectrometry (TWIMS) and Molecular Modeling Study

    Science.gov (United States)

    Zhao, Yuejie; Singh, Arunima; Xu, Yongmei; Zong, Chengli; Zhang, Fuming; Boons, Geert-Jan; Liu, Jian; Linhardt, Robert J.; Woods, Robert J.; Amster, I. Jonathan

    2017-01-01

    Fibroblast growth factors (FGFs) regulate several cellular developmental processes by interacting with cell surface heparan proteoglycans and transmembrane cell surface receptors (FGFR). The interaction of FGF with heparan sulfate (HS) is known to induce protein oligomerization, increase the affinity of FGF towards its receptor FGFR, promoting the formation of the HS-FGF-FGFR signaling complex. Although the role of HS in the signaling pathways is well recognized, the details of FGF oligomerization and formation of the ternary signaling complex are still not clear, with several conflicting models proposed in literature. Here, we examine the effect of size and sulfation pattern of HS upon FGF1 oligomerization, binding stoichiometry and conformational stability, through a combination of ion mobility (IM) and theoretical modeling approaches. Ion mobility-mass spectrometry (IMMS) of FGF1 in the presence of several HS fragments ranging from tetrasaccharide (dp4) to dodecasaccharide (dp12) in length was performed. A comparison of the binding stoichiometry of variably sulfated dp4 HS to FGF1 confirmed the significance of the previously known high-affinity binding motif in FGF1 dimerization, and demonstrated that certain tetrasaccharide-length fragments are also capable of inducing dimerization of FGF1. The degree of oligomerization was found to increase in the presence of dp12 HS, and a general lack of specificity for longer HS was observed. Additionally, collision cross-sections (CCSs) of several FGF1-HS complexes were calculated, and were found to be in close agreement with experimental results. Based on the (CCSs) a number of plausible binding modes of 2:1 and 3:1 FGF1-HS are proposed.

  2. Modeling of the reactor core

    International Nuclear Information System (INIS)

    1999-01-01

    In order to improve technical - economical parameters fuel with 2.4% enrichment and burnable absorber is started to be used at Ignalina NPP. Using code QUABOX/CUBBOX the main neutronic - physical characteristics were calculated for selected reactor core conditions

  3. Gas phase reactive collisions, experimental approach

    Directory of Open Access Journals (Sweden)

    Canosa A.

    2012-01-01

    Full Text Available Since 1937 when the first molecule in space has been identified, more than 150 molecules have been detected. Understanding the fate of these molecules requires having a perfect view of their photochemistry and reactivity with other partners. It is then crucial to identify the main processes that will produce and destroy them. In this chapter, a general view of experimental techniques able to deliver gas phase chemical kinetics data at low and very low temperatures will be presented. These techniques apply to the study of reactions between neutral reactants on the one hand and reactions involving charge species on the other hand.

  4. Modeling of Reactor Kinetics and Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Matthew Johnson; Scott Lucas; Pavel Tsvetkov

    2010-09-01

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

  5. Hydrodynamic models for slurry bubble column reactors

    Energy Technology Data Exchange (ETDEWEB)

    Gidaspow, D. [IIT Center, Chicago, IL (United States)

    1995-12-31

    The objective of this investigation is to convert a {open_quotes}learning gas-solid-liquid{close_quotes} fluidization model into a predictive design model. This model is capable of predicting local gas, liquid and solids hold-ups and the basic flow regimes: the uniform bubbling, the industrially practical churn-turbulent (bubble coalescence) and the slugging regimes. Current reactor models incorrectly assume that the gas and the particle hold-ups (volume fractions) are uniform in the reactor. They must be given in terms of empirical correlations determined under conditions that radically differ from reactor operation. In the proposed hydrodynamic approach these hold-ups are computed from separate phase momentum balances. Furthermore, the kinetic theory approach computes the high slurry viscosities from collisions of the catalyst particles. Thus particle rheology is not an input into the model.

  6. The structure optimization of gas-phase surface discharge and its application for dye degradation

    Science.gov (United States)

    Ying, CAO; Jie, LI; Nan, JIANG; Yan, WU; Kefeng, SHANG; Na, LU

    2018-05-01

    A gas-phase surface discharge (GSD) was employed to optimize the discharge reactor structure and investigate the dye degradation. A dye mixture of methylene blue, acid orange and methyl orange was used as a model pollutant. The results indicated that the reactor structure of the GSD system with the ratio of tube inner surface area and volume of 2.48, screw pitch between a high-voltage electrode of 9.7 mm, high-voltage electrode wire diameter of 0.8 mm, dielectric tube thickness of 2.0 mm and tube inner diameter of 16.13 mm presented a better ozone (O3) generation efficiency. Furthermore, a larger screw pitch and smaller wire diameter enhanced the O3 generation. After the dye mixture degradation by the optimized GSD system, 73.21% and 50.74% of the chemical oxygen demand (COD) and total organic carbon removal rate were achieved within 20 min, respectively, and the biochemical oxygen demand (BOD) and biodegradability (BOD/COD) improved.

  7. Seclazone Reactor Modeling And Experimental Validation

    Energy Technology Data Exchange (ETDEWEB)

    Osinga, T. [ETH-Zuerich (Switzerland); Olalde, G. [CNRS Odeillo (France); Steinfeld, A. [PSI and ETHZ (Switzerland)

    2005-03-01

    A numerical model is formulated for the SOLZINC solar chemical reactor for the production of Zn by carbothermal reduction of ZnO. The model involves solving, by the finite-volume technique, a 1D unsteady state energy equation that couples heat transfer to the chemical kinetics for a shrinking packed bed exposed to thermal radiation. Validation is accomplished by comparison with experimentally measured temperature profiles and Zn production rates as a function of time, obtained for a 5-kW solar reactor tested at PSI's solar furnace. (author)

  8. Seasonal storage of solar heat. Reactor modeling

    Energy Technology Data Exchange (ETDEWEB)

    Rubino, A. [Delft University of Technology, Department Process and Energy, Delft (Netherlands); De Boer, R. [Energy research Center of the Netherlands, PO Box 1, NL-1755 ZG Petten (Netherlands)

    2012-05-15

    The aim of this work is to illustrate the formulation and implementation of a thermo-chemical reactor model for seasonal storage of solar heat under development at the Energy Research Center of the Netherlands, in such a way to give information about the design of the planned lab-reactor upscale. The implementation of the model has been carried out by using the commercial software COMSOL Multiphysics, which enabled to solve the proposed system of partial differential and algebraic equations, both in space and time.

  9. Gas phase equilibrium structure of histamine.

    Science.gov (United States)

    Tikhonov, Denis S; Rykov, Anatolii N; Grikina, Olga E; Khaikin, Leonid S

    2016-02-17

    The first gas electron diffraction (GED) experiment for histamine was carried out. The equilibrium structure of histamine in the gas phase was determined on the basis of the data obtained. The refinement was also supported by the rotational constants obtained in previous studies [B. Vogelsanger, et al., J. Am. Chem. Soc., 1991, 113, 7864-7869; P. Godfrey, et al., J. Am. Chem. Soc., 1998, 120, 10724-10732] and quantum chemical calculations. The proposed mechanism of tautomerization by simultaneous intermolecular transfer of hydrogens in a histamine dimer helps to explain the distribution of tautomers in different experiments. The estimations of the conformational interconversion times provided the explanation for the absence of some conformers in the rotational spectroscopy experiments.

  10. Gas Phase Transport, Adsorption and Surface Diffusion in Porous Glass Membrane

    Czech Academy of Sciences Publication Activity Database

    Yang, J.; Čermáková, Jiřina; Uchytil, Petr; Hamel, Ch.; Seidel-Morgenstern, A.

    2005-01-01

    Roč. 104, 2-4 (2005), s. 344-351 ISSN 0920-5861. [International Conference on Catalysis in Membrane Reactors /6./. Lahnstein, 06.07.2004-09.07.2004] R&D Projects: GA AV ČR(CZ) IAA4072402 Institutional research plan: CEZ:AV0Z40720504 Keywords : gas phase transport * vycor glass * adsorption Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.365, year: 2005

  11. The Stability of CI02 as a Product of Gas Phase Decontamination Treatments

    International Nuclear Information System (INIS)

    Simmons, D. W.

    1994-01-01

    The gas phase decontamination project is investigating the use of chlorine trifluoride (ClF 3 ) to fluorinate nonvolatile uranium deposits to produce uranium hexafluoride (UF 6 ) gas. The potential existence of chlorine dioxide (ClO 2 ) during gas phase decontamination with ClF 3 has been the subject of recent safety discussions. Some of the laboratory data collected during feasibility studies of the gas phase process has been evaluated for the presence of ClO 2 in the product gas stream. The preliminary evidence to date can be summarized as follows: (1) ClO 2 was not detected in the flow loop in the absence of ClF 3 ; (2) ClO 2 was not detected in the static reactors in the absence of both ClF 3 and ClF; and (3) ClO 2 was detected in a static reactor in the absence of all fluorinating gases. The experimental evidence suggests that ClO 2 will not exist in the presence of ClF 3 , ClF, or UF 6 . The data analyzed to date is insufficient to determine the stability of ClO 2 in the presence of ClO 2 F. Thermodynamic calculations of the ClF 3 + H 2 O system support the experimental evidence, and suggest that ClO 2 will not exist in the presence of ClO 2 F. Additional experimental efforts are needed to provide a better understanding of the gas phase ClF 3 treatments and the product gases. However, preliminary evidence to date suggests that ClO 2 should not be present as a product during the normal operations of the gas phase decontamination project

  12. Model predictive controller design of hydrocracker reactors

    OpenAIRE

    GÖKÇE, Dila

    2014-01-01

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

  13. Gas Phase Sulfur, Chlorine and Potassium Chemistry in Biomass Combustion

    DEFF Research Database (Denmark)

    Løj, Lusi Hindiyarti

    2007-01-01

    the uncertainties. In the present work, the detailed kinetic model for gas phase sulfur, chlorine, alkali metal, and their interaction has been updated. The K/O/H/Cl chemistry, S chemistry, and their interaction can reasonably predict a range of experimental data. In general, understanding of the interaction...... between K-containing species and radical pool under combustion conditions has been improved. The available K/O/H/Cl chemistry has been updated by using both experimental work and detailed kinetic modeling. The experimental work was done by introducing gaseous KCl to CO oxidation system under reducing...... level, but the effect levels off at high concentrations. The experimental data were interpreted in terms of a detailed chemical kinetic model and used to update the K/O/H/Cl chemistry. The oxidation of SO2 to SO3 under combustion conditions has been suggested to be the rate limiting step in the gaseous...

  14. Modeling a nuclear reactor for experimental purposes

    International Nuclear Information System (INIS)

    Berta, V.T.

    1980-01-01

    The Loss-of-Fluid Test (LOFT) Facility is a scale model of a commercial PWR and is as fully functional and operational as the generic commercial counterpart. LOFT was designed and built for experimental purposes as part of the overall NRC reactor safety research program. The purpose of LOFT is to assess the capability of reactor safety systems to perform their intended functions during occurrences of off-normal conditions in a commercial nuclear reactor. Off-normal conditions arising from large and small break loss-of-coolant accidents (LOCA), operational transients, and anticipated transients without scram (ATWS) were to be investigated. This paper describes the LOFT model of the generic PWR and summarizes the experiments that have been conducted in the context of the significant findings involving the complex transient thermal-hydraulics and the consequent effects on the commercial reactor analytical licensing techniques. Through these techniques the validity of the LOFT model as a scaled counterpart of the generic PWR is shown

  15. Models of iodine behavior in reactor containments

    Energy Technology Data Exchange (ETDEWEB)

    Weber, C.F.; Beahm, E.C.; Kress, T.S.

    1992-10-01

    Models are developed for many phenomena of interest concerning iodine behavior in reactor containments during severe accidents. Processes include speciation in both gas and liquid phases, reactions with surfaces, airborne aerosols, and other materials, and gas-liquid interface behavior. Although some models are largely empirical formulations, every effort has been made to construct mechanistic and rigorous descriptions of relevant chemical processes. All are based on actual experimental data generated at the Oak Ridge National Laboratory (ORNL) or elsewhere, and, hence, considerable data evaluation and parameter estimation are contained in this study. No application or encoding is attempted, but each model is stated in terms of rate processes, with the intention of allowing mechanistic simulation. Taken together, this collection of models represents a best estimate iodine behavior and transport in reactor accidents.

  16. Pebble Bed Reactor Dust Production Model

    Energy Technology Data Exchange (ETDEWEB)

    Abderrafi M. Ougouag; Joshua J. Cogliati

    2008-09-01

    The operation of pebble bed reactors, including fuel circulation, can generate graphite dust, which in turn could be a concern for internal components; and to the near field in the remote event of a break in the coolant circuits. The design of the reactor system must, therefore, take the dust into account and the operation must include contingencies for dust removal and for mitigation of potential releases. Such planning requires a proper assessment of the dust inventory. This paper presents a predictive model of dust generation in an operating pebble bed with recirculating fuel. In this preliminary work the production model is based on the use of the assumption of proportionality between the dust production and the normal force and distance traveled. The model developed in this work uses the slip distances and the inter-pebble forces computed by the authors’ PEBBLES. The code, based on the discrete element method, simulates the relevant static and kinetic friction interactions between the pebbles as well as the recirculation of the pebbles through the reactor vessel. The interaction between pebbles and walls of the reactor vat is treated using the same approach. The amount of dust produced is proportional to the wear coefficient for adhesive wear (taken from literature) and to the slip volume, the product of the contact area and the slip distance. The paper will compare the predicted volume with the measured production rates. The simulation tallies the dust production based on the location of creation. Two peak production zones from intra pebble forces are predicted within the bed. The first zone is located near the pebble inlet chute due to the speed of the dropping pebbles. The second peak zone occurs lower in the reactor with increased pebble contact force due to the weight of supported pebbles. This paper presents the first use of a Discrete Element Method simulation of pebble bed dust production.

  17. Elementary Reactions and Their Role in Gas-Phase Prebiotic Chemistry

    Directory of Open Access Journals (Sweden)

    Nadia Balucani

    2009-05-01

    Full Text Available The formation of complex organic molecules in a reactor filled with gaseous mixtures possibly reproducing the primitive terrestrial atmosphere and ocean demonstrated more than 50 years ago that inorganic synthesis of prebiotic molecules is possible, provided that some form of energy is provided to the system. After that groundbreaking experiment, gas-phase prebiotic molecules have been observed in a wide variety of extraterrestrial objects (including interstellar clouds, comets and planetary atmospheres where the physical conditions vary widely. A thorough characterization of the chemical evolution of those objects relies on a multi-disciplinary approach: 1 observations allow us to identify the molecules and their number densities as they are nowadays; 2 the chemistry which lies behind their formation starting from atoms and simple molecules is accounted for by complex reaction networks; 3 for a realistic modeling of such networks, a number of experimental parameters are needed and, therefore, the relevant molecular processes should be fully characterized in laboratory experiments. A survey of the available literature reveals, however, that much information is still lacking if it is true that only a small percentage of the elementary reactions considered in the models have been characterized in laboratory experiments. New experimental approaches to characterize the relevant elementary reactions in laboratory are presented and the implications of the results are discussed.

  18. Fischer-Tropsch Slurry Reactor modeling

    Energy Technology Data Exchange (ETDEWEB)

    Soong, Y.; Gamwo, I.K.; Harke, F.W. [Pittsburgh Energy Technology Center, PA (United States)] [and others

    1995-12-31

    This paper reports experimental and theoretical results on hydrodynamic studies. The experiments were conducted in a hot-pressurized Slurry-Bubble Column Reactor (SBCR). It includes experimental results of Drakeol-10 oil/nitrogen/glass beads hydrodynamic study and the development of an ultrasonic technique for measuring solids concentration. A model to describe the flow behavior in reactors was developed. The hydrodynamic properties in a 10.16 cm diameter bubble column with a perforated-plate gas distributor were studied at pressures ranging from 0.1 to 1.36 MPa, and at temperatures from 20 to 200{degrees}C, using a dual hot-wire probe with nitrogen, glass beads, and Drakeol-10 oil as the gas, solid, and liquid phase, respectively. It was found that the addition of 20 oil wt% glass beads in the system has a slight effect on the average gas holdup and bubble size. A well-posed three-dimensional model for bed dynamics was developed from an ill-posed model. The new model has computed solid holdup distributions consistent with experimental observations with no artificial {open_quotes}fountain{close_quotes} as predicted by the earlier model. The model can be applied to a variety of multiphase flows of practical interest. An ultrasonic technique is being developed to measure solids concentration in a three-phase slurry reactor. Preliminary measurements have been made on slurries consisting of molten paraffin wax, glass beads, and nitrogen bubbles at 180 {degrees}C and 0.1 MPa. The data show that both the sound speed and attenuation are well-defined functions of both the solid and gas concentrations in the slurries. The results suggest possibilities to directly measure solids concentration during the operation of an autoclave reactor containing molten wax.

  19. Comparison of catalytic ethylene polymerization in slurry and gas phase

    NARCIS (Netherlands)

    Daftaribesheli, Majid

    2009-01-01

    Polyethylene (PE) with the annual consumption of 70 million tones in 2007 is mostly produced in slurry, gas-phase or combination of both processes. This work focuses on a comparison between the slurry and gas phase processes. Why does PE produced in theses two processes can show extremely different

  20. Oxidative coupling of methane using inorganic membrane reactor

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Y.H.; Moser, W.R.; Dixon, A.G. [Worcester Polytechnic Institute, MA (United States)] [and others

    1995-12-31

    The goal of this research is to improve the oxidative coupling of methane in a catalytic inorganic membrane reactor. A specific target is to achieve conversion of methane to C{sub 2} hydrocarbons at very high selectivity and relatively higher yields than in fixed bed reactors by controlling the oxygen supply through the membrane. A membrane reactor has the advantage of precisely controlling the rate of delivery of oxygen to the catalyst. This facility permits balancing the rate of oxidation and reduction of the catalyst. In addition, membrane reactors minimize the concentration of gas phase oxygen thus reducing non selective gas phase reactions, which are believed to be a main route for formation of CO{sub x} products. Such gas phase reactions are a cause for decreased selectivity in oxidative coupling of methane in conventional flow reactors. Membrane reactors could also produce higher product yields by providing better distribution of the reactant gases over the catalyst than the conventional plug flow reactors. Modeling work which aimed at predicting the observed experimental trends in porous membrane reactors was also undertaken in this research program.

  1. Gas-Phase Growth of Heterostructures of Carbon Nanotubes and Bimetallic Nanowires

    Directory of Open Access Journals (Sweden)

    Whi Dong Kim

    2011-01-01

    Full Text Available A simple, inexpensive, and viable method for growing multiple heterostructured carbon nanotubes (CNTs over the entire surface of Ni-Al bimetallic nanowires (NWs in the gas phase was developed. Polymer-templated bimetallic nitrate NWs were produced by electrospinning in the first step, and subsequent calcination resulted in the formation of bimetallic oxide NWs by thermal decomposition. In the second step, free-floating bimetallic NWs were produced by spray pyrolysis in an environment containing hydrogen gas as a reducing gas. These NWs were continuously introduced into a thermal CVD reactor in order to grow CNTs in the gas phase. Scanning electron microscopy (SEM, transmission electron microscopy (TEM, and Raman spectrometry analyses revealed that the catalytic Ni sites exposed in the non-catalytic Al matrix over the entire surface of the bimetallic NWs were seeded to radially grow highly graphitized CNTs, which resembled “foxtail” structures. The grown CNTs were found to have a relatively uniform diameter of approximately 10±2 nm and 10 to 15 walls with a hollow core. The average length of the gas-phase-grown CNTs can be controlled between 100 and 1000 nm by adjusting the residence time of the free-floating bimetallic NWs in the thermal CVD reactor.

  2. Sugar Synthesis from a Gas-Phase Formose Reaction

    Science.gov (United States)

    Jalbout, Abraham F.; Abrell, Leif; Adamowicz, Ludwik; Polt, Robin; Apponi, A. J.; Ziurys, L. M.

    2007-06-01

    Prebiotic possibilities for the synthesis of interstellar ribose through a protic variant of the formose reaction under gas-phase conditions were studied in the absence of any known catalyst. The ion-molecule reaction products, diose and triose, were sought by mass spectrometry, and relevant masses were observed. Ab initio calculations were used to evaluate protic formose mechanism possibilities. A bilateral theoretical and experimental effort yielded a physical model for glycoaldehyde generation whereby a hydronium cation can mediate formaldehyde dimerization followed by covalent bond formation leading to diose and water. These results advance the possibility that ion-molecule reactions between formaldehyde (CH2O) and H3O+ lead to formose reaction products and inform us about potential sugar formation processes in interstellar space.

  3. Three-phase packed bed reactor with an evaporating solvent—II. Modelling of the reactor

    NARCIS (Netherlands)

    van Gelder, K.B.; Borman, P.C.; Weenink, R.E.; Westerterp, K.R.

    1990-01-01

    In this paper two models are presented for a three-phase catalytic packed bed reactor in which in evaporating solvent is used to absorb and remove most of the reaction heat. A plug flow model and a model comprising mass and heat dispersion in the reactor are discussed. The results of both models are

  4. Site-specific analysis of gas-phase hydrogen/deuterium exchange of peptides and proteins by electron transfer dissociation.

    Science.gov (United States)

    Rand, Kasper D; Pringle, Steven D; Morris, Michael; Brown, Jeffery M

    2012-02-21

    To interpret the wealth of information contained in the hydrogen/deuterium exchange (HDX) behavior of peptides and proteins in the gas-phase, analytical tools are needed to resolve the HDX of individual exchanging sites. Here we show that ETD can be combined with fast gas-phase HDX in ND(3) gas and used to monitor the exchange of side-chain hydrogens of individual residues in both small peptide ions and larger protein ions a few milliseconds after electrospray. By employing consecutive traveling wave ion guides in a mass spectrometer, peptide and protein ions were labeled on-the-fly (0.1-10 ms) in ND(3) gas and subsequently fragmented by ETD. Fragment ions were separated using ion mobility and mass analysis enabled the determination of the gas-phase deuterium uptake of individual side-chain sites in a range of model peptides of different size and sequence as well as two proteins; cytochrome C and ubiquitin. Gas-phase HDX-ETD experiments on ubiquitin ions ionized from both denaturing and native solution conditions suggest that residue-specific HDX of side-chain hydrogens is sensitive to secondary and tertiary structural features occurring in both near-native and unfolded gas-phase conformers present shortly after electrospray. The described approach for online gas-phase HDX and ETD paves the way for making mass spectrometry techniques based on gas-phase HDX more applicable in bioanalytical research.

  5. Oxidative potential of gas phase combustion emissions - An underestimated and potentially harmful component of air pollution from combustion processes

    Science.gov (United States)

    Stevanovic, S.; Vaughan, A.; Hedayat, F.; Salimi, F.; Rahman, M. M.; Zare, A.; Brown, R. A.; Brown, R. J.; Wang, H.; Zhang, Z.; Wang, X.; Bottle, S. E.; Yang, I. A.; Ristovski, Z. D.

    2017-06-01

    The oxidative potential (OP) of the gas phase is an important and neglected aspect of environmental toxicity. Whilst prolonged exposure to particulate matter (PM) associated reactive oxygen species (ROS) have been shown to lead to negative health effects, the potential for compounds in gas phase to cause similar effects is yet to be understood. In this study we describe: the significance of the gas phase OP generated through vehicle emissions; discuss the origin and evolution of species contributing to measured OP; and report on the impact of gas phase OP on human lung cells. The model aerosol for this study was exhaust emitted from a Euro III Common-rail diesel engine fuelled with different blends of diesel and biodiesel. The gas phase of these emissions was found to be potentially as hazardous as the particle phase. Fuel oxygen content was found to negatively correlate with the gas phase OP, and positively correlate with particle phase OP. This signifies a complex interaction between reactive species present in gas and particle phase. Furthermore, this interaction has an overarching effect on the OP of both particle and gas phase, and therefore the toxicity of combustion emissions.

  6. Decomposition of gas-phase diphenylether at 473 K by electron beam generated plasma

    CERN Document Server

    Kim, H H; Kojima, T

    2003-01-01

    Decomposition of gas-phase diphenylether (DPE) in the order of several parts per million by volume (ppmv) was studied as a model compound of dioxin using a flow-type electron-beam reactor at an elevated temperature of 473 K. The ground state oxygen ( sup 3 P) atoms played an important role in the decomposition of DPE resulting in the formation of 1,4-hydroquinone (HQ) as a major ring retaining product. The high yield of hydroquinone indicated that the breakage of ether bond (C-O) is important in the initial step of DPE decomposition. Ring cleavage products were CO and CO sub 2 , and NO sub 2 was also produced from background N sub 2 -O sub 2. The sum of the yields of HQ, CO sub 2 and CO accounts for over 90% of the removed DPE. Hydroxyl radicals (OH) were less important in the dilute DPE decomposition at a high water content, and were mostly consumed by recombination reactions to form hydrogen peroxide. The smaller the initial DPE concentrations, the higher the decomposition efficiency and the lower the yield...

  7. Mathematical modelling of water radiolysis kinetics under reactor conditions

    International Nuclear Information System (INIS)

    Khodulev, L.B.; Shapova, E.A.

    1989-01-01

    Experimental data on coolant radiolysis (RBMK-1000 reactor) were used to construct mathematical model of water radiolysis kinetics under reactor conditions. Good agreement of calculation results with the experiment is noted

  8. Dynamic Comparison of Three- and Four-Equation Reactor Core Models in a Full-Scope Power Plant Training Simulator

    International Nuclear Information System (INIS)

    Espinosa-Paredes, Gilberto; Alvarez-Ramirez, Jose; Nunez-Carrera, Alejandro; Garcia-Gutierrez, Alfonso; Martinez-Mendez, Elizabeth Jeannette

    2004-01-01

    A comparative analysis of the dynamic behavior of a boiling water reactor in a full-scope power plant simulator for operator training is presented. Three- and four-equation reactor core models were used to examine three transients following tests described in acceptance test procedures: scram, loss of feedwater flow, and closure of main isolation valves. The three-equation model consists of water and steam mixture momentum, including mass and energy balances. The four-equation model is based on liquid and gas phase mass balances, together with a drift-flux approach for the analysis of phase separation. Analysis of the models showed that the scram transient was slightly different for three- and four-equation models. The drift-flux effects can explain such differences. Regarding the loss-of-feedwater transient, the predicted steam flow after scram is larger for the three-equation model. Finally, for the transient related to the closure of main steam isolation valves, the three-equation model provides slightly different results for the pressure change, which affects reactor level behavior

  9. Gas-phase synthesis of semiconductor nanocrystals and its applications

    Science.gov (United States)

    Mandal, Rajib

    Luminescent nanomaterials is a newly emerging field that provides challenges not only to fundamental research but also to innovative technology in several areas such as electronics, photonics, nanotechnology, display, lighting, biomedical engineering and environmental control. These nanomaterials come in various forms, shapes and comprises of semiconductors, metals, oxides, and inorganic and organic polymers. Most importantly, these luminescent nanomaterials can have different properties owing to their size as compared to their bulk counterparts. Here we describe the use of plasmas in synthesis, modification, and deposition of semiconductor nanomaterials for luminescence applications. Nanocrystalline silicon is widely known as an efficient and tunable optical emitter and is attracting great interest for applications in several areas. To date, however, luminescent silicon nanocrystals (NCs) have been used exclusively in traditional rigid devices. For the field to advance towards new and versatile applications for nanocrystal-based devices, there is a need to investigate whether these NCs can be used in flexible and stretchable devices. We show how the optical and structural/morphological properties of plasma-synthesized silicon nanocrystals (Si NCs) change when they are deposited on stretchable substrates made of polydimethylsiloxane (PDMS). Synthesis of these NCs was performed in a nonthermal, low-pressure gas phase plasma reactor. To our knowledge, this is the first demonstration of direct deposition of NCs onto stretchable substrates. Additionally, in order to prevent oxidation and enhance the luminescence properties, a silicon nitride shell was grown around Si NCs. We have demonstrated surface nitridation of Si NCs in a single step process using non?thermal plasma in several schemes including a novel dual-plasma synthesis/shell growth process. These coated NCs exhibit SiNx shells with composition depending on process parameters. While measurements including

  10. Empirical process modeling in fast breeder reactors

    International Nuclear Information System (INIS)

    Ikonomopoulos, A.; Endou, A.

    1998-01-01

    A non-linear multi-input/single output (MISO) empirical model is introduced for monitoring vital system parameters in a nuclear reactor environment. The proposed methodology employs a scheme of non-parametric smoothing that models the local dynamics of each fitting point individually, as opposed to global modeling techniques--such as multi-layer perceptrons (MLPs)--that attempt to capture the dynamics of the entire design space. The stimulation for employing local models in monitoring rises from one's desire to capture localized idiosyncrasies of the dynamic system utilizing independent estimators. This approach alleviates the effect of negative interference between old and new observations enhancing the model prediction capabilities. Modeling the behavior of any given system comes down to a trade off between variance and bias. The building blocks of the proposed approach are tailored to each data set through two separate, adaptive procedures in order to optimize the bias-variance reconciliation. Hetero-associative schemes of the technique presented exhibit insensitivity to sensor noise and provide the operator with accurate predictions of the actual process signals. A comparison between the local model and MLP prediction capabilities is performed and the results appear in favor of the first method. The data used to demonstrate the potential of local regression have been obtained during two startup periods of the Monju fast breeder reactor (FBR)

  11. Thermal-hydraulic modeling of reactivity accidents in MTR reactors

    Directory of Open Access Journals (Sweden)

    Khater Hany

    2006-01-01

    Full Text Available This paper describes the development of a dynamic model for the thermal-hydraulic analysis of MTR research reactors during a reactivity insertion accident. The model is formulated for coupling reactor kinetics with feedback reactivity and reactor core thermal-hydraulics. To represent the reactor core, two types of channels are considered, average and hot channels. The developed computer program is compiled and executed on a personal computer, using the FORTRAN language. The model is validated by safety-related benchmark calculations for MTR-TYPE reactors of IAEA 10 MW generic reactor for both slow and fast reactivity insertion transients. A good agreement is shown between the present model and the benchmark calculations. Then, the model is used for simulating the uncontrolled withdrawal of a control rod of an ETRR-2 reactor in transient with over power scram trip. The model results for ETRR-2 are analyzed and discussed.

  12. Development of a system model for advanced small modular reactors.

    Energy Technology Data Exchange (ETDEWEB)

    Lewis, Tom Goslee,; Holschuh, Thomas Vernon,

    2014-01-01

    This report describes a system model that can be used to analyze three advance small modular reactor (SMR) designs through their lifetime. Neutronics of these reactor designs were evaluated using Monte Carlo N-Particle eXtended (MCNPX/6). The system models were developed in Matlab and Simulink. A major thrust of this research was the initial scoping analysis of Sandias concept of a long-life fast reactor (LLFR). The inherent characteristic of this conceptual design is to minimize the change in reactivity over the lifetime of the reactor. This allows the reactor to operate substantially longer at full power than traditional light water reactors (LWRs) or other SMR designs (e.g. high temperature gas reactor (HTGR)). The system model has subroutines for lifetime reactor feedback and operation calculations, thermal hydraulic effects, load demand changes and a simplified SCO2 Brayton cycle for power conversion.

  13. The nature of ionic liquids in the gas phase.

    Science.gov (United States)

    Leal, João P; Esperança, José M S S; da Piedade, Manuel E Minas; Lopes, José N Canongia; Rebelo, Luís P N; Seddon, Kenneth R

    2007-07-19

    Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) experiments showed that when aprotic ionic liquids vaporize under pressure and temperature conditions similar to those of a reduced-pressure distillation, the gas phase is composed of discrete anion-cation pairs. The evolution of the mass spectrometric signals recorded during fractional distillations of binary ionic liquid mixtures allowed us to monitor the changes of the gas-phase composition and the relative volatility of the components. In addition, we have studied a protic ionic liquid, and demonstrated that it exists as separated neutral molecules in the gas phase.

  14. From Reactor to Rheology in LDPE Modeling

    International Nuclear Information System (INIS)

    Read, Daniel J.; Das, Chinmay; Auhl, Dietmar; McLeish, Tom C. B.; Kapnistos, Michael; Doelder, Jaap den; Vittorias, Iakovos

    2008-01-01

    In recent years the association between molecular structure and linear rheology has been established and well-understood through the tube concept and its extensions for well-characterized materials (e.g. McLeish, Adv. Phys. 2002). However, for industrial branched polymeric material at processing conditions this piece of information is missing. A large number of phenomenological models have been developed to describe the nonlinear response of polymers. But none of these models takes into account the underlying molecular structure, leading to a fitting procedure with arbitrary fitting parameters. The goal of applied molecular rheology is a predictive scheme that runs in its entirety from the molecular structure from the reactor to the non-linear rheology of the resin. In our approach, we use a model for the industrial reactor to explicitly generate the molecular structure ensemble of LDPE's, (Tobita, J. Polym. Sci. B 2001), which are consistent with the analytical information. We calculate the linear rheology of the LDPE ensemble with the use of a tube model for branched polymers (Das et al., J. Rheol. 2006). We then, separate the contribution of the stress decay to a large number of pompom modes (McLeish et al., J. Rheol. 1998 and Inkson et al., J. Rheol. 1999) with the stretch time and the priority variables corresponding to the actual ensemble of molecules involved. This multimode pompom model allows us to predict the nonlinear properties without any fitting parameter. We present and analyze our results in comparison with experimental data on industrial materials

  15. Study of Iodine Behavior in the Gas Phase during a Severe Accident

    International Nuclear Information System (INIS)

    Kim, Hanchul; Cho, Yeonghun; Ryu, Myunghyun

    2014-01-01

    Among the iodine species, the organic iodides produced from the reaction between iodine and organics such as paint, are not easily trapped by the filters during the containment venting following a severe accident. Korea Institute of Nuclear Safety (KINS) has been studying this issue, joining international research programs such as ISTP-EPICUR, OECDBIP and OECD-STEM. In the course of this study, a simple iodine model, RAIM (Radio-Active Iodine chemistry Model) has been developed (Oh et al., 2011), based on the IMOD methodology, and other previous studies. This paper deals with our recent activities on this study, including the development of the model for the iodine reactions in gas phase. Iodine reactions in gas phase were modeled and added to the RAIM code, taking into account several relevant reactions such as formation of ARP, iodine oxide, and organic iodides in gas phase. RAIM was then applied to analyze the S2-6-5-2 test for which iodine-loaded coupons were tested in gas phase. The analysis results show a reasonable estimation of volatile iodine concentration with the desorption rate constant of about 10 -6 s -1 , while those of the other iodine species overestimated for the whole period of the test. It reveals the need to determine appropriate values for the rate constants for formation of iodine oxides and organic iodides

  16. Operando Spectroscopy of the Gas-Phase Aldol Condensation of Propanal over Solid Base Catalysts

    NARCIS (Netherlands)

    Hernández-giménez, Ana M.; Ruiz-martínez, Javier; Puértolas, Begoña; Pérez-ramírez, Javier; Bruijnincx, Pieter C. A.; Weckhuysen, Bert M.

    2017-01-01

    The gas-phase aldol condensation of propanal, taken as model for the aldehyde components in bio-oils, has been studied with a combined operando set-up allowing to perform FT-IR & UV–Vis diffuse reflectance spectroscopy (DRS) with on-line mass spectrometry (MS). The selected solid base catalysts, a

  17. Gas phase polymerization of propylene. Reaction kinetics and molecular weight distribution

    NARCIS (Netherlands)

    Meier, G.B.; Weickert, G.; van Swaaij, Willibrordus Petrus Maria

    2001-01-01

    Gas-phase polymerizations have been executed at different temperatures, pressures, and hydrogen concentrations using Me2Si[Ind]2ZrCl2 / methylaluminoxane / SiO2(Pennsylvania Quarts) as a catalyst. The reaction rate curves have been described by a kinetic model, which takes into account the initially

  18. Structure analysis of large argon clusters from gas-phase electron diffraction data: some recent results

    NARCIS (Netherlands)

    van de Waal, B.W.

    1999-01-01

    An up-to-date overview of recent developments in the structure elucidation of large ArN-clusters (103gas-phase electron diffraction data, is given. Although a satisfactory model for N3000 had been found in 1996, the size range beyond N10,000 presents new and unexpected problems.

  19. The Significance of Gas-Phase Mass Transport in Assessment of kchem and Dchem

    DEFF Research Database (Denmark)

    Lohne, Ørjan Fossmark; Søgaard, Martin; Wiik, Kjell

    2013-01-01

    In this work, the validity of electrical conductivity relaxation (ECR) as a method for the assessment of chemical surface exchange, kchem, and bulk diffusion, Dchem, coefficients is investigated with respect to mass transport limitations in the gas phase. A model encompassing both the oxygen...

  20. Nuclear reactor core modelling in multifunctional simulators

    Energy Technology Data Exchange (ETDEWEB)

    Puska, E.K. [VTT Energy, Nuclear Energy, Espoo (Finland)

    1999-06-01

    The thesis concentrates on the development of nuclear reactor core models for the APROS multifunctional simulation environment and the use of the core models in various kinds of applications. The work was started in 1986 as a part of the development of the entire APROS simulation system. The aim was to create core models that would serve in a reliable manner in an interactive, modular and multifunctional simulator/plant analyser environment. One-dimensional and three-dimensional core neutronics models have been developed. Both models have two energy groups and six delayed neutron groups. The three-dimensional finite difference type core model is able to describe both BWR- and PWR-type cores with quadratic fuel assemblies and VVER-type cores with hexagonal fuel assemblies. The one- and three-dimensional core neutronics models can be connected with the homogeneous, the five-equation or the six-equation thermal hydraulic models of APROS. The key feature of APROS is that the same physical models can be used in various applications. The nuclear reactor core models of APROS have been built in such a manner that the same models can be used in simulator and plant analyser applications, as well as in safety analysis. In the APROS environment the user can select the number of flow channels in the three-dimensional reactor core and either the homogeneous, the five- or the six-equation thermal hydraulic model for these channels. The thermal hydraulic model and the number of flow channels have a decisive effect on the calculation time of the three-dimensional core model and thus, at present, these particular selections make the major difference between a safety analysis core model and a training simulator core model. The emphasis on this thesis is on the three-dimensional core model and its capability to analyse symmetric and asymmetric events in the core. The factors affecting the calculation times of various three-dimensional BWR, PWR and WWER-type APROS core models have been

  1. Ethylene epoxidation promoted by methane gas-phase thermic oxidation. The influence of temperature

    International Nuclear Information System (INIS)

    Grigoryan, R.R.; Arsentiev, S.D.; Mantashyan, A.A.

    2009-01-01

    Ethylene epoxidation promoted by methane gas-phase thermic oxidation has been studied. The studies were carried out in a two-sectional reactor under flow conditions. The experiments were performed in different temperatures in the sections of the reactor. It was shown that when methane is oxidized in the first section of the reactor and ethylene is put into the second section, epoxidation of olefin occurs through the alkyl peroxy radical interaction with double bond of olefin. It was established that the dependences of epoxidation rate on temperatures in both first and second sections pass trough maximum. The substitution of methane with inert gas (argon) in the first section leads to significant decrease of rate of ethylene oxide accumulation in the second section

  2. Monte Carlo modelling of TRIGA research reactor

    International Nuclear Information System (INIS)

    El Bakkari, B.; Nacir, B.; El Bardouni, T.; El Younoussi, C.; Merroun, O.; Htet, A.; Boulaich, Y.; Zoubair, M.; Boukhal, H.; Chakir, M.

    2010-01-01

    The Moroccan 2 MW TRIGA MARK II research reactor at Centre des Etudes Nucleaires de la Maamora (CENM) achieved initial criticality on May 2, 2007. The reactor is designed to effectively implement the various fields of basic nuclear research, manpower training, and production of radioisotopes for their use in agriculture, industry, and medicine. This study deals with the neutronic analysis of the 2-MW TRIGA MARK II research reactor at CENM and validation of the results by comparisons with the experimental, operational, and available final safety analysis report (FSAR) values. The study was prepared in collaboration between the Laboratory of Radiation and Nuclear Systems (ERSN-LMR) from Faculty of Sciences of Tetuan (Morocco) and CENM. The 3-D continuous energy Monte Carlo code MCNP (version 5) was used to develop a versatile and accurate full model of the TRIGA core. The model represents in detailed all components of the core with literally no physical approximation. Continuous energy cross-section data from the more recent nuclear data evaluations (ENDF/B-VI.8, ENDF/B-VII.0, JEFF-3.1, and JENDL-3.3) as well as S(α, β) thermal neutron scattering functions distributed with the MCNP code were used. The cross-section libraries were generated by using the NJOY99 system updated to its more recent patch file 'up259'. The consistency and accuracy of both the Monte Carlo simulation and neutron transport physics were established by benchmarking the TRIGA experiments. Core excess reactivity, total and integral control rods worth as well as power peaking factors were used in the validation process. Results of calculations are analysed and discussed.

  3. Monte Carlo modelling of TRIGA research reactor

    Science.gov (United States)

    El Bakkari, B.; Nacir, B.; El Bardouni, T.; El Younoussi, C.; Merroun, O.; Htet, A.; Boulaich, Y.; Zoubair, M.; Boukhal, H.; Chakir, M.

    2010-10-01

    The Moroccan 2 MW TRIGA MARK II research reactor at Centre des Etudes Nucléaires de la Maâmora (CENM) achieved initial criticality on May 2, 2007. The reactor is designed to effectively implement the various fields of basic nuclear research, manpower training, and production of radioisotopes for their use in agriculture, industry, and medicine. This study deals with the neutronic analysis of the 2-MW TRIGA MARK II research reactor at CENM and validation of the results by comparisons with the experimental, operational, and available final safety analysis report (FSAR) values. The study was prepared in collaboration between the Laboratory of Radiation and Nuclear Systems (ERSN-LMR) from Faculty of Sciences of Tetuan (Morocco) and CENM. The 3-D continuous energy Monte Carlo code MCNP (version 5) was used to develop a versatile and accurate full model of the TRIGA core. The model represents in detailed all components of the core with literally no physical approximation. Continuous energy cross-section data from the more recent nuclear data evaluations (ENDF/B-VI.8, ENDF/B-VII.0, JEFF-3.1, and JENDL-3.3) as well as S( α, β) thermal neutron scattering functions distributed with the MCNP code were used. The cross-section libraries were generated by using the NJOY99 system updated to its more recent patch file "up259". The consistency and accuracy of both the Monte Carlo simulation and neutron transport physics were established by benchmarking the TRIGA experiments. Core excess reactivity, total and integral control rods worth as well as power peaking factors were used in the validation process. Results of calculations are analysed and discussed.

  4. The Genealogical Tree of Ethanol: Gas-phase Formation of Glycolaldehyde, Acetic Acid, and Formic Acid

    Science.gov (United States)

    Skouteris, Dimitrios; Balucani, Nadia; Ceccarelli, Cecilia; Vazart, Fanny; Puzzarini, Cristina; Barone, Vincenzo; Codella, Claudio; Lefloch, Bertrand

    2018-02-01

    Despite the harsh conditions of the interstellar medium, chemistry thrives in it, especially in star-forming regions where several interstellar complex organic molecules (iCOMs) have been detected. Yet, how these species are synthesized is a mystery. The majority of current models claim that this happens on interstellar grain surfaces. Nevertheless, evidence is mounting that neutral gas-phase chemistry plays an important role. In this paper, we propose a new scheme for the gas-phase synthesis of glycolaldehyde, a species with a prebiotic potential and for which no gas-phase formation route was previously known. In the proposed scheme, the ancestor is ethanol and the glycolaldehyde sister species are acetic acid (another iCOM with unknown gas-phase formation routes) and formic acid. For the reactions of the new scheme with no available data, we have performed electronic structure and kinetics calculations deriving rate coefficients and branching ratios. Furthermore, after a careful review of the chemistry literature, we revised the available chemical networks, adding and correcting several reactions related to glycolaldehyde, acetic acid, and formic acid. The new chemical network has been used in an astrochemical model to predict the abundance of glycolaldehyde, acetic acid, and formic acid. The predicted abundance of glycolaldehyde depends on the ethanol abundance in the gas phase and is in excellent agreement with the measured one in hot corinos and shock sites. Our new model overpredicts the abundance of acetic acid and formic acid by about a factor of 10, which might imply a yet incomplete reaction network.

  5. Incorporation of Reaction Kinetics into a Multiphase, Hydrodynamic Model of a Fischer Tropsch Slurry Bubble Column Reactor

    Energy Technology Data Exchange (ETDEWEB)

    Donna Guillen, PhD; Anastasia Gribik; Daniel Ginosar, PhD; Steven P. Antal, PhD

    2008-11-01

    This paper describes the development of a computational multiphase fluid dynamics (CMFD) model of the Fischer Tropsch (FT) process in a Slurry Bubble Column Reactor (SBCR). The CMFD model is fundamentally based which allows it to be applied to different industrial processes and reactor geometries. The NPHASE CMFD solver [1] is used as the robust computational platform. Results from the CMFD model include gas distribution, species concentration profiles, and local temperatures within the SBCR. This type of model can provide valuable information for process design, operations and troubleshooting of FT plants. An ensemble-averaged, turbulent, multi-fluid solution algorithm for the multiphase, reacting flow with heat transfer was employed. Mechanistic models applicable to churn turbulent flow have been developed to provide a fundamentally based closure set for the equations. In this four-field model formulation, two of the fields are used to track the gas phase (i.e., small spherical and large slug/cap bubbles), and the other two fields are used for the liquid and catalyst particles. Reaction kinetics for a cobalt catalyst is based upon values reported in the published literature. An initial, reaction kinetics model has been developed and exercised to demonstrate viability of the overall solution scheme. The model will continue to be developed with improved physics added in stages.

  6. A WIMS-NESTLE reactor physics model for an RBMK reactor

    International Nuclear Information System (INIS)

    Perry, R.T.; Meriwether, G.H.

    1996-01-01

    This work describes the static neutronic calculations made for a three-dimensional model of an RBMK (Russian) reactor. Future work will involve the use of this neutronic model and a thermal-hydraulic model in coupled calculations. The lattice code, WIMS-D, was used to obtain the cross sections for the static neutronic calculations. The static reactor neutronic calculations were made with NESTLE, a three-dimensional nodal diffusion code. The methods used to establish an RBMK reactor model for use in these codes are discussed, and the cross sections calculated are given

  7. Gasification in pulverized coal flames. Final report (Part I). Pulverized coal combustion and gasification in a cyclone reactor: experiment and model

    Energy Technology Data Exchange (ETDEWEB)

    Barnhart, J. S.; Laurendeau, N. M.

    1979-05-01

    A unified experimental and analytical study of pulverized coal combustion and low-BTU gasification in an atmospheric cyclone reactor was performed. Experimental results include several series of coal combustion tests and a coal gasification test carried out via fuel-rich combustion without steam addition. Reactor stability was excellent over a range of equivalence ratios from .67 to 2.4 and air flowrates from 60 to 220 lb/hr. Typical carbon efficiencies were 95% for air-rich and stoichiometric tests and 80% for gasification tests. The best gasification results were achieved at an equivalence ratio of 2.0, where the carbon, cold gas and hot gas efficiencies were 83, 45 and 75%, respectively. The corresponding product gas heating value was 70 BTU/scf. A macroscopic model of coal combustion in the cyclone has been developed. Fuel-rich gasification can also be modeled through a gas-phase equilibrium treatment. Fluid mechanics are modeled by a particle force balance and a series combination of a perfectly stirred reactor and a plug flow reactor. Kinetic treatments of coal pyrolysis, char oxidation and carbon monoxide oxidation are included. Gas composition and temperature are checked against equilibrium values. The model predicts carbon efficiency, gas composition and temperature and reactor heat loss; gasification parameters, such as cold and hot gas efficiency and make gas heating value, are calculated for fuel-rich conditions. Good agreement exists between experiment and theory for conditions of this investigation.

  8. Diffusion Monte Carlo simulations of gas phase and adsorbed D2-(H2)n clusters

    Science.gov (United States)

    Curotto, E.; Mella, M.

    2018-03-01

    We have computed ground state energies and analyzed radial distributions for several gas phase and adsorbed D2(H2)n and HD(H2)n clusters. An external model potential designed to mimic ionic adsorption sites inside porous materials is used [M. Mella and E. Curotto, J. Phys. Chem. A 121, 5005 (2017)]. The isotopic substitution lowers the ground state energies by the expected amount based on the mass differences when these are compared with the energies of the pure clusters in the gas phase. A similar impact is found for adsorbed aggregates. The dissociation energy of D2 from the adsorbed clusters is always much higher than that of H2 from both pure and doped aggregates. Radial distributions of D2 and H2 are compared for both the gas phase and adsorbed species. For the gas phase clusters, two types of hydrogen-hydrogen interactions are considered: one based on the assumption that rotations and translations are adiabatically decoupled and the other based on nonisotropic four-dimensional potential. In the gas phase clusters of sufficiently large size, we find the heavier isotopomer more likely to be near the center of mass. However, there is a considerable overlap among the radial distributions of the two species. For the adsorbed clusters, we invariably find the heavy isotope located closer to the attractive interaction source than H2, and at the periphery of the aggregate, H2 molecules being substantially excluded from the interaction with the source. This finding rationalizes the dissociation energy results. For D2-(H2)n clusters with n ≥12 , such preference leads to the desorption of D2 from the aggregate, a phenomenon driven by the minimization of the total energy that can be obtained by reducing the confinement of (H2)12. The same happens for (H2)13, indicating that such an effect may be quite general and impact on the absorption of quantum species inside porous materials.

  9. The MEDICI reactor cavity model: Chapter 5

    International Nuclear Information System (INIS)

    Bergeron, K.D.; Trebilcock, W.

    1983-01-01

    The MEDICI reactor cavity model is currently under development with the goal of providing a flexible, relatively realistic treatment of ex-vessel severe accident phenomena suitable for large system codes like CONTAIN and MELCOR. The code is being developed with an emphasis on top-down design, to facilitate adaptability and multiple applications. A brief description of the overall code structure is provided. One of the key new models is then described in more detail. This is a dynamic quench model for debris beds. An example calculation using this model is presented. The question of whether it is necessary to consider the simultaneous motion of the quench front and ablation of the concrete is addressed with some scoping models. It is found that for realistic parameters and coolable beds, concrete ablation is too slow a process to be important on the quenching time scale. Remelt in the dry zone, however, is found to be potentially important on this time scale, so quench and remelt are considered simultaneously

  10. CFD spray simulations for nuclear reactor safety applications with Lagrangian approach for droplet modelling

    International Nuclear Information System (INIS)

    Babic, M.; Kljenak, I.

    2007-01-01

    The purposes of containment spray system operation during a severe accident in a light water reactor (LWR) nuclear power plant (NPP) are to depressurize the containment by steam condensation on spray droplets, to reduce the risk of hydrogen burning by mixing the containment atmosphere, and to collect radioactive aerosols from the containment atmosphere. While the depressurization may be predicted fairly well using lumped-parameter codes, the prediction of mixing and collection of aerosols requires a local description of transport phenomena. In the present work, modelling of sprays on local instantenous scale is presented and the Design of Experiment (DOE) method is used to assess the influence of boundary conditions on the simulation results. Simulation results are compared to the TOSQAN 101 spray test, which was used for a benchmarking exercise in the European Severe accident research network of excellence (SARNET). The modelling approach is based on a Lagrangian description of the dispersed liquid phase (droplets), an Eulerian approach for the description of the continuous gas phase, and a two-way interaction between the phases. The simulations are performed using a combination of the computational fluid dynamics (CFD) code CFX4.4, which solves the gas transport equations, and of a newly proposed dedicated Lagrangian droplet-tracking code. (author)

  11. Precursor-Less Coating of Nanoparticles in the Gas Phase

    Directory of Open Access Journals (Sweden)

    Tobias V. Pfeiffer

    2015-03-01

    Full Text Available This article introduces a continuous, gas-phase method for depositing thin metallic coatings onto (nanoparticles using a type of physical vapor deposition (PVD at ambient pressure and temperature. An aerosol of core particles is mixed with a metal vapor cloud formed by spark ablation by passing the aerosol through the spark zone using a hollow electrode configuration. The mixing process rapidly quenches the vapor, which condenses onto the core particles at a timescale of several tens of milliseconds in a manner that can be modeled as bimodal coagulation. Gold was deposited onto core nanoparticles consisting of silver or polystyrene latex, and silver was deposited onto gold nanoparticles. The coating morphology depends on the relative surface energies of the core and coating materials, similar to the growth mechanisms known for thin films: a coating made of a substance having a high surface energy typically results in a patchy coverage, while a coating material with a low surface energy will normally “wet” the surface of a core particle. The coated particles remain gas-borne, allowing further processing.

  12. Adapting Dynamic Mathematical Models to a Pilot Anaerobic Digestion Reactor

    Directory of Open Access Journals (Sweden)

    F. Haugen, R. Bakke, and B. Lie

    2013-04-01

    Full Text Available A dynamic model has been adapted to a pilot anaerobic reactor fed diarymanure. Both steady-state data from online sensors and laboratory analysis anddynamic operational data from online sensors are used in the model adaptation.The model is based on material balances, and comprises four state variables,namely biodegradable volatile solids, volatile fatty acids, acid generatingmicrobes (acidogens, and methane generating microbes (methanogens. The modelcan predict the methane gas flow produced in the reactor. The model may beused for optimal reactor design and operation, state-estimation and control.Also, a dynamic model for the reactor temperature based on energy balance ofthe liquid in the reactor is adapted. This model may be used for optimizationand control when energy and economy are taken into account.

  13. Advanced Small Modular Reactor Economics Model Development

    Energy Technology Data Exchange (ETDEWEB)

    Harrison, Thomas J [ORNL

    2014-10-01

    The US Department of Energy Office of Nuclear Energy’s Advanced Small Modular Reactor (SMR) research and development activities focus on four key areas: Developing assessment methods for evaluating advanced SMR technologies and characteristics; and Developing and testing of materials, fuels and fabrication techniques; and Resolving key regulatory issues identified by US Nuclear Regulatory Commission and industry; and Developing advanced instrumentation and controls and human-machine interfaces. This report focuses on development of assessment methods to evaluate advanced SMR technologies and characteristics. Specifically, this report describes the expansion and application of the economic modeling effort at Oak Ridge National Laboratory. Analysis of the current modeling methods shows that one of the primary concerns for the modeling effort is the handling of uncertainty in cost estimates. Monte Carlo–based methods are commonly used to handle uncertainty, especially when implemented by a stand-alone script within a program such as Python or MATLAB. However, a script-based model requires each potential user to have access to a compiler and an executable capable of handling the script. Making the model accessible to multiple independent analysts is best accomplished by implementing the model in a common computing tool such as Microsoft Excel. Excel is readily available and accessible to most system analysts, but it is not designed for straightforward implementation of a Monte Carlo–based method. Using a Monte Carlo algorithm requires in-spreadsheet scripting and statistical analyses or the use of add-ons such as Crystal Ball. An alternative method uses propagation of error calculations in the existing Excel-based system to estimate system cost uncertainty. This method has the advantage of using Microsoft Excel as is, but it requires the use of simplifying assumptions. These assumptions do not necessarily bring into question the analytical results. In fact, the

  14. Stochastic processes analysis in nuclear reactor using ARMA models

    International Nuclear Information System (INIS)

    Zavaljevski, N.

    1990-01-01

    The analysis of ARMA model derived from general stochastic state equations of nuclear reactor is given. The dependence of ARMA model parameters on the main physical characteristics of RB nuclear reactor in Vinca is presented. Preliminary identification results are presented, observed discrepancies between theory and experiment are explained and the possibilities of identification improvement are anticipated. (author)

  15. Application of autoregressive moving average model in reactor noise analysis

    International Nuclear Information System (INIS)

    Tran Dinh Tri

    1993-01-01

    The application of an autoregressive (AR) model to estimating noise measurements has achieved many successes in reactor noise analysis in the last ten years. The physical processes that take place in the nuclear reactor, however, are described by an autoregressive moving average (ARMA) model rather than by an AR model. Consequently more correct results could be obtained by applying the ARMA model instead of the AR model to reactor noise analysis. In this paper the system of the generalised Yule-Walker equations is derived from the equation of an ARMA model, then a method for its solution is given. Numerical results show the applications of the method proposed. (author)

  16. A model to describe the performance of the UASB reactor.

    Science.gov (United States)

    Rodríguez-Gómez, Raúl; Renman, Gunno; Moreno, Luis; Liu, Longcheng

    2014-04-01

    A dynamic model to describe the performance of the Upflow Anaerobic Sludge Blanket (UASB) reactor was developed. It includes dispersion, advection, and reaction terms, as well as the resistances through which the substrate passes before its biotransformation. The UASB reactor is viewed as several continuous stirred tank reactors connected in series. The good agreement between experimental and simulated results shows that the model is able to predict the performance of the UASB reactor (i.e. substrate concentration, biomass concentration, granule size, and height of the sludge bed).

  17. Estimating fuel octane numbers from homogeneous gas-phase ignition delay times

    KAUST Repository

    Naser, Nimal

    2017-11-05

    Fuel octane numbers are directly related to the autoignition properties of fuel/air mixtures in spark ignition (SI) engines. This work presents a methodology to estimate the research and the motor octane numbers (RON and MON) from homogeneous gas-phase ignition delay time (IDT) data calculated at various pressures and temperatures. The hypothesis under investigation is that at specific conditions of pressure and temperature (i.e., RON-like and MON-like conditions), fuels with IDT identical to that of a primary reference fuel (PRF) have the same octane rating. To test this hypothesis, IDTs with a detailed gasoline surrogate chemical kinetic model have been calculated at various temperatures and pressures. From this dataset, temperatures that best represent RON and MON have been correlated at a specified pressure. Correlations for pressures in the range of 10–50 bar were obtained. The proposed correlations were validated with toluene reference fuels (TRF), toluene primary reference fuels (TPRF), ethanol reference fuels (ERF), PRFs and TPRFs with ethanol, and multi-component gasoline surrogate mixtures. The predicted RON and MON showed satisfactory accuracy against measurements obtained by the standard ASTM methods and blending rules, demonstrating that the present methodology can be a viable tool for a first approximation. The correlations were also validated against an extensive set of experimental IDT data obtained from literature with a high degree of accuracy in RON/MON prediction. Conditions in homogeneous reactors such as shock tubes and rapid compression machines that are relevant to modern SI engines were also identified. Uncertainty analysis of the proposed correlations with linear error propagation theory is also presented.

  18. COMPUTATIONAL MODELING OF CIRCULATING FLUIDIZED BED REACTORS

    Energy Technology Data Exchange (ETDEWEB)

    Ibrahim, Essam A

    2013-01-09

    Details of numerical simulations of two-phase gas-solid turbulent flow in the riser section of Circulating Fluidized Bed Reactor (CFBR) using Computational Fluid Dynamics (CFD) technique are reported. Two CFBR riser configurations are considered and modeled. Each of these two riser models consist of inlet, exit, connecting elbows and a main pipe. Both riser configurations are cylindrical and have the same diameter but differ in their inlet lengths and main pipe height to enable investigation of riser geometrical scaling effects. In addition, two types of solid particles are exploited in the solid phase of the two-phase gas-solid riser flow simulations to study the influence of solid loading ratio on flow patterns. The gaseous phase in the two-phase flow is represented by standard atmospheric air. The CFD-based FLUENT software is employed to obtain steady state and transient solutions for flow modulations in the riser. The physical dimensions, types and numbers of computation meshes, and solution methodology utilized in the present work are stated. Flow parameters, such as static and dynamic pressure, species velocity, and volume fractions are monitored and analyzed. The differences in the computational results between the two models, under steady and transient conditions, are compared, contrasted, and discussed.

  19. SVOC partitioning between the gas phase and settled dust indoors

    DEFF Research Database (Denmark)

    Weschler, Charles J.; Nazaroff, W. W.

    2010-01-01

    for estimating the partitioning of an SVOC between the gas phase and settled dust indoors. The results demonstrate, in central tendency, that a compound's octanol-air partition coefficient is a strong predictor of its abundance in settled dust relative to its gas phase concentration. Using median measured...... in crafting measurement programs for epidemiological studies designed to probe potential associations between exposure to these compounds and adverse health effects. In this paper, we analyze published data from nineteen studies that cumulatively report measurements of dustborne and airborne SVOCs in more...

  20. Reactive intermediates in the gas phase generation and monitoring

    CERN Document Server

    Setser, D W

    2013-01-01

    Reactive Intermediates in the Gas Phase: Generation and Monitoring covers methods for reactive intermediates in the gas phase. The book discusses the generation and measurement of atom and radical concentrations in flow systems; the high temperature flow tubes, generation and measurement of refractory species; and the electronically excited long-lived states of atoms and diatomic molecules in flow systems. The text also describes the production and detection of reactive species with lasers in static systems; the production of small positive ions in a mass spectrometer; and the discharge-excite

  1. Tokamak reactor cost model based on STARFIRE/WILDCAT costing

    International Nuclear Information System (INIS)

    Evans, K. Jr.

    1983-03-01

    A cost model is presented which is useful for survey and comparative studies of tokamak reactors. The model is heavily based on STARFIRE and WILDCAT costing guidelines, philosophies, and procedures and reproduces the costing for these devices quite accurately

  2. Power to Fuels: Dynamic Modeling of a Slurry Bubble Column Reactor in Lab-Scale for Fischer Tropsch Synthesis under Variable Load of Synthesis Gas

    Directory of Open Access Journals (Sweden)

    Siavash Seyednejadian

    2018-03-01

    Full Text Available This research developed a comprehensive computer model for a lab-scale Slurry Bubble Column Reactor (SBCR (0.1 m Dt and 2.5 m height for Fischer–Tropsch (FT synthesis under flexible operation of synthesis gas load flow rates. The variable loads of synthesis gas are set at 3.5, 5, 7.5 m3/h based on laboratory adjustments at three different operating temperatures (483, 493 and 503 K. A set of Partial Differential Equations (PDEs in the form of mass transfer and chemical reaction are successfully coupled to predict the behavior of all the FT components in two phases (gas and liquid over the reactor bed. In the gas phase, a single-bubble-class-diameter (SBCD is adopted and the reduction of superficial gas velocity through the reactor length is incorporated into the model by the overall mass balance. Anderson Schulz Flory distribution is employed for reaction kinetics. The modeling results are in good agreement with experimental data. The results of dynamic modeling show that the steady state condition is attained within 10 min from start-up. Furthermore, they show that step-wise syngas flow rate does not have a detrimental influence on FT product selectivity and the dynamic modeling of the slurry reactor responds quite well to the load change conditions.

  3. Expanding of reactor power calculation model of RELAP5 code

    International Nuclear Information System (INIS)

    Lin Meng; Yang Yanhua; Chen Yuqing; Zhang Hong; Liu Dingming

    2007-01-01

    For better analyzing of the nuclear power transient in rod-controlled reactor core by RELAP5 code, a nuclear reactor thermal-hydraulic best-estimate system code, it is expected to get the nuclear power using not only the point neutron kinetics model but also one-dimension neutron kinetics model. Thus an existing one-dimension nuclear reactor physics code was modified, to couple its neutron kinetics model with the RELAP5 thermal-hydraulic model. The detailed example test proves that the coupling is valid and correct. (authors)

  4. Isospin and momentum dependence of liquid-gas phase transition in hot asymmetric nuclear matter

    International Nuclear Information System (INIS)

    Xu, Jun; Ma, Hongru; Chen, Liewen; Li, Baoan

    2008-01-01

    The liquid-gas phase transition in hot neutron-rich nuclear matter is investigated within a self-consistent thermal model using different interactions with or without isospin and/or momentum dependence. The boundary of the phase-coexistence region is shown to be sensitive to the density dependence of the nuclear symmetry energy as well as the isospin and momentum dependence of the nuclear interaction. (author)

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

    DEFF Research Database (Denmark)

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

    2012-01-01

    With the perspective of investigating a suitable control design for autotrophic nitrogen removal, this work presents a complete model of the SHARON/Anammox reactor sequence. The dynamics of the reactor were explored pointing out the different scales of the rates in the system: slow microbial...

  6. Uncatalyzed thermal gas phase aziridination of alkenes by organic ...

    Indian Academy of Sciences (India)

    Alkene aziridination by azides through uncatalyzed thermal gas phase routes has been studiedusing the DFT B3LYP/6-31G(d,p) method, where the possible role of discrete nitrene intermediates is emphasized.The thermal decomposition of azides is studied using the MP2/aug-cc-pVDZ strategy as well. The MP2(but not the ...

  7. Precursor-Less Coating of Nanoparticles in the Gas Phase

    NARCIS (Netherlands)

    Pfeiffer, T.V.; Kedia, P.; Messing, M.E.; Valvo, M.; Schmidt-Ott, A.

    2015-01-01

    This article introduces a continuous, gas-phase method for depositing thin metallic coatings onto (nano)particles using a type of physical vapor deposition (PVD) at ambient pressure and temperature. An aerosol of core particles is mixed with a metal vapor cloud formed by spark ablation by passing

  8. Condensed phase decomposition and gas phase combustion of hydrazinium nitroformate

    NARCIS (Netherlands)

    Dragomir, O.E.; Tummers, M.J.; Veen, E.H. van; Heijden, A.E.D.M. van der; Roekaerts, D.J.E.M.

    2009-01-01

    This paper presents the results of a series of experiments on the condensed phase decomposition and the gas phase combustion of hydrazinium nitroformate (HNF). The experiments include SEM analysis of quenched samples that showed evidence of the formation of a foam layer. FTIR spectrometry and mass

  9. Nanoparticles-chemistry, new synthetic approaches, gas phase ...

    Indian Academy of Sciences (India)

    Abstract. In this paper, an overview of the synthesis, chemistry and applications of nanosystems carried out in our laboratory is presented. The discussion is divided into four sections, namely (a) chemistry of nanoparticles, (b) development of new synthetic approaches, (c) gas phase clusters and (d) device structures and ...

  10. Nanoparticles-chemistry, new synthetic approaches, gas phase ...

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics; Volume 65; Issue 4. Nanoparticles-chemistry ... in our laboratory is presented. The discussion is divided into four sections, namely (a) chemistry of nanoparticles, (b) development of new synthetic approaches, (c) gas phase clusters and (d) device structures and applications.

  11. Gas phase and solution structures of 1-methoxyallenyllithium.

    Science.gov (United States)

    Dixon, Darryl D; Tius, Marcus A; Pratt, Lawrence M

    2009-08-21

    A combined computational and (13)C NMR study was used to determine the solution structures of 1-methoxyallenyllithium. The gas phase calculations indicated that this species is aggregated as a hexamer. The NMR spectra in THF solution, together with the calculated aggregation energies and chemical shifts, are consistent with a dimer-tetramer equilibrium.

  12. Gas phase toluene isopropylation over high silica mordenite

    Indian Academy of Sciences (India)

    Mordenite (HM) catalysts with three different Si/Al ratios were compared for their activity and selectivities in gas phase toluene isopropylation with isopropanol. Catalyst with Si/Al ratio 44.9 offered better cumene selectivity, hence, it was chosen for detailed kinetic investigations. The influence of various process parameters ...

  13. Gas-Phase IR Spectroscopy of Deprotonated Amino Acids

    NARCIS (Netherlands)

    Oomens, J.; Steill, J. D.; Redlich, B.

    2009-01-01

    Gas-phase infrared multiple photon dissociation (IRMPD) spectra have been recorded for the conjugate bases of a series of amino acids (Asp, Cys, Glu, Phe, Set, Trp, Tyr). The spectra are dominated by strong symmetric and antisymmetric carboxylate stretching modes around 1300 and 1600 cm(-1),

  14. Infrared spectroscopy of ionized corannulene in the gas phase

    NARCIS (Netherlands)

    Alvaro Galué, H.; Rice, C.A.; Steill, J.D.; Oomens, J.

    2011-01-01

    The gas-phase infrared spectra of radical cationic and protonated corannulene were recorded by infrared multiple-photon dissociation (IRMPD) spectroscopy using the IR free electron laser for infrared experiments. Electrospray ionization was used to generate protonated corannulene and an IRMPD

  15. Cationized Carbohydrate Gas-Phase Fragmentation Chemistry

    Science.gov (United States)

    Bythell, Benjamin J.; Abutokaikah, Maha T.; Wagoner, Ashley R.; Guan, Shanshan; Rabus, Jordan M.

    2017-04-01

    We investigate the fragmentation chemistry of cationized carbohydrates using a combination of tandem mass spectrometry, regioselective labeling, and computational methods. Our model system is D-lactose. Barriers to the fundamental glyosidic bond cleavage reactions, neutral loss pathways, and structurally informative cross-ring cleavages are investigated. The most energetically favorable conformations of cationized D-lactose were found to be similar. In agreement with the literature, larger group I cations result in structures with increased cation coordination number which require greater collision energy to dissociate. In contrast with earlier proposals, the B n -Y m fragmentation pathways of both protonated and sodium-cationized analytes proceed via protonation of the glycosidic oxygen with concerted glycosidic bond cleavage. Additionally, for the sodiated congeners our calculations support sodiated 1,6-anhydrogalactose B n ion structures, unlike the preceding literature. This affects the subsequent propensity of formation and prediction of B n /Y m branching ratio. The nature of the anomeric center (α/β) affects the relative energies of these processes, but not the overall ranking. Low-energy cross-ring cleavages are observed for the metal-cationized analytes with a retro-aldol mechanism producing the 0,2 A 2 ion from the sodiated forms . Theory and experiment support the importance of consecutive fragmentation processes, particularly for the protonated congeners at higher collision energies.

  16. MODELING OF TUBULAR ELECTROCHEMICAL REACTOR FOR DYE REMOVAL

    Directory of Open Access Journals (Sweden)

    V. VIJAYAKUMAR

    2017-06-01

    Full Text Available The aim of the present investigation is to model a tubular electrochemical reactor for the treatment of synthetic dye wastewater. The tubular reactor was modeled and solved by finite difference method. For the model solution, the column was divided into 11 nodes in the axial direction and the variation in the radial direction has been neglected. An initial dye concentration of 200 mg L-1was taken in the reservoir. The reactor was operated in a batch with recirculation operation. Based on preliminary experiments all parameters have been optimized. The model simulation is compared with the experimental value and it is observed that the model fairly matches well with the experiment. The modeling of tubular electrochemical reactors for dye waste water treatment could be useful in the design and scale up of electrochemical process.

  17. INTERVAL OBSERVER FOR A BIOLOGICAL REACTOR MODEL

    Directory of Open Access Journals (Sweden)

    T. A. Kharkovskaia

    2014-05-01

    Full Text Available The method of an interval observer design for nonlinear systems with parametric uncertainties is considered. The interval observer synthesis problem for systems with varying parameters consists in the following. If there is the uncertainty restraint for the state values of the system, limiting the initial conditions of the system and the set of admissible values for the vector of unknown parameters and inputs, the interval existence condition for the estimations of the system state variables, containing the actual state at a given time, needs to be held valid over the whole considered time segment as well. Conditions of the interval observers design for the considered class of systems are shown. They are: limitation of the input and state, the existence of a majorizing function defining the uncertainty vector for the system, Lipschitz continuity or finiteness of this function, the existence of an observer gain with the suitable Lyapunov matrix. The main condition for design of such a device is cooperativity of the interval estimation error dynamics. An individual observer gain matrix selection problem is considered. In order to ensure the property of cooperativity for interval estimation error dynamics, a static transformation of coordinates is proposed. The proposed algorithm is demonstrated by computer modeling of the biological reactor. Possible applications of these interval estimation systems are the spheres of robust control, where the presence of various types of uncertainties in the system dynamics is assumed, biotechnology and environmental systems and processes, mechatronics and robotics, etc.

  18. UV-Vis absorption spectra and electronic structure of merocyanines in the gas phase

    Science.gov (United States)

    Ishchenko, Alexander A.; Kulinich, Andrii V.; Bondarev, Stanislav L.; Raichenok, Tamara F.

    2018-02-01

    Gas-phase absorption spectra of a merocyanine vinylogous series have been studied for the first time. In vapour, their long-wavelength absorption bands were found to be considerably shifted hypsochromically, broader, more symmetrical, less intense, and their vinylene shift much smaller than even in low-polarity n-hexane. This indicates that in the gas phase their electronic structure closely approaches the nonpolar polyene limiting structure. The TDDFT calculations of the long-wavelength electronic transitions in the studied merocyanines in vacuo demonstrated good-to-excellent correlation - depending on the functional used - with the obtained experimental data. For comparison, the solvent effects was accounted for using the polarizable continuum model (PCM) with n-hexane and ethanol as low-polarity and high-polarity media, and compared with the UV-Vis spectral data in these solvents. In this case, the discrepancy between theory and experiment was much greater, increasing at that with the polymethine chain length.

  19. Ultraslow isomerization in photoexcited gas-phase carbon cluster [Formula: see text].

    Science.gov (United States)

    Saha, K; Chandrasekaran, V; Heber, O; Iron, M A; Rappaport, M L; Zajfman, D

    2018-03-02

    Isomerization and carbon chemistry in the gas phase are key processes in many scientific studies. Here we report on the isomerization process from linear [Formula: see text] to its monocyclic isomer. [Formula: see text] ions were trapped in an electrostatic ion beam trap and then excited with a laser pulse of precise energy. The neutral products formed upon photoexcitation were measured as a function of time after the laser pulse. It was found using a statistical model that, although the system is excited above its isomerization barrier energy, the actual isomerization from linear to monocyclic conformation takes place on a very long time scale of up to hundreds of microseconds. This finding may indicate a general phenomenon that can affect the interstellar medium chemistry of large molecule formation as well as other gas phase processes.

  20. Effect of duty-cycles on the air plasma gas-phase of dielectric barrier discharges

    Science.gov (United States)

    Barni, R.; Biganzoli, I.; Dell'Orto, E. C.; Riccardi, C.

    2015-10-01

    An experimental investigation concerning the effects of a duty-cycle in the supply of a dielectric barrier discharge in atmospheric pressure air has been performed. Electrical characteristics of the discharge have been measured, focusing mainly on the statistical properties of the current filaments and on dielectric surface charging, both affected by the frequent repetition of breakdown imposed by the duty-cycle. Information on the gas-phase composition was gathered too. In particular, a strong enhancement in the ozone formation rate is observed when suitable long pauses separate the active discharge phases. A simulation of the chemical kinetics in the gas-phase, based on a simplified discharge modeling, is briefly described in order to shed light on the observed increase in ozone production. The effect of a duty-cycle on surface modification of polymeric films in order to increase their wettability has been investigated too.

  1. Dynamic modeling of the advanced neutron source reactor

    International Nuclear Information System (INIS)

    March-Leuba, J.; Ibn-Khayat, M.

    1990-01-01

    The purpose of this paper is to provide a summary description and some applications of a computer model that has been developed to simulate the dynamic behavior of the advanced neutron source (ANS) reactor. The ANS dynamic model is coded in the advanced continuous simulation language (ACSL), and it represents the reactor core, vessel, primary cooling system, and secondary cooling systems. The use of a simple dynamic model in the early stages of the reactor design has proven very valuable not only in the development of the control and plant protection system but also of components such as pumps and heat exchangers that are usually sized based on steady-state calculations

  2. Safe design and operation of fluidized-bed reactors: Choice between reactor models

    NARCIS (Netherlands)

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

    1990-01-01

    For three different catalytic fluidized bed reactor models, two models presented by Werther and a model presented by van Deemter, the region of safe and unique operation for a chosen reaction system was investigated. Three reaction systems were used: the oxidation of benzene to maleic anhydride, the

  3. Oxy-coal combustion in an entrained flow reactor: Application of specific char and volatile combustion and radiation models for oxy-firing conditions

    DEFF Research Database (Denmark)

    Álvarez, L.; Yin, Chungen; Riaza, J.

    2013-01-01

    The deployment of oxy-fuel combustion in utility boilers is one of the major options for CO2 capture. However, combustion under oxy-firing conditions differs from conventional air-firing combustion, e.g., in the aspect of radiative heat transfer, coal conversion and pollutants formation....... In this work, a numerical study on pulverised coal combustion was conducted to verify the applicability and accuracy of several sub-models refined for oxy-fuel conditions, e.g., gaseous radiative property model, gas-phase combustion mechanism and heterogeneous char reaction model. The sub-models were...... implemented in CFD (Computational Fluid Dynamics) simulations of combustion of three coals under air-firing and various oxy-firing (21-35% vol O2 in O2/CO2 mixture) conditions in an EFR (entrained flow reactor). The predicted coal burnouts and gaseous emissions were compared against experimental results...

  4. Exploiting the steady state, continuous fueling reactor model

    International Nuclear Information System (INIS)

    Vondy, D.R.; Cunningham, G.W.; Fowler, T.B.

    1979-01-01

    A continuously fueled reactor presents an analysis challenge, especially so when the neutron accounting is sensitive to the core design and the fuel handling. A scheme was implemented to solve the steady state, continuous fueling problem. This problem is an accurate model of the reactor for assessing performance at a point in its operating history. Available capability in a modular code system developed to treat fixed fuel reactors was extended in this effort. Parametric studies have been made with this capability to assess the performance of a pebble bed power plant reactor over a wide range of fueling possibilities. The model and the calculational methods are discussed. A global iteration scheme is used to effect a solution for the critical reactor state. The schemes used to accelerate the rate of convergence of one- and two-dimensional problems are described and the interactive behavior is shown for representative problems

  5. Hydroperoxide Measurements During Low-Temperature Gas-Phase Oxidation of n-Heptane and n-Decane

    KAUST Repository

    Rodriguez, Anne

    2017-02-13

    A wide range of hydroperoxides (C-C alkyl hydroperoxides, C-C alkenyl hydroperoxides, C ketohydroperoxides, and hydrogen peroxide (HO)), as well as ketene and diones, have been quantified during the gas-phase oxidation of n-heptane. Some of these species, as well as C alkenyl hydroperoxides and ketohydroperoxides, were also measured during the oxidation of n-decane. These experiments were performed using an atmospheric-pressure jet-stirred reactor at temperatures from 500 to 1100 K and one of three analytical methods, time-of-flight mass spectrometry combined with tunable synchrotron photoionization with a molecular beam sampling: time-of-flight mass spectrometry combined with laser photoionization with a capillary tube sampling, continuous wave cavity ring-down spectroscopy with sonic probe sampling. The experimental temperature at which the maximum mole fraction is observed increases significantly for alkyl hydroperoxides, alkenyl hydroperoxides, and then more so again for hydrogen peroxide, compared to ketohydroperoxides. The influence of the equivalence ratio from 0.25 to 4 on the formation of these peroxides has been studied during n-heptane oxidation. The up-to-date detailed kinetic oxidation models for n-heptane and for n-decane found in the literature have been used to discuss the possible pathways by which these peroxides, ketene, and diones are formed. In general, the model predicts well the reactivity of the two fuels, as well as the formation of major intermediates. (Figure Presented).

  6. Germanium-silicon alloy and core-shell nanocrystals by gas phase synthesis.

    Science.gov (United States)

    Mehringer, Christian; Kloner, Christian; Butz, Benjamin; Winter, Benjamin; Spiecker, Erdmann; Peukert, Wolfgang

    2015-03-12

    In this work we present a novel route to synthesize well defined germanium-silicon alloy (GexSi1-x) and core-shell nanocrystals (NCs) employing monosilane (SiH4) and monogermane (GeH4) as precursors in a continuously operated two-stage hot-wall aerosol reactor setup. The first hot-wall reactor stage (HWR I) is used to produce silicon (Si) seed particles from SiH4 pyrolysis in Argon (Ar). The resulting seeding aerosol is fed into the second reactor stage (HWR II) and a mixture of SiH4 and GeH4 is added. The ratio of the precursors in the feed, their partial pressures, the synthesis temperature in HWR II and the overall pressure are varied depending on the desired morphology and composition. Alloy particle production is achieved in the heterogeneous surface reaction regime, meaning that germanium (Ge) and Si are deposited on the seed surface simultaneously. The NCs can be synthesized with any desired composition, whilst maintaining a mean diameter around 30 nm with a geometric standard deviation (GSD) around 1.25. The absorption behavior and the related fundamental optical band gap energy in dependence on the alloy composition are exemplarily presented. They prove the possibility to tailor NC properties for electronical and opto-electronical applications. In the homogeneous gas phase reaction regime facetted Ge-Si core-shell structures are accessible. The Ge deposition on the seeds precedes the Si deposition due to different gas phase reaction kinetics of the precursors. The Si layer grows epitaxially on the Ge core and is around 5 nm thick.

  7. Nuclear reactor power control system based on flexibility model

    International Nuclear Information System (INIS)

    Li Gang; Zhao Fuyu; Li Chong; Tai Yun

    2011-01-01

    Design the nuclear reactor power control system in this paper to cater to a nonlinear nuclear reactor. First, calculate linear power models at five power levels of the reactor as five local models and design controllers of the local models as local controllers. Every local controller consists of an optimal controller contrived by the toolbox of Optimal Controller Designer (OCD) and a proportion-integration-differentiation (PID) controller devised via Genetic Algorithm (GA) to set parameters of the PID controller. According to the local models and controllers, apply the principle of flexibility model developed in the paper to obtain the flexibility model and the flexibility controller at every power level. Second, the flexibility model and the flexibility controller at a level structure the power control system of this level. The set of the whole power control systems corresponding to global power levels is to approximately carry out the power control of the reactor. Finally, the nuclear reactor power control system is simulated. The simulation result shows that the idea of flexibility model is feasible and the nuclear reactor power control system is effective. (author)

  8. Comprehensive Gas-Phase Peptide Ion Structure Studies Using Ion Mobility Techniques: Part 2. Gas-Phase Hydrogen/Deuterium Exchange for Ion Population Estimation

    Science.gov (United States)

    Khakinejad, Mahdiar; Ghassabi Kondalaji, Samaneh; Tafreshian, Amirmahdi; Valentine, Stephen J.

    2017-05-01

    Gas-phase hydrogen/deuterium exchange (HDX) using D2O reagent and collision cross-section (CCS) measurements are utilized to monitor the ion conformers of the model peptide acetyl-PAAAAKAAAAKAAAAKAAAAK. The measurements are carried out on a home-built ion mobility instrument coupled to a linear ion trap mass spectrometer containing electron transfer dissociation (ETD) capabilities. ETD is utilized to obtain per-residue deuterium uptake data for select ion conformers, and a new algorithm is presented for interpreting the HDX data. Using molecular dynamics (MD) production data and a hydrogen accessibility scoring (HAS)-number of effective collisions (NEC) model, hypothetical HDX behavior is attributed to various in-silico candidate (CCS match) structures. The HAS-NEC model is applied to all candidate structures, and non-negative linear regression is employed to determine structure contributions resulting in the best match to deuterium uptake. The accuracy of the HAS-NEC model is tested with the comparison of predicted and experimental isotopic envelopes for several of the observed c-ions. It is proposed that gas-phase HDX can be utilized effectively as a second criterion (after CCS matching) for filtering suitable MD candidate structures. In this study, the second step of structure elucidation, 13 nominal structures were selected (from a pool of 300 candidate structures) and each with a population contribution proposed for these ions.

  9. The Gas-Phase Formation of Methyl Formate in Hot Molecular Cores

    Science.gov (United States)

    Horn, Anne; Møllendal, Harald; Sekiguchi, Osamu; Uggerud, Einar; Roberts, Helen; Herbst, Eric; Viggiano, A. A.; Fridgen, Travis D.

    2004-08-01

    Methyl formate, HCOOCH3, is a well-known interstellar molecule prominent in the spectra of hot molecular cores. The current view of its formation is that it occurs in the gas phase from precursor methanol, which is synthesized on the surfaces of grain mantles during a previous colder era and evaporates while temperatures increase during the process of high-mass star formation. The specific reaction sequence thought to form methyl formate, the ion-molecule reaction between protonated methanol and formaldehyde followed by dissociative recombination of the protonated ion [HCO(H)OCH3]+, has not been studied in detail in the laboratory. We present here the results of both a quantum chemical study of the ion-molecule reaction between [CH3OH2]+ and H2CO as well as new experimental work on the system. In addition, we report theoretical and experimental studies for a variety of other possible gas-phase reactions leading to ion precursors of methyl formate. The studied chemical processes leading to methyl formate are included in a chemical model of hot cores. Our results show that none of these gas-phase processes produces enough methyl formate to explain its observed abundance.

  10. Systematic Search for Chemical Reactions in Gas Phase Contributing to Methanol Formation in Interstellar Space.

    Science.gov (United States)

    Gamez-Garcia, Victoria G; Galano, Annia

    2017-10-05

    A massive search for chemical routes leading to methanol formation in gas phase has been conducted using computational chemistry, at the CBS-QB3 level of theory. The calculations were performed at five different temperatures (100, 80, 50, 20, and 10 K) and at three pressures (0.1, 0.01, and 0.001 atm) for each temperature. The search was focused on identifying reactions with the necessary features to be viable in the interstellar medium (ISM). A searching strategy was applied to that purpose, which allowed to reduce an initial set of 678 possible reactions to a subset of 11 chemical routes that are recommended, for the first time, as potential candidates for contributing to methanol formation in the gas phase of the ISM. They are all barrier-less, and thus they are expected to take place at collision rates. Hopefully, including these reactions in the currently available models, for the gas-phase methanol formation in the ISM, would help improving the predicted fractional abundance of this molecule in dark clouds. Further investigations, especially those dealing with grain chemistry and electronic excited states, would be crucial to get a complete picture of the methanol formation in the ISM.

  11. APPLICATION OF MODEL PREDICTIVE CONTROL TO BATCH POLYMERIZATION REACTOR

    Directory of Open Access Journals (Sweden)

    N.M. Ghasem

    2006-06-01

    Full Text Available The absence of a stable operational state in polymerization reactors that operates in batches is factor that determine the need of a special control system. In this study, advanced control methodology is implemented for controlling the operation of a batch polymerization reactor for polystyrene production utilizingmodel predictive control. By utilizing a model of the polymerization process, the necessary operational conditions were determined for producing the polymer within the desired characteristics. The maincontrol objective is to bring the reactor temperature to its target temperature as rapidly as possible with minimal temperature overshoot. Control performance for the proposed method is encouraging. It has been observed that temperature overshoot can be minimized by the proposed method with the use of both reactor and jacket energy balance for reactor temperature control.

  12. Applying ion-molecule reactions to studies of gas-phase protein structure

    Energy Technology Data Exchange (ETDEWEB)

    Ogorzalek Loo, R.R.; Loo, J.A.; Smith, R.D.

    1992-06-01

    Whether solution phase differences in protein higher order structure persist in the gas phase, is examined by means of proton transfer reactions on ions generated by electrospray ionization of different solution conformations. Ion-molecule reactions were carried out in the atmosphere-vacuum interface of a quadrupole mass spectrometer with a Y-shaped capillary inlet-reactor. An amine (dimethyl-, trimethyl-, or diethyl-) were delivered to one inlet arm. Reactivities of bovine cytochrome c ions sprayed from denatured and native solutions were determined; the ions generated shifted to about the same charge states. Addition of equal amounts of amine to ions generated from different solution conformations of bovine ubiquitin also yielded similar final charge states; however, the average charge state increased with temperature. Myoglobin and apomyoglobin also yielded similar final charge states. The results suggest that for the non-disulfide linked proteins, either there are not significant differences in gas phase higher order structure, or proton transfer reactions are not sensitive enough to detect higher order structural differences arising from noncovalent interactions. 2 refs, 2 figs. (DLC)

  13. Biofiltration of mixtures of gas-phase styrene and acetone with the fungus Sporothrix variecibatus

    Energy Technology Data Exchange (ETDEWEB)

    Rene, Eldon R.; Spackova, Radka; Veiga, Maria C. [University of La Coruna, Dpt. of Chemical Engineering, Campus da Zapateira, Rua da Fraga, 10, 15008 La Coruna (Spain); Kennes, Christian, E-mail: kennes@udc.es [University of La Coruna, Dpt. of Chemical Engineering, Campus da Zapateira, Rua da Fraga, 10, 15008 La Coruna (Spain)

    2010-12-15

    The biodegradation performance of a biofilter, inoculated with the fungus Sporothrix variecibatus, to treat gas-phase styrene and acetone mixtures under steady-state and transient conditions was evaluated. Experiments were carried out by varying the gas-flow rates (0.05-0.4 m{sup 3} h{sup -1}), leading to empty bed residence times as low as 17.1 s, and by changing the concentrations of gas-phase styrene (0.01-6.3 g m{sup -3}) and acetone (0.01-8.9 g m{sup -3}). The total elimination capacities were as high as 360 g m{sup -3} h{sup -1}, with nearly 97.5% removal of styrene and 75.6% for acetone. The biodegradation of acetone was inhibited by the presence of styrene, while styrene removal was affected only slightly by the presence of acetone. During transient-state experiments, increasing the overall pollutant load by almost 3-fold, i.e., from 220 to 600 g m{sup -3} h{sup -1}, resulted in a sudden drop of removal efficiency (>90-70%), but still high elimination capacities were maintained. Periodic microscopic observations revealed that the originally inoculated Sporothrix sp. remained present in the reactor and actively dominant in the biofilm.

  14. Aluminum-doped ZnO nanoparticles: gas-phase synthesis and dopant location

    Science.gov (United States)

    Schilling, Carolin; Zähres, Manfred; Mayer, Christian; Winterer, Markus

    2014-07-01

    Aluminum-doped ZnO (AZO) nanoparticles are studied widely as transparent conducting alternatives for indium tin oxide. However, the properties of AZO vary in different investigations not only with the amount of dopant and the particle size, but also with other parameters such as synthesis method and conditions. Hence, AZO nanoparticles, synthesized in the gas phase, were investigated to study the influence of the synthesis parameters dopant level, reactor temperature and residence time in the reaction zone on the particle characteristics. The local structure of the dopant in semiconductors determines whether the doping is functional, i.e., whether mobile charge carriers are generated. Therefore, information obtained from 27Al solid-state NMR spectroscopy, X-ray diffraction, photoluminescence and UV-Vis spectroscopy was used to understand how the local structure influences particles characteristics and how the local structure itself can be influenced by the synthesis parameters. In addition to AZO particles of different Al content, pure ZnO, Al2O3, ZnAl2O4 and core-shell particles of ZnO and Al2O3 were synthesized for comparison and aid to a deeper understanding of the formation of AZO nanoparticles in the gas phase.

  15. Metabolic modeling of synthesis gas fermentation in bubble column reactors.

    Science.gov (United States)

    Chen, Jin; Gomez, Jose A; Höffner, Kai; Barton, Paul I; Henson, Michael A

    2015-01-01

    A promising route to renewable liquid fuels and chemicals is the fermentation of synthesis gas (syngas) streams to synthesize desired products such as ethanol and 2,3-butanediol. While commercial development of syngas fermentation technology is underway, an unmet need is the development of integrated metabolic and transport models for industrially relevant syngas bubble column reactors. We developed and evaluated a spatiotemporal metabolic model for bubble column reactors with the syngas fermenting bacterium Clostridium ljungdahlii as the microbial catalyst. Our modeling approach involved combining a genome-scale reconstruction of C. ljungdahlii metabolism with multiphase transport equations that govern convective and dispersive processes within the spatially varying column. The reactor model was spatially discretized to yield a large set of ordinary differential equations (ODEs) in time with embedded linear programs (LPs) and solved using the MATLAB based code DFBAlab. Simulations were performed to analyze the effects of important process and cellular parameters on key measures of reactor performance including ethanol titer, ethanol-to-acetate ratio, and CO and H2 conversions. Our computational study demonstrated that mathematical modeling provides a complementary tool to experimentation for understanding, predicting, and optimizing syngas fermentation reactors. These model predictions could guide future cellular and process engineering efforts aimed at alleviating bottlenecks to biochemical production in syngas bubble column reactors.

  16. Reactions of newly formed fission products in the gas phase

    International Nuclear Information System (INIS)

    Strickert, R.G.

    1976-01-01

    A dynamic gas-flow system was constructed which stopped fission products in the gas phase and rapidly separated (in less than 2 sec) volatile compounds from non-volatile ones. The filter assembly designed and used was shown to stop essentially all non-volatile fission products. Between 5 percent and 20 percent of tellurium fission-product isotopes reacted with several hydrocarbon gases to form volatile compounds, which passed through the filter. With carbon monoxide gas, volatile tellurium compound(s) (probably TeCO) were also formed with similar efficiencies. The upper limits for the yields of volatile compounds formed between CO and tin and antimony fission products were shown to be less than 0.3 percent, so tellurium nuclides, not their precursors, reacted with CO. It was found that CO reacted preferentially with independently produced tellurium atoms; the reaction efficiency of beta-produced atoms was only 27 +- 3 percent of that of the independently formed atoms. The selectivity, which was independent of the over-all reaction efficiency, was shown to be due to reaction of independently formed atoms in the gas phase. The gas phase reactions are believed to occur mainly at thermal energies because of the independence of the yield upon argon moderator mole-fraction (up to 80 percent). It was shown in some experiments that about one-half of the TeCO decomposed in passing through a filter and that an appreciable fraction (approximately 20 percent) of the tellurium atoms deposited on the filter reacted agin with CO. Other tellurium atoms on the filter surface (those formed by beta decay and those formed independently but not reacting in the gas phase) also reacted with CO, but probably somewhat less efficiently than atoms formed by TeCO decomposition. No evidence was found for formation of TeCO as a direct result of beta-decay

  17. A friendly Maple module for one and two group reactor model

    International Nuclear Information System (INIS)

    Baptista, Camila O.; Pavan, Guilherme A.; Braga, Kelmo L.; Silva, Marcelo V.; Pereira, P.G.S.; Werner, Rodrigo; Antunes, Valdir; Vellozo, Sergio O.

    2015-01-01

    The well known two energy groups core reactor design model is revisited. A simple and friendly Maple module was built to cover the steps calculations of a plate reactor in five situations: 1. one group bare reactor, 2. two groups bare reactor, 3. one group reflected reactor, 4. 1-1/2 groups reflected reactor and 5. two groups reflected reactor. The results show the convergent path of critical size, as it should be. (author)

  18. Computer Modeling of Platinum Reforming Reactors | Momoh ...

    African Journals Online (AJOL)

    Usually, the reformate that is leaving any stage of the platinum reforming reactors in terms of hydrocarbon composition is assessed by laboratory analysis. The ideal composition can only be tested through theoretical means, which in most cases is avoided because of long computation time involved. This paper, instead of ...

  19. Modeling a Packed Bed Reactor Utilizing the Sabatier Process

    Science.gov (United States)

    Shah, Malay G.; Meier, Anne J.; Hintze, Paul E.

    2017-01-01

    A numerical model is being developed using Python which characterizes the conversion and temperature profiles of a packed bed reactor (PBR) that utilizes the Sabatier process; the reaction produces methane and water from carbon dioxide and hydrogen. While the specific kinetics of the Sabatier reaction on the RuAl2O3 catalyst pellets are unknown, an empirical reaction rate equation1 is used for the overall reaction. As this reaction is highly exothermic, proper thermal control is of the utmost importance to ensure maximum conversion and to avoid reactor runaway. It is therefore necessary to determine what wall temperature profile will ensure safe and efficient operation of the reactor. This wall temperature will be maintained by active thermal controls on the outer surface of the reactor. Two cylindrical PBRs are currently being tested experimentally and will be used for validation of the Python model. They are similar in design except one of them is larger and incorporates a preheat loop by feeding the reactant gas through a pipe along the center of the catalyst bed. The further complexity of adding a preheat pipe to the model to mimic the larger reactor is yet to be implemented and validated; preliminary validation is done using the smaller PBR with no reactant preheating. When mapping experimental values of the wall temperature from the smaller PBR into the Python model, a good approximation of the total conversion and temperature profile has been achieved. A separate CFD model incorporates more complex three-dimensional effects by including the solid catalyst pellets within the domain. The goal is to improve the Python model to the point where the results of other reactor geometry can be reasonably predicted relatively quickly when compared to the much more computationally expensive CFD approach. Once a reactor size is narrowed down using the Python approach, CFD will be used to generate a more thorough prediction of the reactors performance.

  20. Is it biologically relevant to measure the structures of small peptides in the gas-phase?

    Science.gov (United States)

    Barran, Perdita E.; Polfer, Nick C.; Campopiano, Dominic J.; Clarke, David J.; Langridge-Smith, Patrick R. R.; Langley, Ross J.; Govan, John R. W.; Maxwell, Alison; Dorin, Julia R.; Millar, Robert P.; Bowers, Michael T.

    2005-02-01

    Recent developments in sample introduction of biologically relevant molecules have heralded a new era for gas-phase methods of structural determination. One of the biggest challenges is to relate gas-phase structures, often measured in the absence of water and counter ions, with in vivo biologically active structures. An advantage of gas-phase based techniques is that a given peptide can be analysed in a variety of different forms, for example, as a function of charge state, or with additional water molecules. Molecular modelling can provide insight into experimental findings and help elucidate the differences between structural forms. Combining experiment and theory provides a thorough interrogation of candidate conformations. Here two important naturally occurring peptide systems have been examined in detail and results are assessed in terms of their biological significance. The first of these is gonadotropin-releasing hormone (GnRH), a decapeptide which is the central regulator of the reproductive system in vertebrates. We have examined several naturally occurring variants of this peptide using Ion Mobility Mass Spectrometry and Electron Capture Dissociation (ECD) in conjunction with Fourier Transform Ion Cyclotron Mass Spectrometry (FT-ICR-MS). Candidate conformations are modelled using the AMBER force field. Single amino acid changes, for example Gly6 --> Ala6, or Ala6 --> D-Ala6, have observable effects on the gas phase structure of GnRH. It has been shown that evolutionary primary sequence variations are key to the biological activity of GnRH, and it is thought that this is due to different binding affinities at target receptors. This work provides strong evidence that this activity is structurally based. The second system examined is the relationship between the quaternary structure and activity of two novel [beta]-defensins. FT-ICR mass spectrometry has been employed to characterize di-sulphide bridging and dissociation based experiments utilised to

  1. Neutron density optimal control of A-1 reactor analoque model

    International Nuclear Information System (INIS)

    Grof, V.

    1975-01-01

    Two applications are described of the optimal control of a reactor analog model. Both cases consider the control of neutron density. Control loops containing the on-line controlled process, the reactor of the first Czechoslovak nuclear power plant A-1, are simulated on an analog computer. Two versions of the optimal control algorithm are derived using modern control theory (Pontryagin's maximum principle, the calculus of variations, and Kalman's estimation theory), the minimum time performance index, and the quadratic performance index. The results of the optimal control analysis are compared with the A-1 reactor conventional control. (author)

  2. Overview of the reactor safety study consequence model

    International Nuclear Information System (INIS)

    Wall, I.B.; Yaniv, S.S.; Blond, R.M.; McGrath, P.E.; Church, H.W.; Wayland, J.R.

    1977-01-01

    The Reactor Safety Study (WASH-1400) is a comprehensive assessment of the potential risk to the public from accidents in light water power reactors. The engineering analysis of the plants is described in detail in the Reactor Safety Study: it provides an estimate of the probability versus magnitude of the release of radioactive material. The consequence model, which is the subject of this paper, describes the progression of the postulated accident after the release of the radioactive material from the containment. A brief discussion of the manner in which the consequence calculations are performed is presented. The emphasis in the description is on the models and data that differ significantly from those previously used for these types of assessments. The results of the risk calculations for 100 light water power reactors are summarized

  3. Ab initio study of gas phase and water-assisted tautomerization of ...

    Indian Academy of Sciences (India)

    WINTEC

    Ab initio study of gas phase and water-assisted tautomerization of maleimide and formamide. 623. Figure 4. Keto to enol conversion of (a) maleimide and (b) formamide in gas phase. (c) maleimide and (d) forma- mide with water.

  4. Ambient Pressure Hydrodesulfurization of Refractory Sulfur Compounds in Highly Sensitive μ-Reactor Platform Coupled to a Time-of-Flight Mass Spectrometer

    DEFF Research Database (Denmark)

    Christoffersen, Ann-Louise N.; Bodin, Anders; Elkjær, Christian F.

    2018-01-01

    the refractory sulfur from different petroleum streams mostly found in the form of the alkyl-substituted dibenzothiophenes (β-DBTs). In this work we demonstrate how a setup dedicated to testing minute amounts (nanogram) of well-defined catalytic systems in μ-reactors can be used in the gas-phase HDS of the model...

  5. Reactions of molecular dications in the gas phase

    International Nuclear Information System (INIS)

    Tafadar, Nurun Nabi

    2001-01-01

    This thesis presents the results from a series of experiments investigating the reactivity of gas phase molecular dications with neutral collision partners, at collision energies between 3 and 13 eV in the laboratory frame using a crossed-beam apparatus. The experiments involve measurement of product ion intensities, which are determined by means of time of flight mass spectrometry. The experimental methodology, together with relevant theory is described in the thesis. The relative intensities of product ions formed are a powerful probe of the reaction mechanism. Where appropriate, the reactions are examined for isotope effects by using the isotopic analogue of the neutral collision partner. Our investigation of the CF 3 2+ /Ar collision system shows neutral loss and electron transfer dominating the product ion yield. The variation of the neutral loss ion yield with collision energy provides a first estimate of the bond energy of the weak CF 2 2+ -F bond. Ab initio calculations indicate the ground state of CF 3 2+ adopts a C 2V equilibrium geometry. We further conclude that at least two electronic states of CF 3 2+ are present in the dication beam. Intramolecular isotope effects in the reactions of CO 2 2+ and CF 3 2+ with HD indicate the operation of an intramolecular isotope effect, favouring the formation of the deuterated products DCF 2 + and DCO + . However, for the CF 3 2+ /HD system our data reveals no isotope effect for the formation of HF + and the DF + within our experimental uncertainty. Statistical effects have been suggested as an alternative to the orientational model previously used to explain these effects. In our investigation of the CF 3 2+ /H 2 /D 2 and CO 2 2+ /H 2 /D 2 collision systems, experiments indicate that no intermolecular effects are in operation and the observed collision energy dependence is symptomatic of the absence of a barrier to reaction. In the CF 3 2+ /H 2 /D 2 system we observe the formation of the XF + product ion; a

  6. Reactor

    International Nuclear Information System (INIS)

    Toyama, Masahiro; Kasai, Shigeo.

    1978-01-01

    Purpose: To provide a lmfbr type reactor wherein effusion of coolants through a loop contact portion is reduced even when fuel assemblies float up, and misloading of reactor core constituting elements is prevented thereby improving the reactor safety. Constitution: The reactor core constituents are secured in the reactor by utilizing the differential pressure between the high-pressure cooling chamber and low-pressure cooling chamber. A resistance port is formed at the upper part of a connecting pipe, and which is connect the low-pressure cooling chamber and the lower surface of the reactor core constituent. This resistance part is formed such that the internal sectional area of the connecting pipe is made larger stepwise toward the upper part, and the cylinder is formed larger so that it profiles the inner surface of the connecting pipe. (Aizawa, K.)

  7. MOLECULAR SPECTROSCPY AND REACTIONS OF ACTINIDES IN THE GAS PHASE AND CRYOGENIC MATRICES

    Energy Technology Data Exchange (ETDEWEB)

    Heaven, Michael C.; Gibson, John K.; Marcalo, Joaquim

    2009-02-01

    In this chapter we review the spectroscopic data for actinide molecules and the reaction dynamics for atomic and molecular actinides that have been examined in the gas phase or in inert cryogenic matrices. The motivation for this type of investigation is that physical properties and reactions can be studied in the absence of external perturbations (gas phase) or under minimally perturbing conditions (cryogenic matrices). This information can be compared directly with the results from high-level theoretical models. The interplay between experiment and theory is critically important for advancing our understanding of actinide chemistry. For example, elucidation of the role of the 5f electrons in bonding and reactivity can only be achieved through the application of experimentally verified theoretical models. Theoretical calculations for the actinides are challenging due the large numbers of electrons that must be treated explicitly and the presence of strong relativistic effects. This topic has been reviewed in depth in Chapter 17 of this series. One of the goals of the experimental work described in this chapter has been to provide benchmark data that can be used to evaluate both empirical and ab initio theoretical models. While gas-phase data are the most suitable for comparison with theoretical calculations, there are technical difficulties entailed in generating workable densities of gas-phase actinide molecules that have limited the range of species that have been characterized. Many of the compounds of interest are refractory, and problems associated with the use of high temperature vapors have complicated measurements of spectra, ionization energies, and reactions. One approach that has proved to be especially valuable in overcoming this difficulty has been the use of pulsed laser ablation to generate plumes of vapor from refractory actinide-containing materials. The vapor is entrained in an inert gas, which can be used to cool the actinide species to room

  8. Fundamental thermochemical properties of amino acids: gas-phase and aqueous acidities and gas-phase heats of formation.

    Science.gov (United States)

    Stover, Michele L; Jackson, Virgil E; Matus, Myrna H; Adams, Margaret A; Cassady, Carolyn J; Dixon, David A

    2012-03-08

    The gas-phase acidities of the 20 L-amino acids have been predicted at the composite G3(MP2) level. A broad range of structures of the neutral and anion were studied to determine the lowest energy conformer. Excellent agreement is found with the available experimental gas-phase deprotonation enthalpies, and the calculated values are within experimental error. We predict that tyrosine is deprotonated at the CO(2)H site. Cysteine is predicted to be deprotonated at the SH but the proton on the CO(2)H is shared with the S(-) site. Self-consistent reaction field (SCRF) calculations with the COSMO parametrization were used to predict the pK(a)'s of the non-zwitterion form in aqueous solution. The differences in the non-zwitterion pK(a) values were used to estimate the free energy difference between the zwitterion and nonzwitterion forms in solution. The heats of formation of the neutral compounds were calculated from atomization energies and isodesmic reactions to provide the first reliable set of these values in the gas phase. Further calculations were performed on five rare amino acids to predict their heats of formation, acidities, and pK(a) values.

  9. Reactor

    International Nuclear Information System (INIS)

    Ikeda, Masaomi; Kashimura, Kazuo; Inoue, Kazuyuki; Nishioka, Kazuya.

    1979-01-01

    Purpose: To facilitate the construction of a reactor containment building, whereby the inspections of the outer wall of a reactor container after the completion of the construction of the reactor building can be easily carried out. Constitution: In a reactor accommodated in a container encircled by a building wall, a space is provided between the container and the building wall encircling the container, and a metal wall is provided in the space so that it is fitted in the building wall in an attachable or detatchable manner. (Aizawa, K.)

  10. Modelling of Control Bars in Calculations of Boiling Water Reactors

    International Nuclear Information System (INIS)

    Khlaifi, A.; Buiron, L.

    2004-01-01

    The core of a nuclear reactor is generally composed of a neat assemblies of fissile material from where neutrons were descended. In general, the energy of fission is extracted by a fluid serving to cool clusters. A reflector is arranged around the assemblies to reduce escaping of neutrons. This is made outside the reactor core. Different mechanisms of reactivity are generally necessary to control the chain reaction. Manoeuvring of Boiling Water Reactor takes place by controlling insertion of absorbent rods to various places of the core. If no blocked assembly calculations are known and mastered, blocked assembly neutronic calculation are delicate and often treated by case to case in present studies [1]. Answering the question how to model crossbar for the control of a boiling water reactor ? requires the choice of a representation level for every chain of variables, the physical model, and its representing equations, etc. The aim of this study is to select the best applicable parameter serving to calculate blocked assembly of a Boiling Water Reactor. This will be made through a range of representative configurations of these reactors and used absorbing environment, in order to illustrate strategies of modelling in the case of an industrial calculation. (authors)

  11. Fuel requirements for experimental devices in MTR reactors. A perturbation model for reactor core analysis

    International Nuclear Information System (INIS)

    Beeckmans de West-Meerbeeck, A.

    1991-01-01

    Irradiation in neutron absorbing devices, requiring high fast neutron fluxes in the core or high thermal fluxes in the reflector and flux traps, lead to higher density fuel and larger core dimensions. A perturbation model of the reactor core helps to estimate the fuel requirements. (orig.)

  12. Development of Monopole Interaction Models for Ionic Compounds. Part I: Estimation of Aqueous Henry’s Law Constants for Ions and Gas Phase pKa Values for Acidic Compounds

    Science.gov (United States)

    The SPARC (SPARC Performs Automated Reasoning in Chemistry) physicochemical mechanistic models for neutral compounds have been extended to estimate Henry’s Law Constant (HLC) for charged species by incorporating ionic electrostatic interaction models. Combinations of absolute aq...

  13. Comparative study of cost models for tokamak DEMO fusion reactors

    International Nuclear Information System (INIS)

    Oishi, Tetsutarou; Yamazaki, Kozo; Arimoto, Hideki; Ban, Kanae; Kondo, Takuya; Tobita, Kenji; Goto, Takuya

    2012-01-01

    Cost evaluation analysis of the tokamak-type demonstration reactor DEMO using the PEC (physics-engineering-cost) system code is underway to establish a cost evaluation model for the DEMO reactor design. As a reference case, a DEMO reactor with reference to the SSTR (steady state tokamak reactor) was designed using PEC code. The calculated total capital cost was in the same order of that proposed previously in cost evaluation studies for the SSTR. Design parameter scanning analysis and multi regression analysis illustrated the effect of parameters on the total capital cost. The capital cost was predicted to be inside the range of several thousands of M$s in this study. (author)

  14. A computer model for one-dimensional mass and energy transport in and around chemically reacting particles, including complex gas-phase chemistry, multicomponent molecular diffusion, surface evaporation, and heterogeneous reaction

    Science.gov (United States)

    Cho, S. Y.; Yetter, R. A.; Dryer, F. L.

    1992-01-01

    Various chemically reacting flow problems highlighting chemical and physical fundamentals rather than flow geometry are presently investigated by means of a comprehensive mathematical model that incorporates multicomponent molecular diffusion, complex chemistry, and heterogeneous processes, in the interest of obtaining sensitivity-related information. The sensitivity equations were decoupled from those of the model, and then integrated one time-step behind the integration of the model equations, and analytical Jacobian matrices were applied to improve the accuracy of sensitivity coefficients that are calculated together with model solutions.

  15. Reliability modeling of Clinch River breeder reactor electrical shutdown systems

    International Nuclear Information System (INIS)

    Schatz, R.A.; Duetsch, K.L.

    1974-01-01

    The initial simulation of the probabilistic properties of the Clinch River Breeder Reactor Plant (CRBRP) electrical shutdown systems is described. A model of the reliability (and availability) of the systems is presented utilizing Success State and continuous-time, discrete state Markov modeling techniques as significant elements of an overall reliability assessment process capable of demonstrating the achievement of program goals. This model is examined for its sensitivity to safe/unsafe failure rates, sybsystem redundant configurations, test and repair intervals, monitoring by reactor operators; and the control exercised over system reliability by design modifications and the selection of system operating characteristics. (U.S.)

  16. Ab initio studies of aspartic acid conformers in gas phase and in solution.

    Science.gov (United States)

    Chen, Mingliang; Lin, Zijing

    2007-10-21

    Systematic and extensive conformational searches of aspartic acid in gas phase and in solution have been performed. For the gaseous aspartic acid, a total of 1296 trial canonical structures and 216 trial zwitterionic structures were generated by allowing for all combinations of internal single-bond rotamers. All the trial structures were optimized at the B3LYP/6-311G* level and then subjected to further optimization at the B3LYP/6-311++G** level. A total of 139 canonical conformers were found, but no stable zwitterionic structure was found. The rotational constants, dipole moments, zero-point vibrational energies, harmonic frequencies, and vertical ionization energies of the canonical conformers were determined. Single-point energies were also calculated at the MP2/6-311++G** and CCSD/6-311++G** levels. The equilibrium distributions of the gaseous conformers at various temperatures were calculated. The proton affinity and gas phase basicity were calculated and the results are in excellent agreement with the experiments. The conformations in the solution were studied with different solvation models. The 216 trial zwitterionic structures were first optimized at the B3LYP/6-311G* level using the Onsager self-consistent reaction field model (SCRF) and then optimized at the B3LYP/6-311++G** level using the conductorlike polarized continuum model (CPCM) SCRF theory. A total of 22 zwitterions conformers were found. The gaseous canonical conformers were combined with the CPCM model and optimized at the B3LYP/6-311++G** level. The solvated zwitterionic and canonical structures were further examined by the discrete/SCRF model with one and two water molecules. The incremental solvation of the canonical and zwitterionic structures with up to six water molecules in gas phase was systematically examined. The studies show that combining aspartic acid with at least six water molecules in the gas phase or two water molecules and a SCRF solution model is required to provide

  17. Towards an efficient multiphysics model for nuclear reactor dynamics

    Directory of Open Access Journals (Sweden)

    Obaidurrahman K.

    2015-01-01

    Full Text Available Availability of fast computer resources nowadays has facilitated more in-depth modeling of complex engineering systems which involve strong multiphysics interactions. This multiphysics modeling is an important necessity in nuclear reactor safety studies where efforts are being made worldwide to combine the knowledge from all associated disciplines at one place to accomplish the most realistic simulation of involved phenomenon. On these lines coupled modeling of nuclear reactor neutron kinetics, fuel heat transfer and coolant transport is a regular practice nowadays for transient analysis of reactor core. However optimization between modeling accuracy and computational economy has always been a challenging task to ensure the adequate degree of reliability in such extensive numerical exercises. Complex reactor core modeling involves estimation of evolving 3-D core thermal state, which in turn demands an expensive multichannel based detailed core thermal hydraulics model. A novel approach of power weighted coupling between core neutronics and thermal hydraulics presented in this work aims to reduce the bulk of core thermal calculations in core dynamics modeling to a significant extent without compromising accuracy of computation. Coupled core model has been validated against a series of international benchmarks. Accuracy and computational efficiency of the proposed multiphysics model has been demonstrated by analyzing a reactivity initiated transient.

  18. Modified Mathematical Model For Neutralization System In Stirred Tank Reactor

    Directory of Open Access Journals (Sweden)

    Ahmmed Saadi Ibrehem

    2011-05-01

    Full Text Available A modified model for the neutralization process of Stirred Tank Reactors (CSTR reactor is presented in this study. The model accounts for the effect of strong acid [HCL] flowrate and strong base [NaOH] flowrate with the ionic concentrations of [Cl-] and [Na+] on the Ph of the system. In this work, the effect of important reactor parameters such as ionic concentrations and acid and base flowrates on the dynamic behavior of the CSTR is investigated and the behavior of mathematical model is compared with the reported models for the McAvoy model and Jutila model. Moreover, the results of the model are compared with the experimental data in terms of pH dynamic study. A good agreement is observed between our model prediction and the actual plant data. © 2011 BCREC UNDIP. All rights reserved(Received: 1st March 2011, Revised: 28th March 2011; Accepted: 7th April 2011[How to Cite: A.S. Ibrehem. (2011. Modified Mathematical Model For Neutralization System In Stirred Tank Reactor. Bulletin of Chemical Reaction Engineering & Catalysis, 6(1: 47-52. doi:10.9767/bcrec.6.1.825.47-52][How to Link / DOI: http://dx.doi.org/10.9767/bcrec.6.1.825.47-52 || or local:  http://ejournal.undip.ac.id/index.php/bcrec/article/view/825 ] | View in 

  19. Unimolecular Gas-Phase Thermolysis of Ethyl Acetate

    DEFF Research Database (Denmark)

    Egsgaard, Helge; Carlsen, Lars

    1983-01-01

    The unimolecular gas-phase thermolysis of ethyl acetate has been investigated by the Flash-Vacuum-Thermolysis/Field-Ionization Mass Spectrometry (FVT/FI-MS) method in combination with Collision Activation (CA) mass spectrometry at 1253K. Two predominant reactions are observed: elimination...... of ethylene affording acetic acid, the latter to some extent consecutively yielding ketene, and intramolecular oxygen to oxygen ethyl group migration. Additionally minor amounts of acetaldehyde is formed. The mechanistic aspects are discussed based on 18O and 18O/ 13C labelling....

  20. Modeling and simulation of CANDU reactor and its regulating system

    Science.gov (United States)

    Javidnia, Hooman

    Analytical computer codes are indispensable tools in design, optimization, and control of nuclear power plants. Numerous codes have been developed to perform different types of analyses related to the nuclear power plants. A large number of these codes are designed to perform safety analyses. In the context of safety analyses, the control system is often neglected. Although there are good reasons for such a decision, that does not mean that the study of control systems in the nuclear power plants should be neglected altogether. In this thesis, a proof of concept code is developed as a tool that can be used in the design. optimization. and operation stages of the control system. The main objective in the design of this computer code is providing a tool that is easy to use by its target audience and is capable of producing high fidelity results that can be trusted to design the control system and optimize its performance. Since the overall plant control system covers a very wide range of processes, in this thesis the focus has been on one particular module of the the overall plant control system, namely, the reactor regulating system. The center of the reactor regulating system is the CANDU reactor. A nodal model for the reactor is used to represent the spatial neutronic kinetics of the core. The nodal model produces better results compared to the point kinetics model which is often used in the design and analysis of control system for nuclear reactors. The model can capture the spatial effects to some extent. although it is not as detailed as the finite difference methods. The criteria for choosing a nodal model of the core are: (1) the model should provide more detail than point kinetics and capture spatial effects, (2) it should not be too complex or overly detailed to slow down the simulation and provide details that are extraneous or unnecessary for a control engineer. Other than the reactor itself, there are auxiliary models that describe dynamics of different

  1. Neutrino Mass Models: Impact of non-zero reactor angle

    OpenAIRE

    King, Stephen F.

    2011-01-01

    In this talk neutrino mass models are reviewed and the impact of a non-zero reactor angle and other deviations from tri-bimaximal mixing are discussed. We propose some benchmark models, where the only way to discriminate between them is by high precision neutrino oscillation experiments.

  2. Monte Carlo Modeling Electronuclear Processes in Cascade Subcritical Reactor

    CERN Document Server

    Bznuni, S A; Zhamkochyan, V M; Polyanskii, A A; Sosnin, A N; Khudaverdian, A G

    2000-01-01

    Accelerator driven subcritical cascade reactor composed of the main thermal neutron reactor constructed analogous to the core of the VVER-1000 reactor and a booster-reactor, which is constructed similar to the core of the BN-350 fast breeder reactor, is taken as a model example. It is shown by means of Monte Carlo calculations that such system is a safe energy source (k_{eff}=0.94-0.98) and it is capable of transmuting produced radioactive wastes (neutron flux density in the thermal zone is PHI^{max} (r,z)=10^{14} n/(cm^{-2} s^{-1}), neutron flux in the fast zone is respectively equal PHI^{max} (r,z)=2.25 cdot 10^{15} n/(cm^{-2} s^{-1}) if the beam current of the proton accelerator is k_{eff}=0.98 and I=5.3 mA). Suggested configuration of the "cascade" reactor system essentially reduces the requirements on the proton accelerator current.

  3. Modeling irradiation embrittlement in reactor pressure vessel steels

    International Nuclear Information System (INIS)

    Odette, G.R.

    1998-01-01

    As a result of the popularity of the Agencies report 'Neutron Irradiation Embrittlement of Reactor Pressure Vessel Steels' of 1975, it was decided that another report on this broad subject would be of use. In this report, background and contemporary views on specially identified areas of the subject are considered as self-contained chapters, written by experts. In chapter 10, numerical modeling of irradiation embrittlement in reactor vessel steels are introduced. Physically-based models are developed and their role in advancing the state-of-the-art of predicting irradiation embrittlement of RPV steels is stressed

  4. Gas-phase hydrogen/deuterium exchange in a traveling wave ion guide for the examination of protein conformations.

    Science.gov (United States)

    Rand, Kasper D; Pringle, Steven D; Murphy, James P; Fadgen, Keith E; Brown, Jeff; Engen, John R

    2009-12-15

    Accumulating evidence suggests that solution-phase conformations of small globular proteins and large molecular protein assemblies can be preserved for milliseconds after electrospray ionization. Thus, the study of proteins in the gas phase on this time scale is highly desirable. Here we demonstrate that a traveling wave ion guide (TWIG) of a Synapt mass spectrometer offers a highly suitable environment for rapid and efficient gas-phase hydrogen/deuterium exchange (HDX). Gaseous ND(3) was introduced into either the source TWIG or the TWIG located just after the ion mobility cell, such that ions underwent HDX as they passed through the ND(3) on the way to the time-of-flight analyzer. The extent of deuterium labeling could be controlled by varying the quantity of ND(3) or the speed of the traveling wave. The gas-phase HDX of model peptides corresponded to labeling of primarily fast exchanging sites due to the short labeling times (ranging from 0.1 to 10 ms). In addition to peptides, gas-phase HDX of ubiquitin, cytochrome c, lysozyme, and apomyoglobin were examined. We conclude that HDX of protein ions in a TWIG is highly sensitive to protein conformation, enables the detection of conformers present on submilliseconds time scales, and can readily be combined with ion mobility spectrometry.

  5. Polaronic exciton behavior in gas-phase water

    Science.gov (United States)

    Udal'tsov, Alexander V.

    2018-03-01

    Features of the absorption spectrum of gas-phase water in the energy range 7-10 eV have been considered applying polaronic exciton theory. The interaction of the incident photon generating polaronic exciton in water is described taking into account angular momentum of the electron so that polaronic exciton radii have been estimated in dependence on spin-orbit coupling under proton sharing. The suggested approach admits an estimate of kinetic and rotation energies of the polaronic exciton. As a result sixteen steps of half Compton wavelength, λC/2 = h/(2mec) changing polaronic exciton radius were found consistent with local maxima and shoulders in the spectrum. Thus, the absorption of gas-phase water in the energy range 8.5-10 eV has been interpreted in terms of polaronic exciton rotation mainly coupled with the proton sharing. The incident photon interaction with water is also considered in terms of Compton interaction, when the rotation energy plays a role like the energy loss of the incident photon under Compton scattering. The found symmetry and the other evidence allowed to conclude about polaronic exciton migration under the interaction angle 90°.

  6. Preconceptual design of the gas-phase decontamination demonstration cart

    International Nuclear Information System (INIS)

    Munday, E.B.

    1993-12-01

    Removal of uranium deposits from the interior surfaces of gaseous diffusion equipment will be a major portion of the overall multibillion dollar effort to decontaminate and decommission the gaseous diffusion plants. Long-term low-temperature (LTLT) gas-phase decontamination is being developed at the K-25 Site as an in situ decontamination process that is expected to significantly lower the decontamination costs, reduce worker exposure to radioactive materials, and reduce safeguard concerns. This report documents the preconceptual design of the process equipment that is necessary to conduct a full-scale demonstration of the LTLT method in accordance with the process steps listed above. The process equipment and method proposed in this report are not intended to represent a full-scale production campaign design and operation, since the gas evacuation, gas charging, and off-gas handling systems that would be cost effective in a production campaign are not cost effective for a first-time demonstration. However, the design presented here is expected to be applicable to special decontamination projects beyond the demonstration, which could include the Deposit Recovery Program. The equipment will therefore be sized to a 200 ft size 1 converter (plus a substantial conservative design margin), which is the largest item of interest for gas phase decontamination in the Deposit Recovery Program. The decontamination equipment will allow recovery of the UF 6 , which is generated from the reaction of ClF 3 with the uranium deposits, by use of NaF traps

  7. Closed-cage tungsten oxide clusters in the gas phase.

    Science.gov (United States)

    Singh, D M David Jeba; Pradeep, T; Thirumoorthy, Krishnan; Balasubramanian, Krishnan

    2010-05-06

    During the course of a study on the clustering of W-Se and W-S mixtures in the gas phase using laser desorption ionization (LDI) mass spectrometry, we observed several anionic W-O clusters. Three distinct species, W(6)O(19)(-), W(13)O(29)(-), and W(14)O(32)(-), stand out as intense peaks in the regular mass spectral pattern of tungsten oxide clusters suggesting unusual stabilities for them. Moreover, these clusters do not fragment in the postsource decay analysis. While trying to understand the precursor material, which produced these clusters, we found the presence of nanoscale forms of tungsten oxide. The structure and thermodynamic parameters of tungsten clusters have been explored using relativistic quantum chemical methods. Our computed results of atomization energy are consistent with the observed LDI mass spectra. The computational results suggest that the clusters observed have closed-cage structure. These distinct W(13) and W(14) clusters were observed for the first time in the gas phase.

  8. DSMC Convergence for Microscale Gas-Phase Heat Conduction

    Science.gov (United States)

    Rader, D. J.; Gallis, M. A.; Torczynski, J. R.

    2004-11-01

    The convergence of Bird's Direct Simulation Monte Carlo (DSMC) method is investigated for gas-phase heat conduction at typical microscale conditions. A hard-sphere gas is confined between two fully accommodating walls of unequal temperature. Simulations are performed for small system and local Knudsen numbers, so continuum flow exists outside the Knudsen layers. The ratio of the DSMC thermal conductivity to the Chapman-Enskog value in the central region is determined for over 200 combinations of time step, cell size, and number of computational molecules per cell. In the limit of vanishing error, this ratio approaches 1.000 to within the correlation uncertainty. In the limit of infinite computational molecules per cell, the difference from unity depends quadratically on time step and cell size as these quantities become small. The coefficients of these quadratic terms are in good agreement with Green-Kubo values found by Hadjiconstantinou, Garcia, and co-workers. These results demonstrate that DSMC can accurately simulate microscale gas-phase heat conduction. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  9. BISON and MARMOT Development for Modeling Fast Reactor Fuel Performance

    Energy Technology Data Exchange (ETDEWEB)

    Gamble, Kyle Allan Lawrence [Idaho National Lab. (INL), Idaho Falls, ID (United States); Williamson, Richard L. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Schwen, Daniel [Idaho National Lab. (INL), Idaho Falls, ID (United States); Zhang, Yongfeng [Idaho National Lab. (INL), Idaho Falls, ID (United States); Novascone, Stephen Rhead [Idaho National Lab. (INL), Idaho Falls, ID (United States); Medvedev, Pavel G. [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2015-09-01

    BISON and MARMOT are two codes under development at the Idaho National Laboratory for engineering scale and lower length scale fuel performance modeling. It is desired to add capabilities for fast reactor applications to these codes. The fast reactor fuel types under consideration are metal (U-Pu-Zr) and oxide (MOX). The cladding types of interest include 316SS, D9, and HT9. The purpose of this report is to outline the proposed plans for code development and provide an overview of the models added to the BISON and MARMOT codes for fast reactor fuel behavior. A brief overview of preliminary discussions on the formation of a bilateral agreement between the Idaho National Laboratory and the National Nuclear Laboratory in the United Kingdom is presented.

  10. Reactor noise diagnostics based on multivariate autoregressive modeling: Application to LOFT [Loss-of-Fluid-Test] reactor process noise

    International Nuclear Information System (INIS)

    Gloeckler, O.; Upadhyaya, B.R.

    1987-01-01

    Multivariate noise analysis of power reactor operating signals is useful for plant diagnostics, for isolating process and sensor anomalies, and for automated plant monitoring. In order to develop a reliable procedure, the previously established techniques for empirical modeling of fluctuation signals in power reactors have been improved. Application of the complete algorithm to operational data from the Loss-of-Fluid-Test (LOFT) Reactor showed that earlier conjectures (based on physical modeling) regarding the perturbation sources in a Pressurized Water Reactor (PWR) affecting coolant temperature and neutron power fluctuations can be systematically explained. This advanced methodology has important implication regarding plant diagnostics, and system or sensor anomaly isolation. 6 refs., 24 figs

  11. Position for determining gas-phase volatile organic compound concentrations in transuranic waste containers. Revision 2

    International Nuclear Information System (INIS)

    Connolly, M.J.; Liekhus, K.J.

    1998-06-01

    In the conditional no-migration determination (NMD) for the test phase of the Waste Isolation Pilot Plant (WIPP), the US Environmental Protection Agency (EPA) imposed certain conditions on the US Department of Energy (DOE) regarding gas phase volatile organic compound (VOC) concentrations in the void space of transuranic (TRU) waste containers. Specifically, the EPA required the DOE to ensure that each waste container has no layer of confinement that contains flammable mixtures of gases or mixtures of gases that could become flammable when mixed with air. The EPA also required that sampling of the headspace of waste containers outside inner layers of confinement be representative of the entire void space of the container. The EPA stated that all layers of confinement in a container would have to be sampled until DOE can demonstrate to the EPA that sampling of all layers is either unnecessary or can be safely reduced. A test program was conducted at the Idaho National Engineering and Environmental Laboratory (INEEL) to demonstrate that the gas phase VOC concentration in the void space of each layer of confinement in vented drums can be estimated from measured drum headspace using a theoretical transport model and that sampling of each layer of confinement is unnecessary. This report summarizes the studies performed in the INEEL test program and extends them for the purpose of developing a methodology for determining gas phase VOC concentrations in both vented and unvented TRU waste containers. The methodology specifies conditions under which waste drum headspace gases can be said to be representative of drum gases as a whole and describes a method for predicting drum concentrations in situations where the headspace concentration is not representative. The methodology addresses the approach for determining the drum VOC gas content for two purposes: operational period drum handling and operational period no-migration calculations

  12. Seismic resistant analysis of coupled model of reactor coolant system and reactor building

    International Nuclear Information System (INIS)

    Wang Xiaowen; Xia Zufeng

    2005-01-01

    Reactor coolant system(RCS) and reactor building are actually coupled with each other. SRP (Revision 2) edited by USNRC particularly pointed out in 3.7.2 that RCS, which is considered a subsystem but is usually analyzed using a coupled model with building. Under this background, this paper selects PC-NPP as a study object, and seismic resistant analysis is performed with a coupled model of building and RCS using response spectrum method and time history method. Finally, analyzed results are compared with those of uncoupled RCS model. In the analysis, building is simulated with cantilever beam model of shear wall combination. In the uncoupled model, each supporting of equipment is modeled using elastic beam element with actual supporting stiffness, which is connected to a rigid cantilever (single-point input) and to an elastic cantilever (multipoint input). Seismic load of coupled model is input from the bottom of building. After comparison, it is shown that the effect of interaction between RCS and building can not be ignored, and the uncoupled model for seismic resistant analysis is inappropriate to be applied in actual seismic design. Through this research, we can control the seismic analysis technique in coupled model and enhance our analysis level of NPP. (authors)

  13. Oxidation of elemental mercury by chlorine: Gas phase, Surface,and Photo-induced reaction pathways

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Nai-Qiang; Liu, Shou-Heng; Chang, Shih-Ger

    2004-10-22

    Accurate oxidation rate constants of mercury gas are needed for determining its dispersion and lifetime in the atmosphere. They would also help in developing a technology for the control of mercury emissions from coal-fired power plants. However, it is difficult to establish the accurate rate constants primarily due to the fact that mercury easily adsorbs on solid surface and its reactions can be catalyzed by the surface. We have demonstrated a procedure that allows the determination of gas phase, surface-induced, and photo-induced contributions in the kinetic study of the oxidation of mercury by chlorine gas. The kinetics was studied using reactors with various surface to volume ratios. The effect of the surface and the photo irradiation on the reaction was taken into consideration. The pressure dependent study revealed that the gas phase oxidation was a three-body collision process. The third order rate constant was determined to be 7.5({+-}0.2) x 10{sup -39} mL{sup 2} molecules{sup -2}s{sup -1} with N{sub 2} as the third body at 297 {+-} 1 K. The surface induced reaction on quartz window was second order and the rate constant was 2.7 x 10{sup -17} mL{sup 2} molecules{sup -1} cm{sup -2} sec. Meanwhile, the 253.7 nm photon employed for mercury detection was found to accelerate the reaction. The utilization efficiency of 253.7 nm photon for Hg{sup 0} oxidation was 6.7 x 10{sup -4} molecules photon{sup -1} under the conditions employed in this study.

  14. Properties of autoregressive model in reactor noise analysis, 1

    International Nuclear Information System (INIS)

    Yamada, Sumasu; Kishida, Kuniharu; Bekki, Keisuke.

    1987-01-01

    Under appropriate conditions, stochastic processes are described by the ARMA model, however, the AR model is popularly used in reactor noise analysis. Hence, the properties of AR model as an approximate representation of the ARMA model should be made clear. Here, convergence of AR-parameters and PSD of AR model were studied through numerical analysis on specific examples such as the neutron noise in subcritical reactors, and it was found that : (1) The convergence of AR-parameters and AR model PSD is governed by the ''zero nearest to the unit circle in the complex plane'' (μ -1 ,|μ| M . (3) The AR model of the neutron noise of subcritical reactors needs a large model order because of an ARMA-zero very close to unity corresponding to the decay constant of the 6-th group of delayed neutron precursors. (4) In applying AR model for system identification, much attention has to be paid to a priori unknown error as an approximate representation of the ARMA model in addition to the statistical errors. (author)

  15. EQUIL4 - A model to calculate the equilibrium partitioning of HNO{sub 3} between the gas phase, liquid NH{sub 3}/H{sub 2}SO{sub 4}/HNO{sub 3}/H{sub 2}O aerosols, and ice crystals

    Energy Technology Data Exchange (ETDEWEB)

    Kaercher, B.; Haag, W.; Voigt, C.; Lauer, A.

    2004-07-09

    We define and solve equations describing the equilibrium partitioning of nitric acid (HNO{sub 3}) and water (H{sub 2}O) between the gas phase, liquid NH{sub 3}/H{sub 2}SO{sub 4}/HNO{sub 3}/H{sub 2}O aerosols, and ice crystals. The calculations are based on recently published parameterizations of the saturation vapor pressures of HNO{sub 3} and H{sub 2}O over the quarternary solutions, which are valid in cirrus and polar stratospheric cloud conditions. After introducing the equilibrium model, we present the equilibrium mass fractions of all chemical components and the phase partitioning of HNO{sub 3} for various ammonium-to-sulfate ratios and total HNO{sub 3} mixing ratios as a function of temperature and total water content. Results describing the partitioning in the presence of ice clouds are published separately. The calculations are useful for future studies of aerosol composition, ice crystal nucleation, and denitrification. (orig.)

  16. Fuzzy model-based control of a nuclear reactor

    International Nuclear Information System (INIS)

    Van Den Durpel, L.; Ruan, D.

    1994-01-01

    The fuzzy model-based control of a nuclear power reactor is an emerging research topic world-wide. SCK-CEN is dealing with this research in a preliminary stage, including two aspects, namely fuzzy control and fuzzy modelling. The aim is to combine both methodologies in contrast to conventional model-based PID control techniques, and to state advantages of including fuzzy parameters as safety and operator feedback. This paper summarizes the general scheme of this new research project

  17. Component and system simulation models for High Flux Isotope Reactor

    International Nuclear Information System (INIS)

    Sozer, A.

    1989-08-01

    Component models for the High Flux Isotope Reactor (HFIR) have been developed. The models are HFIR core, heat exchangers, pressurizer pumps, circulation pumps, letdown valves, primary head tank, generic transport delay (pipes), system pressure, loop pressure-flow balance, and decay heat. The models were written in FORTRAN and can be run on different computers, including IBM PCs, as they do not use any specific simulation languages such as ACSL or CSMP. 14 refs., 13 figs

  18. Combined synthesis and in situ coating of nanoparticles in the gas phase

    International Nuclear Information System (INIS)

    Laehde, Anna; Raula, Janne; Kauppinen, Esko I.

    2008-01-01

    Combined gas phase synthesis and coating of sodium chloride (NaCl) and lactose nanoparticles has been developed using an aerosol flow reactor. Nano-sized core particles were produced by the droplet-to-particle method and coated in situ by the physical vapour deposition of L-leucine vapour. The saturation of L-leucine in the reactor determined the resulting particle size and size distribution. In general, particle size increased with the addition of L-leucine and notable narrowing of the core particle size distribution was observed. In addition, homogeneous nucleation of the vapour, i.e. formation of pure L-leucine particles, was observed depending on the saturation conditions of L-leucine as well as the core particle characteristics. The effects of core particle properties, i.e. size and solid-state characteristics, on the coating process were studied by comparing the results for coated NaCl and lactose particles. During deposition, L-leucine formed a uniform coating on the surface of the core particles. The coating stabilised the nanoparticles and prevented the sintering of particles during storage.

  19. Model biases in high-burnup fast reactor simulations

    International Nuclear Information System (INIS)

    Touran, N.; Cheatham, J.; Petroski, R.

    2012-01-01

    A new code system called the Advanced Reactor Modeling Interface (ARMI) has been developed that loosely couples multiscale, multiphysics nuclear reactor simulations to provide rapid, user-friendly, high-fidelity full systems analysis. Incorporating neutronic, thermal-hydraulic, safety/transient, fuel performance, core mechanical, and economic analyses, ARMI provides 'one-click' assessments of many multi-disciplined performance metrics and constraints that historically require iterations between many diverse experts. The capabilities of ARMI are implemented in this study to quantify neutronic biases of various modeling approximations typically made in fast reactor analysis at an equilibrium condition, after many repetitive shuffles. Sensitivities at equilibrium that result in very high discharge burnup are considered ( and >20% FIMA), as motivated by the development of the Traveling Wave Reactor. Model approximations discussed include homogenization, neutronic and depletion mesh resolution, thermal-hydraulic coupling, explicit control rod insertion, burnup-dependent cross sections, fission product model, burn chain truncation, and dynamic fuel performance. The sensitivities of these approximations on equilibrium discharge burnup, k eff , power density, delayed neutron fraction, and coolant temperature coefficient are discussed. (authors)

  20. Identification of the reduced order models of a BWR reactor

    International Nuclear Information System (INIS)

    Hernandez S, A.

    2004-01-01

    The present work has as objective to analyze the relative stability of a BWR type reactor. It is analyzed that so adaptive it turns out to identify the parameters of a model of reduced order so that this it reproduces a condition of given uncertainty. This will take of a real fact happened in the La Salle plant under certain operation conditions of power and flow of coolant. The parametric identification is carried out by means of an algorithm of recursive least square and an Output Error model (Output Error), measuring the output power of the reactor when the instability is present, and considering that it is produced by a change in the reactivity of the system in the same way that a sign of type step. Also it is carried out an analytic comparison of the relative stability, analyzing two types of answers: the original answer of the uncertainty of the reactor vs. the obtained response identifying the parameters of the model of reduced order, reaching the conclusion that it is very viable to adapt a model of reduced order to study the stability of a reactor, under the only condition to consider that the dynamics of the reactivity is of step type. (Author)

  1. Reactor accident calculation models in use in the Nordic countries

    International Nuclear Information System (INIS)

    Tveten, U.

    1984-01-01

    The report relates to a subproject under a Nordic project called ''Large reactor accidents - consequences and mitigating actions''. In the first part of the report short descriptions of the various models are given. A systematic list by subject is then given. In the main body of the report chapter and subchapter headings are by subject. (Auth.)

  2. Modelling of a falling sludge bed reactor using AQUASIM

    African Journals Online (AJOL)

    drinie

    2001-10-04

    Oct 4, 2001 ... products are then used for the biological treatment of acid mine drainage. A mathematical model ... FSBR have been simulated using a system of mixed reactors connected by water flow and mass flux streams. Trends obtained ... Acid mine drainage (AMD) characteristically consists of high concentrations of ...

  3. Study on modeling technology in digital reactor system

    International Nuclear Information System (INIS)

    Liu Xiaoping; Luo Yuetong; Tong Lili

    2004-01-01

    Modeling is the kernel part of a digital reactor system. As an extensible platform for reactor conceptual design, it is very important to study modeling technology and develop some kind of tools to speed up preparation of all classical computing models. This paper introduces the background of the project and basic conception of digital reactor. MCAM is taken as an example for modeling and its related technologies used are given. It is an interface program for MCNP geometry model developed by FDS team (ASIPP and HUT), and designed to run on windows system. MCAM aims at utilizing CAD technology to facilitate creation of MCNP geometry model. There have been two ways for MCAM to utilize CAD technology: (1) Making use of user interface technology in aid of generation of MCNP geometry model; (2) Making use of existing 3D CAD model to accelerate creation of MCNP geometry model. This paper gives an overview of MCAM's major function. At last, several examples are given to demonstrate MCAM's various capabilities. (authors)

  4. Vibration tests on some models of PEC reactor core elements

    International Nuclear Information System (INIS)

    Bonacina, G.; Castoldi, A.; Zola, M.; Cecchini, F.; Martelli, A.; Vincenzi, D.

    1982-01-01

    This paper describes the aims of the experimental tests carried out at ISMES, within an agreement with the Department of Fast Reactors of ENEA, on some models of the elements of PEC Fast Nuclear Reactor Core in the frame of the activities for the seismic verification of the PEC core. The seismic verification is briefly described with particular attention to the problems arising from the shocks among the various elements during an earthquake, as well as the computer code used, the purpose and the techniques used to perform tests, some results and the first comparison between the theory and the experimental data

  5. MCNP full-core modeling of the advanced test reactor

    International Nuclear Information System (INIS)

    Kim, S.S.; Jahshan, S.N.; Nielson, R.B.

    1993-01-01

    A full-core Monte Carlo neutron and photon (MCNP) transport model has been completed for the advanced test reactor (ATR) at Idaho National Engineering Laboratory. This new model is a complete three-dimensional model that represents fuel elements, core structures, and target regions in adequate detail. The model can be used in evaluating heating and reaction rates in various target regions of the core. This model is especially useful in physics analysis of an asymmetric experiment loading in the core. The ATR is a light-water-cooled thermal reactor with aluminum/uranium-aluminide fuel plates grouped in arcuate fuel elements that form a serpentine arrangement, as shown in Fig. 1. The core is surrounded by a beryllium reflector. Nine test loops are nestled in the lobes of the serpentine core, and numerous other irradiation holes with varying dimensions and radiation environments are located in the reflector and in the core interior

  6. Neural network modeling of chaotic dynamics in nuclear reactor flows

    International Nuclear Information System (INIS)

    Welstead, S.T.

    1992-01-01

    Neural networks have many scientific applications in areas such as pattern classification and time series prediction. The universal approximation property of these networks, however, can also be exploited to provide researchers with tool for modeling observed nonlinear phenomena. It has been shown that multilayer feed forward networks can capture important global nonlinear properties, such as chaotic dynamics, merely by training the network on a finite set of observed data. The network itself then provides a model of the process that generated the data. Characterizations such as the existence and general shape of a strange attractor and the sign of the largest Lyapunov exponent can then be extracted from the neural network model. In this paper, the author applies this idea to data generated from a nonlinear process that is representative of convective flows that can arise in nuclear reactor applications. Such flows play a role in forced convection heat removal from pressurized water reactors and boiling water reactors, and decay heat removal from liquid-metal-cooled reactors, either by natural convection or by thermosyphons

  7. A model for simulating autoclave-reactor pressure histories

    Energy Technology Data Exchange (ETDEWEB)

    Thorsness, C.B.

    1995-11-01

    Small heated-batch reactors, frequently referred to as autoclave reactors, are often used in developing information for a proposed new chemical/physical processing step. These systems often entail considerable pressure buildup during the course of operation. This report describes a model formulated to simulate well mixed autoclave reactors. The model solves a system of differential and algebraic equations which describe vapor/liquid equilibrium and chemical reactions in the reactor during a heating and cooling cycle. The model allows any number of chemical species to be defined. Phase equilibrium considerations are limited to systems with one liquid and one vapor phase, although some provisions for dealing with a second pure water liquid phase are considered. Equilibrium constraints are formulated using fugacity and activity coefficients. A new version of the general purpose differential-algebraic system solver DASSL, called DASPK, has been used to solve the system of equations. This solver has been found to work well in test problems. Selected results from a number of example problems are described. The example systems are water/nitrogen; crude oil/water; hexane/toluene; hexane/heptadecane; water/carbon dioxide; and a biomass system.

  8. Visible and ultraviolet spectroscopy of gas phase protein ions.

    Science.gov (United States)

    Antoine, Rodolphe; Dugourd, Philippe

    2011-10-06

    Optical spectroscopy has contributed enormously to our knowledge of the structure and dynamics of atoms and molecules and is now emerging as a cornerstone of the gas phase methods available for investigating biomolecular ions. This article focuses on the UV and visible spectroscopy of peptide and protein ions stored in ion traps, with emphasis placed on recent results obtained on protein polyanions, by electron photodetachment experiments. We show that among a large number of possible de-excitation pathways, the relaxation of biomolecular polyanions is mainly achieved by electron emission following photo-excitation in electronically excited states. Electron photodetachment is a fast process that occurs prior to relaxation on vibrational degrees of freedom. Electron photodetachment yield can then be used to record gas phase action spectra for systems as large as entire proteins, without the limitation of system size that would arise from energy redistribution on numerous modes and prevent fragmentation after the absorption of a photon. The optical activity of proteins in the near UV is directly related to the electronic structure and optical absorption of aromatic amino acids (Trp, Phe and Tyr). UV spectra for peptides and proteins containing neutral, deprotonated and radical aromatic amino acids were recorded. They displayed strong bathochromic shifts. In particular, the results outline the privileged role played by open shell ions in molecular spectroscopy which, in the case of biomolecules, is directly related to their reactivity and biological functions. The optical shifts observed are sufficient to provide unambiguous fingerprints of the electronic structure of chromophores without the requirement of theoretical calculations. They constitute benchmarks for calculating the absorption spectra of chromophores embedded in entire proteins and could be used in the future to study biochemical processes in the gas phase involving charge transfer in aromatic amino acids

  9. Gas-phase experiments on Au(III) photochemistry.

    Science.gov (United States)

    Marcum, Jesse C; Kaufman, Sydney H; Weber, J Mathias

    2011-04-14

    Irradiation of AuCl(4)(-) and AuCl(2)(OH)(2)(-) in the gas-phase using ultraviolet light (220-415 nm) leads to their dissociation. Observed fragment ions for AuCl(4)(-) are AuCl(3)(-) and AuCl(2)(-) and for AuCl(2)(OH)(2)(-) are AuCl(2)(-) and AuClOH(-). All fragment channels correspond to photoreduction of the gold atom to either Au(II) or Au(I) depending on the number of neutral ligands lost. Fragment branching ratios of AuCl(4)(-) are observed to be highly energy dependent and can be explained by comparison of the experimental data to calculated threshold energies obtained using density functional theory. The main observed spectral features are attributed to ligand-to-metal charge transfer transitions. These results are discussed in the context of the molecular-level mechanisms of Au(III) photochemistry.

  10. Synthesis and Gas Phase Thermochemistry of Germanium-Containing Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Classen, Nathan Robert [Iowa State Univ., Ames, IA (United States)

    2002-01-01

    The driving force behind much of the work in this dissertation was to gain further understanding of the unique olefin to carbene isomerization observed in the thermolysis of 1,1-dimethyl-2-methylenesilacyclobutane by finding new examples of it in other silicon and germanium compounds. This lead to the examination of a novel phenylmethylenesilacyclobut-2-ene, which did not undergo olefin to carbene rearrangement. A synthetic route to methylenegermacyclobutanes was developed, but the methylenegermacyclobutane system exhibited kinetic instability, making the study of the system difficult. In any case the germanium system decomposed through a complex mechanism which may not include olefin to carbene isomerization. However, this work lead to the study of the gas phase thermochemistry of a series of dialkylgermylene precursors in order to better understand the mechanism of the thermal decomposition of dialkylgermylenes. The resulting dialkylgermylenes were found to undergo a reversible intramolecular β C-H insertion mechanism.

  11. Conformational Study of Taurine in the Gas Phase

    Science.gov (United States)

    Cortijo, Vanessa; Sanz, M. Eugenia; López, Juan C.; Alonso, José L.

    2009-08-01

    The conformational preferences of the amino sulfonic acid taurine (NH2-CH2-CH2-SO3H) have been investigated in the gas phase by laser ablation molecular beam Fourier transform microwave spectroscopy (LA-MB-FTMW) in the 6-14 GHz frequency range. One conformer has been observed, and its rotational, centrifugal distortion, and hyperfine quadrupole coupling constants have been determined from the analysis of its rotational spectrum. Comparison of the experimental constants with those calculated theoretically identifies the detected conformer unambiguously. The observed conformer of taurine is stabilized by an intramolecular hydrogen bond O-H···N between the hydrogen of the sulfonic acid group and the nitrogen atom of the amino group.

  12. UV Action Spectroscopy of Gas-Phase Peptide Radicals.

    Science.gov (United States)

    Nguyen, Huong T H; Shaffer, Christopher J; Pepin, Robert; Tureček, František

    2015-12-03

    UV photodissociation (UVPD) action spectroscopy is reported to provide a sensitive tool for the detection of radical sites in gas-phase peptide ions. UVPD action spectra of peptide cation radicals of the z-type generated by electron-transfer dissociation point to the presence of multiple structures formed as a result of spontaneous isomerizations by hydrogen atom migration. N-terminal Cα radicals are identified as the dominant components, but the content of isomers differing in the radical defect position in the backbone or side chain depends on the nature of the aromatic residue with phenylalanine being more prone to isomerization than tryptophan. These results illustrate that spontaneous hydrogen atom migrations can occur in peptide cation-radicals upon electron-transfer dissociation.

  13. Radiation polymerization of tetrafluoroethylene in gas-phase

    International Nuclear Information System (INIS)

    Enslin, S.E.; Schnautz, N.G.; Van der Ende, E.

    1986-01-01

    The radiation polymerization of tetrafluoroethylene in gas-phase was studied over a temperature range of -80 to 200 degrees Celsius and an irradiation dose-rate of 0,30 to 10,8 kGy h sup(-1). The rate of polymerization was observed during the course of the polymerization process, to be a zero-order function of monomer pressure. However, the rate of polymerization was profoundly influenced by the initial monomer pressure, in this case exhibiting a 4,6-order dependence. The rate of polymerization was also observed to exhibit a 0,36-order dependence on radiation intensity. Both the rate of polymerization and the molecular mass of the product, polytetrafluoroethylene, reached maximum values over the temperature range of 90 to 150 degrees Celsius. The activation energy for the polymerization process was determined to be 8,7 kJ mol sup(-1) over the temperature range of -80 to 90 degrees Celsius

  14. SILP catalysis in gas-phase hydroformylation and carbonylation

    Energy Technology Data Exchange (ETDEWEB)

    Riisager, A.; Fehrmann, R. [Technical Univ. of Denmark, Lyngby (Denmark). Dept. of Chemistry; Haumann, M.; Wasserscheid, P. [Univ. Erlangen-Nuernberg (Germany). Lehrstuhl fuer Chemische Reaktionstechnik

    2006-07-01

    Supported ionic liquid phase (SILP) catalysts are new materials consisting of an ionic liquid-metal catalyst solution highly dispersed on a porous support. The use of a non-volatile, ionic liquid catalyst phase in SILP catalysts results in a stable heterogeneous-type material with selectivity and efficiency like homogeneous catalysts. The silica-supported SILP Rh-bisphosphine hydroformylation catalyst exhibited good activities and excellent selectivities in gas phase hydroformylation with stability exceeding 700 hours time-on-stream. Spectroscopic and kinetic data confirmed the homogeneous nature of the catalyst. In the Rh- SILP catalysed carbonylation of methanol the formation of undesired by-products could be suppressed by variation of residence time and gas pressure. (orig.)

  15. Technical Procedures Management in Gas-Phase Detoxification Laboratory

    International Nuclear Information System (INIS)

    Cardona Garcia, A. I.; Sanchez Cabrero, B.

    2000-01-01

    The natural cycle of Volatile Organic Compounds (VOCs) has been disturbed by the industrial and socioeconomic activities of human beings. This imbalance in the environment has affected the ecosystems and the human health. Initiatives have been planned to mitigate these adverse effects. In order to minimize the hazardous effects, initiatives have been proposed for the treatment of gaseous emissions. The solar photo catalysis appears as a clear and renewable technology in front of the conventional ones.In CIEMAT this line is being investigated as the base of a future implementation at a pre industrial scale.Technical procedures are written in this document for testing Gas-Phase detoxification at lab scale in the Renewable Energy Department (DER) CIEMAT- Madrid to eliminate the VOCs by using the solar photo catalysis technology. (Author) 34 refs

  16. Formation of secondary aerosols over Europe: comparison of two gas-phase chemical mechanisms

    Science.gov (United States)

    Kim, Y.; Sartelet, K.; Seigneur, C.

    2011-01-01

    The impact of two recent gas-phase chemical kinetic mechanisms (CB05 and RACM2) on the formation of secondary inorganic and organic aerosols is compared for simulations of PM2.5 over Europe between 15 July and 15 August 2001. The host chemistry transport model is Polair3D of the Polyphemus air-quality platform. Particulate matter is modeled with a sectional aerosol model (SIREAM), which is coupled to the thermodynamic model ISORROPIA for inorganic species and to a module (MAEC) that treats both hydrophobic and hydrophilic species for secondary organic aerosol (SOA). Modifications are made to the gas-phase chemical mechanisms to handle the formation of SOA. In order to isolate the effect of the original chemical mechanisms on PM formation, the addition of reactions and chemical species needed for SOA formation was harmonized to the extent possible between the two gas-phase chemical mechanisms. Model performance is satisfactory with both mechanisms for speciated PM2.5. The monthly-mean difference of the concentration of PM2.5 is less than 1 μg m-3 (6%) over the entire domain. Secondary chemical components of PM2.5 include sulfate, nitrate, ammonium and organic aerosols, and the chemical composition of PM2.5 is not significantly different between the two mechanisms. Monthly-mean concentrations of inorganic aerosol are higher with RACM2 than with CB05 (+16% for sulfate, +11% for nitrate, and +10% for ammonium), whereas the concentrations of organic aerosols are slightly higher with CB05 than with RACM2 (+22% for anthropogenic SOA and +1% for biogenic SOA). Differences in the inorganic and organic aerosols result primarily from differences in oxidant concentrations (OH, O3 and NO3). Nitrate formation tends to be HNO3-limited over land and differences in the concentrations of nitrate are due to differences in concentration of HNO3. Differences in aerosols formed from aromatic SVOC are due to different aromatic oxidation between CB05 and RACM2. The aromatic oxidation in

  17. Modeling phototrophic biofilms in a plug-flow reactor.

    Science.gov (United States)

    Muñoz Sierra, J D; Picioreanu, C; van Loosdrecht, M C M

    2014-01-01

    The use of phototrophic biofilms in wastewater treatment has been recognized as a potential option for development of new reactor configurations. For better understanding of these systems, a numerical model was developed including relevant microbial processes. As a novelty, this model was implemented in COMSOL Multiphysics, a modern computational environment for complex dynamic models. A two-dimensional biofilm model was used to study the spatial distribution of microbial species within the biofilm and along the length of the reactor. The biofilm model was coupled with a one-dimensional plug-flow bulk liquid model. The impact of different operational conditions on the chemical oxygen demand (COD) and ammonia conversions was assessed. The model was tuned by varying two parameters: the half-saturation coefficient for light use by phototrophs and the oxygen mass transfer coefficient. The mass transfer coefficient was found to be determining for the substrate conversion rate. Simulations indicate that heterotrophs would overgrow nitrifiers and phototrophs within the biofilm until a low biodegradable COD value in the wastewater is reached (organic loading rate reactor performance.

  18. Simulation of MILD combustion using Perfectly Stirred Reactor model

    KAUST Repository

    Chen, Z.

    2016-07-06

    A simple model based on a Perfectly Stirred Reactor (PSR) is proposed for moderate or intense low-oxygen dilution (MILD) combustion. The PSR calculation is performed covering the entire flammability range and the tabulated chemistry approach is used with a presumed joint probability density function (PDF). The jet, in hot and diluted coflow experimental set-up under MILD conditions, is simulated using this reactor model for two oxygen dilution levels. The computed results for mean temperature, major and minor species mass fractions are compared with the experimental data and simulation results obtained recently using a multi-environment transported PDF approach. Overall, a good agreement is observed at three different axial locations for these comparisons despite the over-predicted peak value of CO formation. This suggests that MILD combustion can be effectively modelled by the proposed PSR model with lower computational cost.

  19. Crystal Plasticity Model of Reactor Pressure Vessel Embrittlement in GRIZZLY

    Energy Technology Data Exchange (ETDEWEB)

    Chakraborty, Pritam [Idaho National Laboratory (INL), Idaho Falls, ID (United States); Biner, Suleyman Bulent [Idaho National Laboratory (INL), Idaho Falls, ID (United States); Zhang, Yongfeng [Idaho National Laboratory (INL), Idaho Falls, ID (United States); Spencer, Benjamin Whiting [Idaho National Laboratory (INL), Idaho Falls, ID (United States)

    2015-07-01

    The integrity of reactor pressure vessels (RPVs) is of utmost importance to ensure safe operation of nuclear reactors under extended lifetime. Microstructure-scale models at various length and time scales, coupled concurrently or through homogenization methods, can play a crucial role in understanding and quantifying irradiation-induced defect production, growth and their influence on mechanical behavior of RPV steels. A multi-scale approach, involving atomistic, meso- and engineering-scale models, is currently being pursued within the GRIZZLY project to understand and quantify irradiation-induced embrittlement of RPV steels. Within this framework, a dislocation-density based crystal plasticity model has been developed in GRIZZLY that captures the effect of irradiation-induced defects on the flow stress behavior and is presented in this report. The present formulation accounts for the interaction between self-interstitial loops and matrix dislocations. The model predictions have been validated with experiments and dislocation dynamics simulation.

  20. Flooding Experiments and Modeling for Improved Reactor Safety

    International Nuclear Information System (INIS)

    Solmos, M.; Hogan, K.J.; VIerow, K.

    2008-01-01

    Countercurrent two-phase flow and 'flooding' phenomena in light water reactor systems are being investigated experimentally and analytically to improve reactor safety of current and future reactors. The aspects that will be better clarified are the effects of condensation and tube inclination on flooding in large diameter tubes. The current project aims to improve the level of understanding of flooding mechanisms and to develop an analysis model for more accurate evaluations of flooding in the pressurizer surge line of a Pressurized Water Reactor (PWR). Interest in flooding has recently increased because Countercurrent Flow Limitation (CCFL) in the AP600 pressurizer surge line can affect the vessel refill rate following a small break LOCA and because analysis of hypothetical severe accidents with the current flooding models in reactor safety codes shows that these models represent the largest uncertainty in analysis of steam generator tube creep rupture. During a hypothetical station blackout without auxiliary feedwater recovery, should the hot leg become voided, the pressurizer liquid will drain to the hot leg and flooding may occur in the surge line. The flooding model heavily influences the pressurizer emptying rate and the potential for surge line structural failure due to overheating and creep rupture. The air-water test results in vertical tubes are presented in this paper along with a semi-empirical correlation for the onset of flooding. The unique aspects of the study include careful experimentation on large-diameter tubes and an integrated program in which air-water testing provides benchmark knowledge and visualization data from which to conduct steam-water testing

  1. Model predictive control of a solar-thermal reactor

    Science.gov (United States)

    Saade Saade, Maria Elizabeth

    Solar-thermal reactors represent a promising alternative to fossil fuels because they can harvest solar energy and transform it into storable and transportable fuels. The operation of solar-thermal reactors is restricted by the available sunlight and its inherently transient behavior, which affects the performance of the reactors and limits their efficiency. Before solar-thermal reactors can become commercially viable, they need to be able to maintain a continuous high-performance operation, even in the presence of passing clouds. A well-designed control system can preserve product quality and maintain stable product compositions, resulting in a more efficient and cost-effective operation, which can ultimately lead to scale-up and commercialization of solar thermochemical technologies. In this work, we propose a model predictive control (MPC) system for a solar-thermal reactor for the steam-gasification of biomass. The proposed controller aims at rejecting the disturbances in solar irradiation caused by the presence of clouds. A first-principles dynamic model of the process was developed. The model was used to study the dynamic responses of the process variables and to identify a linear time-invariant model used in the MPC algorithm. To provide an estimation of the disturbances for the control algorithm, a one-minute-ahead direct normal irradiance (DNI) predictor was developed. The proposed predictor utilizes information obtained through the analysis of sky images, in combination with current atmospheric measurements, to produce the DNI forecast. In the end, a robust controller was designed capable of rejecting disturbances within the operating region. Extensive simulation experiments showed that the controller outperforms a finely-tuned multi-loop feedback control strategy. The results obtained suggest that our controller is suitable for practical implementation.

  2. Effect of dimethylamine on the gas phase sulfuric acid concentration measured by Chemical Ionization Mass Spectrometry

    Science.gov (United States)

    Rondo, L.; Ehrhart, S.; Kürten, A.; Adamov, A.; Bianchi, F.; Breitenlechner, M.; Duplissy, J.; Franchin, A.; Dommen, J.; Donahue, N. M.; Dunne, E. M.; Flagan, R. C.; Hakala, J.; Hansel, A.; Keskinen, H.; Kim, J.; Jokinen, T.; Lehtipalo, K.; Leiminger, M.; Praplan, A.; Riccobono, F.; Rissanen, M. P.; Sarnela, N.; Schobesberger, S.; Simon, M.; Sipilä, M.; Smith, J. N.; Tomé, A.; Tröstl, J.; Tsagkogeorgas, G.; Vaattovaara, P.; Winkler, P. M.; Williamson, C.; Wimmer, D.; Baltensperger, U.; Kirkby, J.; Kulmala, M.; Petäjä, T.; Worsnop, D. R.; Curtius, J.

    2016-03-01

    Sulfuric acid is widely recognized as a very important substance driving atmospheric aerosol nucleation. Based on quantum chemical calculations it has been suggested that the quantitative detection of gas phase sulfuric acid (H2SO4) by use of Chemical Ionization Mass Spectrometry (CIMS) could be biased in the presence of gas phase amines such as dimethylamine (DMA). An experiment (CLOUD7 campaign) was set up at the CLOUD (Cosmics Leaving OUtdoor Droplets) chamber to investigate the quantitative detection of H2SO4 in the presence of dimethylamine by CIMS at atmospherically relevant concentrations. For the first time in the CLOUD experiment, the monomer sulfuric acid concentration was measured by a CIMS and by two CI-APi-TOF (Chemical Ionization-Atmospheric Pressure interface-Time Of Flight) mass spectrometers. In addition, neutral sulfuric acid clusters were measured with the CI-APi-TOFs. The CLOUD7 measurements show that in the presence of dimethylamine (growth. Although it was found that the addition of dimethylamine dramatically changes the H2SO4 cluster distribution compared to binary (H2SO4-H2O) conditions, the CIMS detection efficiency does not seem to depend substantially on whether an individual H2SO4 monomer is clustered with a DMA molecule. The experimental observations are supported by numerical simulations based on A Self-contained Atmospheric chemistry coDe coupled with a molecular process model (Sulfuric Acid Water NUCleation) operated in the kinetic limit.

  3. Absolute standard hydrogen electrode potential measured by reduction of aqueous nanodrops in the gas phase.

    Science.gov (United States)

    Donald, William A; Leib, Ryan D; O'Brien, Jeremy T; Bush, Matthew F; Williams, Evan R

    2008-03-19

    In solution, half-cell potentials are measured relative to those of other half cells, thereby establishing a ladder of thermochemical values that are referenced to the standard hydrogen electrode (SHE), which is arbitrarily assigned a value of exactly 0 V. Although there has been considerable interest in, and efforts toward, establishing an absolute electrochemical half-cell potential in solution, there is no general consensus regarding the best approach to obtain this value. Here, ion-electron recombination energies resulting from electron capture by gas-phase nanodrops containing individual [M(NH3)6]3+, M = Ru, Co, Os, Cr, and Ir, and Cu2+ ions are obtained from the number of water molecules that are lost from the reduced precursors. These experimental data combined with nanodrop solvation energies estimated from Born theory and solution-phase entropies estimated from limited experimental data provide absolute reduction energies for these redox couples in bulk aqueous solution. A key advantage of this approach is that solvent effects well past two solvent shells, that are difficult to model accurately, are included in these experimental measurements. By evaluating these data relative to known solution-phase reduction potentials, an absolute value for the SHE of 4.2 +/- 0.4 V versus a free electron is obtained. Although not achieved here, the uncertainty of this method could potentially be reduced to below 0.1 V, making this an attractive method for establishing an absolute electrochemical scale that bridges solution and gas-phase redox chemistry.

  4. Ethylene epoxidation promoted by methane gas-phase thermic oxidation. The influence of equivalence ratio and gas flow velocity

    International Nuclear Information System (INIS)

    Grigoryan, R.R.; Arsentiev, S.D.; Mantashyan, A.A.

    2008-01-01

    Ethylene epoxidation promoted by methane gas-phase thermic oxidation has been studied. The studies were carried out in a two-sectional reactor under flow conditions. The most experiments were performed at temperatures T 1 - 983 K, T 2 - 778 K and pressure P = 86,7 kPa. It was shown that when methane is oxidized in the first section of the reactor and ethylene is put into the second section, epoxidation of olefin occurs through the alkyl peroxy radical interaction with double bond of olefin. It was established that the dependences of epoxidation rate on equivalence ratio and gas flow velocity pass through maximum. The substitution of methane by inert gas (argon) in the first section leads to significant decrease of rate of ethylene oxide accumulation in the second section

  5. Thermohydraulic modeling and simulation of breeder reactors

    International Nuclear Information System (INIS)

    Agrawal, A.K.; Khatib-Rahbar, M.; Curtis, R.T.; Hetrick, D.L.; Girijashankar, P.V.

    1982-01-01

    This paper deals with the modeling and simulation of system-wide transients in LMFBRs. Unprotected events (i.e., the presumption of failure of the plant protection system) leading to core-melt are not considered in this paper. The existing computational capabilities in the area of protected transients in the US are noted. Various physical and numerical approximations that are made in these codes are discussed. Finally, the future direction in the area of model verification and improvements is discussed

  6. A Computer Model for Analyzing Volatile Removal Assembly

    Science.gov (United States)

    Guo, Boyun

    2010-01-01

    A computer model simulates reactional gas/liquid two-phase flow processes in porous media. A typical process is the oxygen/wastewater flow in the Volatile Removal Assembly (VRA) in the Closed Environment Life Support System (CELSS) installed in the International Space Station (ISS). The volatile organics in the wastewater are combusted by oxygen gas to form clean water and carbon dioxide, which is solved in the water phase. The model predicts the oxygen gas concentration profile in the reactor, which is an indicator of reactor performance. In this innovation, a mathematical model is included in the computer model for calculating the mass transfer from the gas phase to the liquid phase. The amount of mass transfer depends on several factors, including gas-phase concentration, distribution, and reaction rate. For a given reactor dimension, these factors depend on pressure and temperature in the reactor and composition and flow rate of the influent.

  7. Sodium fast reactor gaps analysis of computer codes and models for accident analysis and reactor safety.

    Energy Technology Data Exchange (ETDEWEB)

    Carbajo, Juan (Oak Ridge National Laboratory, Oak Ridge, TN); Jeong, Hae-Yong (Korea Atomic Energy Research Institute, Daejeon, Korea); Wigeland, Roald (Idaho National Laboratory, Idaho Falls, ID); Corradini, Michael (University of Wisconsin, Madison, WI); Schmidt, Rodney Cannon; Thomas, Justin (Argonne National Laboratory, Argonne, IL); Wei, Tom (Argonne National Laboratory, Argonne, IL); Sofu, Tanju (Argonne National Laboratory, Argonne, IL); Ludewig, Hans (Brookhaven National Laboratory, Upton, NY); Tobita, Yoshiharu (Japan Atomic Energy Agency, Ibaraki-ken, Japan); Ohshima, Hiroyuki (Japan Atomic Energy Agency, Ibaraki-ken, Japan); Serre, Frederic (Centre d' %C3%94etudes nucl%C3%94eaires de Cadarache %3CU%2B2013%3E CEA, France)

    2011-06-01

    This report summarizes the results of an expert-opinion elicitation activity designed to qualitatively assess the status and capabilities of currently available computer codes and models for accident analysis and reactor safety calculations of advanced sodium fast reactors, and identify important gaps. The twelve-member panel consisted of representatives from five U.S. National Laboratories (SNL, ANL, INL, ORNL, and BNL), the University of Wisconsin, the KAERI, the JAEA, and the CEA. The major portion of this elicitation activity occurred during a two-day meeting held on Aug. 10-11, 2010 at Argonne National Laboratory. There were two primary objectives of this work: (1) Identify computer codes currently available for SFR accident analysis and reactor safety calculations; and (2) Assess the status and capability of current US computer codes to adequately model the required accident scenarios and associated phenomena, and identify important gaps. During the review, panel members identified over 60 computer codes that are currently available in the international community to perform different aspects of SFR safety analysis for various event scenarios and accident categories. A brief description of each of these codes together with references (when available) is provided. An adaptation of the Predictive Capability Maturity Model (PCMM) for computational modeling and simulation is described for use in this work. The panel's assessment of the available US codes is presented in the form of nine tables, organized into groups of three for each of three risk categories considered: anticipated operational occurrences (AOOs), design basis accidents (DBA), and beyond design basis accidents (BDBA). A set of summary conclusions are drawn from the results obtained. At the highest level, the panel judged that current US code capabilities are adequate for licensing given reasonable margins, but expressed concern that US code development activities had stagnated and that the

  8. Modeling of Flow in Nuclear Reactor Fuel Cell Outlet

    Directory of Open Access Journals (Sweden)

    František URBAN

    2010-12-01

    Full Text Available Safe and effective load of nuclear reactor fuel cells demands qualitative and quantitative analysis of relations between coolant temperature in fuel cell outlet temperature measured by thermocouple and middle temperature of coolant in thermocouple plane position. In laboratory at Insitute of thermal power engineering of the Slovak University of Technology in Bratislava was installed an experimental physical fuel cell model of VVER 440 nuclear power plant with V 213 nuclear reactors. Objective of measurements on physical model was temperature and velocity profiles analysis in the fuel cell outlet. In this paper the measured temperature and velocity profiles are compared with the results of CFD simulation of fuel cell physical model coolant flow.

  9. Gas phase dispersion in a small rotary kiln

    Energy Technology Data Exchange (ETDEWEB)

    Spencer, B.B.

    1981-07-01

    A study was made of nonideal flow of gas in a rotary kiln reactor. A rotating tube 0.165 m in diameter by 2.17 m long, with internal lifting flights, was operated at room temperature. Rotational speeds from 2.0 to 7.0 rpm, air flow rates from 0.351 to 4.178 m/sup 3//h, and solid contents of 0.0, 5.1, and 15.3% of tube volume were studied. Residence time distribution of the gas was measured by means of the pulse injection technique using a helium tracer. A model was developed based on dispersive flow that exchanges with a deadwater region. Two parameters, a dispersion number describing bulk gas flow and an interchange factor describing exchange between the flow region and the gas trapped in the solids bed, were sufficient to correlate the data, but these parameters are sensitive to experimental error. The model is applicable to analysis of other flow systems, such as packed beds.

  10. Gas phase dispersion in a small rotary kiln

    International Nuclear Information System (INIS)

    Spencer, B.B.

    1981-07-01

    A study was made of nonideal flow of gas in a rotary kiln reactor. A rotating tube 0.165 m in diameter by 2.17 m long, with internal lifting flights, was operated at room temperature. Rotational speeds from 2.0 to 7.0 rpm, air flow rates from 0.351 to 4.178 m 3 /h, and solid contents of 0.0, 5.1, and 15.3% of tube volume were studied. Residence time distribution of the gas was measured by means of the pulse injection technique using a helium tracer. A model was developed based on dispersive flow that exchanges with a deadwater region. Two parameters, a dispersion number describing bulk gas flow and an interchange factor describing exchange between the flow region and the gas trapped in the solids bed, were sufficient to correlate the data, but these parameters are sensitive to experimental error. The model is applicable to analysis of other flow systems, such as packed beds

  11. Modeling and performance of the MHTGR [Modular High-Temperature Gas-Cooled Reactor] reactor cavity cooling system

    International Nuclear Information System (INIS)

    Conklin, J.C.

    1990-04-01

    The Reactor Cavity Cooling System (RCCS) of the Modular High- Temperature Gas-Cooled Reactor (MHTGR) proposed by the U.S. Department of Energy is designed to remove the nuclear afterheat passively in the event that neither the heat transport system nor the shutdown cooling circulator subsystem is available. A computer dynamic simulation for the physical and mathematical modeling of and RCCS is described here. Two conclusions can be made form computations performed under the assumption of a uniform reactor vessel temperature. First, the heat transferred across the annulus from the reactor vessel and then to ambient conditions is very dependent on the surface emissivities of the reactor vessel and RCCS panels. These emissivities should be periodically checked to ensure the safety function of the RCCS. Second, the heat transfer from the reactor vessel is reduced by a maximum of 10% by the presence of steam at 1 atm in the reactor cavity annulus for an assumed constant in the transmission of radiant energy across the annulus can be expected to result in an increase in the reactor vessel temperature for the MHTGR. Further investigation of participating radiation media, including small particles, in the reactor cavity annulus is warranted. 26 refs., 7 figs., 1 tab

  12. VIPRE modeling of VVER-1000 reactor core for DNB analyses

    Energy Technology Data Exchange (ETDEWEB)

    Sung, Y.; Nguyen, Q. [Westinghouse Electric Corporation, Pittsburgh, PA (United States); Cizek, J. [Nuclear Research Institute, Prague, (Czech Republic)

    1995-09-01

    Based on the one-pass modeling approach, the hot channels and the VVER-1000 reactor core can be modeled in 30 channels for DNB analyses using the VIPRE-01/MOD02 (VIPRE) code (VIPRE is owned by Electric Power Research Institute, Palo Alto, California). The VIPRE one-pass model does not compromise any accuracy in the hot channel local fluid conditions. Extensive qualifications include sensitivity studies of radial noding and crossflow parameters and comparisons with the results from THINC and CALOPEA subchannel codes. The qualifications confirm that the VIPRE code with the Westinghouse modeling method provides good computational performance and accuracy for VVER-1000 DNB analyses.

  13. Identification of Guest-Host Inclusion Complexes in the Gas Phase by Electrospray Ionization-Mass Spectrometry

    Science.gov (United States)

    Mendes, De´bora C.; Ramamurthy, Vaidhyanathan; Da Silva, Jose´ P.

    2015-01-01

    In this laboratory experiment, students follow a step-by-step procedure to prepare and study guest-host complexes in the gas phase using electrospray ionization-mass spectrometry (ESI-MS). Model systems are the complexes of hosts cucurbit[7]uril (CB7) and cucurbit[8]uril (CB8) with the guest 4-styrylpyridine (SP). Aqueous solutions of CB7 or CB8…

  14. Modeling of Hybrid Growth Wastewater Bio-reactor

    International Nuclear Information System (INIS)

    EI Nashaei, S.; Garhyan, P.; Prasad, P.; Abdel Halim, H.S.; Ibrahim, G.

    2004-01-01

    The attached/suspended growth mixed reactors are considered one of the recently tried approaches to improve the performance of the biological treatment by increasing the volume of the accumulated biomass in terms of attached growth as well as suspended growth. Moreover, the domestic WW can be easily mixed with a high strength non-hazardous industrial wastewater and treated together in these bio-reactors if the need arises. Modeling of Hybrid hybrid growth wastewater reactor addresses the need of understanding the rational of such system in order to achieve better design and operation parameters. This paper aims at developing a heterogeneous mathematical model for hybrid growth system considering the effect of diffusion, external mass transfer, and power input to the system in a rational manner. The model will be based on distinguishing between liquid/solid phase (bio-film and bio-floc). This model would be a step ahead to the fine tuning the design of hybrid systems based on the experimental data of a pilot plant to be implemented in near future

  15. Mathematical modeling of water radiolysis in the Syrian MNSR reactor

    International Nuclear Information System (INIS)

    Soukieh, M.

    2009-11-01

    Because it is difficult to measure the concentration of the radiolytic species in reactors under operating conduction, they must be estimated by computer simulation techniques. This study discusses the mathematical modeling of water radiolysis modeling of the MNSR nuclear reactor cooling water. The mathematical model comprising of 13 differential equations describe 55 chemical reactions of radiolytic species e - a q H + , OH - , H, H 2 , OH, HO 2 , O 2 , HO - 2 , O - , O - 2 , O - 3 . The mathematical model have been tested and it shows a good agreement of the computed values in this work with the results cited in references [1,18] in case of only γray irradiation of pure water with dose rate of 1.18x10 19 eV/L s. The neutron fluxes and dose rates at the interface of cladding-water for the different fuel rings in the MNSR core are determined using MCNP-4C code. In addition, the time dependent of the radiolytic specie concentrations were estimated for max. and min. dose rates and at temperature of 20 degree centigrade in the MNSR. The radiolytic specie concentrations reach the steady sate after about 200-400 s. The radiolytic specie concentrations order of H 2 , O 2 , H 2 O 2 were about ppb. Also this study shows the possibility of suppressed the water radiolysis reactions by adding hydrogen to the MNSR reactor cooling water. (author)

  16. Nuclear reactor fuel rod behavior modelling and current trends

    International Nuclear Information System (INIS)

    Colak, Ue.

    2001-01-01

    Safety assessment of nuclear reactors is carried out by simulating the events to taking place in nuclear reactors by realistic computer codes. Such codes are developed in a way that each event is represented by differential equations derived based on physical laws. Nuclear fuel is an important barrier against radioactive fission gas release. The release of radioactivity to environment is the main concern and this can be avoided by preserving the integrity of fuel rod. Therefore, safety analyses should cover an assessment of fuel rod behavior with certain extent. In this study, common approaches for fuel behavior modeling are discussed. Methods utilized by widely accepted computer codes are reviewed. Shortcomings of these methods are explained. Current research topics to improve code reliability and problems encountered in fuel rod behavior modeling are presented

  17. A solid reactor core thermal model for nuclear thermal rockets

    International Nuclear Information System (INIS)

    Rider, W.J.; Cappiello, M.W.; Liles, D.R.

    1991-01-01

    A Helium/Hydrogen Cooled Reactor Analysis (HERA) computer code has been developed. HERA has the ability to model arbitrary geometries in three dimensions, which allows the user to easily analyze reactor cores constructed of prismatic graphite elements. The code accounts for heat generation in the fuel, control rods, and other structures; conduction and radiation across gaps; convection to the coolant; and a variety of boundary conditions. The numerical solution scheme has been optimized for vector computers, making long transient analyses economical. Time integration is either explicit or implicit, which allows the use of the model to accurately calculate both short- or long-term transients with an efficient use of computer time. Both the basic spatial and temporal integration schemes have been benchmarked against analytical solutions

  18. WWER reactor fuel performance, modelling and experimental support. Proceedings

    International Nuclear Information System (INIS)

    Stefanova, S.; Chantoin, P.; Kolev, I.

    1994-01-01

    This publication is a compilation of 36 papers presented at the International Seminar on WWER Reactor Fuel Performance, Modelling and Experimental Support, organised by the Institute for Nuclear Research and Nuclear Energy (BG), in cooperation with the International Atomic Energy Agency. The Seminar was attended by 76 participants from 16 countries, including representatives of all major Russian plants and institutions responsible for WWER reactor fuel manufacturing, design and research. The reports are grouped in four chapters: 1) WWER Fuel Performance and Economics: Status and Improvement Prospects: 2) WWER Fuel Behaviour Modelling and Experimental Support; 3) Licensing of WWER Fuel and Fuel Analysis Codes; 4) Spent Fuel of WWER Plants. The reports from the corresponding four panel discussion sessions are also included. All individual papers are recorded in INIS as separate items

  19. Computer modeling of flow induced in-reactor vibrations

    International Nuclear Information System (INIS)

    Turula, P.; Mulcahy, T.M.

    1977-01-01

    An assessment of the reliability of finite element method computer models, as applied to the computation of flow induced vibration response of components used in nuclear reactors, is presented. The prototype under consideration was the Fast Flux Test Facility reactor being constructed for US-ERDA. Data were available from an extensive test program which used a scale model simulating the hydraulic and structural characteristics of the prototype components, subjected to scaled prototypic flow conditions as well as to laboratory shaker excitations. Corresponding analytical solutions of the component vibration problems were obtained using the NASTRAN computer code. Modal analyses and response analyses were performed. The effect of the surrounding fluid was accounted for. Several possible forcing function definitions were considered. Results indicate that modal computations agree well with experimental data. Response amplitude comparisons are good only under conditions favorable to a clear definition of the structural and hydraulic properties affecting the component motion. 20 refs

  20. Scale modeling flow-induced vibrations of reactor components

    International Nuclear Information System (INIS)

    Mulcahy, T.M.

    1982-06-01

    Similitude relationships currently employed in the design of flow-induced vibration scale-model tests of nuclear reactor components are reviewed. Emphasis is given to understanding the origins of the similitude parameters as a basis for discussion of the inevitable distortions which occur in design verification testing of entire reactor systems and in feature testing of individual component designs for the existence of detrimental flow-induced vibration mechanisms. Distortions of similitude parameters made in current test practice are enumerated and selected example tests are described. Also, limitations in the use of specific distortions in model designs are evaluated based on the current understanding of flow-induced vibration mechanisms and structural response

  1. Platinum-mediated coupling of methane and small nucleophiles (H{sub 2}O, PH{sub 3}, H{sub 2}S, CH{sub 3}NH{sub 2}) as a model for C-N, C-O, C-P, and C-S bond formation in the gas phase

    Energy Technology Data Exchange (ETDEWEB)

    Broenstrup, M.; Schroeder, D.; Schwarz, H. [Technischen Univ. Berlin (Germany). Inst. fuer Organische Chemie

    1999-05-10

    The reactions of Pt{sup +} and PtCH{sub 2}{sup +} with the nucleophiles H{sub 2}O, PH{sub 3}, H{sub 2}S, HCl, CH{sub 3}NH{sub 2}, and CH{sub 3}OH are studied by Fourier transform-ion cyclotron resonance (FT-ICR) mass spectrometry. In the reactions of PtCH{sub 2}{sup +}, carbon-heteroatom bond formation can be accomplished for all substrates except CH{sub 3}OH and HCl. The reaction of PtCH{sub 2}{sup +} with two molecules of water yields Pt(CO)(H{sub 2}O){sup +} and constitutes a gas-phase model for the platinum-mediated generation of water gas according to CH{sub 4} + H{sub 2}O {r_arrow} CO + 3H{sub 2}. In the reactions with PH{sub 3} and H{sub 2}S, carbon-phosphorus and carbon-sulfur bond formation to PtCPH{sup +} and PtCS{sup +} competes with demethanation and dehydrogenation of the substrates to yield PtS{sub n}{sup +} (n = 1--4) and PtP{sub n}H{sub m}{sup +} (n = 1--6; m = 0--3) compounds, respectively. For organic nucleophiles such as CH{sub 3}NH{sub 2} and CH{sub 3}OH, C-N and C-O coupling is much less efficient than platinum-mediated C-H bond activation of the substrates.

  2. Designing visual displays and system models for safe reactor operations

    International Nuclear Information System (INIS)

    Brown-VanHoozer, S.A.

    1995-01-01

    The material presented in this paper is based on two studies involving the design of visual displays and the user's prospective model of a system. The studies involve a methodology known as Neuro-Linguistic Programming and its use in expanding design choices from the operator's perspective image. The contents of this paper focuses on the studies and how they are applicable to the safety of operating reactors

  3. Designing visual displays and system models for safe reactor operations

    Energy Technology Data Exchange (ETDEWEB)

    Brown-VanHoozer, S.A.

    1995-12-31

    The material presented in this paper is based on two studies involving the design of visual displays and the user`s prospective model of a system. The studies involve a methodology known as Neuro-Linguistic Programming and its use in expanding design choices from the operator`s perspective image. The contents of this paper focuses on the studies and how they are applicable to the safety of operating reactors.

  4. Numerical Modelling of Wood Gasification in Thermal Plasma Reactor

    Czech Academy of Sciences Publication Activity Database

    Hirka, Ivan; Živný, Oldřich; Hrabovský, Milan

    2017-01-01

    Roč. 37, č. 4 (2017), s. 947-965 ISSN 0272-4324 Institutional support: RVO:61389021 Keywords : Plasma modelling * CFD * Thermal plasma reactor * Biomass * Gasification * Syngas Subject RIV: BL - Plasma and Gas Discharge Physics OBOR OECD: Fluids and plasma physics (including surface physics) Impact factor: 2.355, year: 2016 https://link.springer.com/article/10.1007/s11090-017-9812-z

  5. Laboratory Experiments and Modeling for Interpreting Field Studies of Secondary Organic Aerosol Formation Using an Oxidation Flow Reactor

    Energy Technology Data Exchange (ETDEWEB)

    Jimenez, Jose-Luis [Univ. of Colorado, Boulder, CO (United States)

    2016-02-01

    This grant was originally funded for deployment of a suite of aerosol instrumentation by our group in collaboration with other research groups and DOE/ARM to the Ganges Valley in India (GVAX) to study aerosols sources and processing. Much of the first year of this grant was focused on preparations for GVAX. That campaign was cancelled due to political reasons and with the consultation with our program manager, the research of this grant was refocused to study the applications of oxidation flow reactors (OFRs) for investigating secondary organic aerosol (SOA) formation and organic aerosol (OA) processing in the field and laboratory through a series of laboratory and modeling studies. We developed a gas-phase photochemical model of an OFR which was used to 1) explore the sensitivities of key output variables (e.g., OH exposure, O3, HO2/OH) to controlling factors (e.g., water vapor, external reactivity, UV irradiation), 2) develop simplified OH exposure estimation equations, 3) investigate under what conditions non-OH chemistry may be important, and 4) help guide design of future experiments to avoid conditions with undesired chemistry for a wide range of conditions applicable to the ambient, laboratory, and source studies. Uncertainties in the model were quantified and modeled OH exposure was compared to tracer decay measurements of OH exposure in the lab and field. Laboratory studies using OFRs were conducted to explore aerosol yields and composition from anthropogenic and biogenic VOC as well as crude oil evaporates. Various aspects of the modeling and laboratory results and tools were applied to interpretation of ambient and source measurements using OFR. Additionally, novel measurement methods were used to study gas/particle partitioning. The research conducted was highly successful and details of the key results are summarized in this report through narrative text, figures, and a complete list of publications acknowledging this grant.

  6. Frequency metrology of a photomixing source for gas phase spectroscopy

    Science.gov (United States)

    Hindle, Francis; Mouret, Gael; Yang, Chun; Cuisset, Arnaud; Bocquet, Robin; Lours, Michel; Rovera, Daniele

    2010-08-01

    The availability of frequency combs has opened new possibilities for the measurement of optical frequencies. Photomixing is an attractive solution for high resolution THz spectroscopy of gases due to the narrow spectral resolution and ability to access the 100 GHz to 3.5 THz range. One limitation of present photomixing spectrometers is the accuracy with which the THz frequency is established. Measurement of the centre frequency gas phase molecular transitions requires an accuracy better than 100 kHz in order to allow spectroscopic constants to be determined. Standard optical techniques like those employed in wavelength meters can only provide accuracies in the order of 50 MHz. We have used a turnkey fibre based frequency comb and a standard photomixing configuration to realize a THz synthesizer with an accuracy of around 50kHz. Two ECDLs used to pump the photomixer are phase locked onto the frequency comb and provide a tuning range of 10 MHz. In order to extend the tuning range an additional phase locked ECLD has been added to obtain a range in excess of 100 MHz. The absorption profiles of many Doppler limited transitions of carbonyl sulphide and formaldehyde have been measured to validate this instrument.

  7. Gas-Phase Thermolysis of a Thioketen-S-Oxide

    DEFF Research Database (Denmark)

    Carlsen, Lars; Egsgaard, Helge; Schaumann, Ernst

    1980-01-01

    The unimolecular gas-phase thermolytic decomposition of 1,1,3,3-tetramethyl-2-thiocarbonylcyclohexane S-oxide (3) has been studied as a function of temperature by a flash vacuum thermolysis (f.v.t.) technique. The products detected are the carbenes (4) and (5), the ketone (6), the keten (7), the ......-thiololactone (11) followed by loss of CO, minor amounts of the ketone (6), formed analogously, and the keten (7), as a result of simple sulphur extrusion.......), the thioketone (8), and the thioketen (9). The product ratio is highly dependent on the thermolysis temperature. The thermolysis of (3) is mechanistically rationalized by assuming the existence of only two concurrent primary processes, which are (a) extrusion of atomic oxygen, leading to the thioketen (9......), and (b) electrocyclic ring closure into the corresponding three-membered oxathiiran (10). The latter is dominant at lower temperatures, whereas higher thermolysis temperatures favour atomic oxygen extrusion. At further elevated temperatures additional concurrent primary reactions, i.e. extrusions of SO...

  8. Experimental Determination of Gas Phase Thermodynamic Properties of Bimolecular Complexes

    Science.gov (United States)

    Hansen, Anne S.; Maroun, Zeina; Mackeprang, Kasper; Kjaergaard, Henrik G.

    2016-06-01

    Accurate determination of the atmospheric abundance of hydrogen bound bimolecular complexes is necessary, as hydrogen bonds are partly responsible for the formation and growth of aerosol particles. The abundance of a complex is related to the Gibbs free energy of complex formation (Δ G), which is often obtained from quantum chemical calculations that rely on calculated values of the enthalpy (Δ H) and entropy (Δ S) of complex formation. However, calculations of Δ H and in particular Δ S are associated with large uncertainties, and accurate experimental values are therefore crucial for theoretical benchmarking studies. Infrared measurements of gas phase hydrogen bound complexes were performed in the 300 to 373 K range, and lead to a purely experimental determination of Δ H using the van't Hoff equation. Equilibrium constants were determined by combining an experimental and calculated OH-stretching intensity, from which values of Δ G and hence Δ S could be determined. Thus we can determine Δ G, Δ H and Δ S for a bimolecular complex. We find that in the 300 to 373 K temperature range the determined Δ H and Δ S values are independent of temperature.

  9. Rotary Bed Reactor for Chemical-Looping Combustion with Carbon Capture. Part 1: Reactor Design and Model Development

    KAUST Repository

    Zhao, Zhenlong

    2013-01-17

    Chemical-looping combustion (CLC) is a novel and promising technology for power generation with inherent CO2 capture. Currently, almost all of the research has been focused on developing CLC-based interconnected fluidized-bed reactors. In this two-part series, a new rotary reactor concept for gas-fueled CLC is proposed and analyzed. In part 1, the detailed configuration of the rotary reactor is described. In the reactor, a solid wheel rotates between the fuel and air streams at the reactor inlet and exit. Two purging sectors are used to avoid the mixing between the fuel stream and the air stream. The rotary wheel consists of a large number of channels with copper oxide coated on the inner surface of the channels. The support material is boron nitride, which has high specific heat and thermal conductivity. Gas flows through the reactor at elevated pressure, and it is heated to a high temperature by fuel combustion. Typical design parameters for a thermal capacity of 1 MW have been proposed, and a simplified model is developed to predict the performances of the reactor. The potential drawbacks of the rotary reactor are also discussed. © 2012 American Chemical Society.

  10. Homolytic iodination and nitration of some benzene derivatives in the gas phase

    International Nuclear Information System (INIS)

    Vonk, W.F.M.

    1980-01-01

    Two gas phase reactions, involving the iodination and nitration of benzene derivatives, are described. The experimental techniques of the apparatus and the methods used are outlined. The kinetic H/D isotope effect in the gas phase nitration of benzene with NO 2 is determined. (C.F.)

  11. Description of the RA-3 research reactor as a model facility

    International Nuclear Information System (INIS)

    Vicens, Hugo E.; Quintana, Jorge A.

    2001-01-01

    The Argentine RA-3 reactor is described as a model facility for the information to be provided to the IAEA in accordance with the requirements of the Model Additional Protocol. RA-3 reactor was designed as a 5 MW swimming pool reactor, moderated and cooled with light water. Its fuel was 90% enriched uranium. The reactor started its operation in 1967, has been modified and improved in many components, including the core, that now is fueled with moderately enriched uranium

  12. DRAGON modelling of the SLOWPOKE-2 reactor at Ecole Polytechnique

    International Nuclear Information System (INIS)

    Marleau, G.; Noceir, S.; Roy, R.; Rozon, D.

    1997-01-01

    Predicting the behaviour of the SLOWPOKE-2 reactor at Ecole Polytechnique de Montreal poses a major challenge from the point of view of transport calculations since it has properties which forbid the use of such simple schemes as those considered for power reactor analysis. For example, the use of a totally reflected 2-D cell containing a single fuel pin with its associated coolant is not good enough to generate the fuel averaged properties required in a full core diffusion calculation. Here we present the DRAGON cell model which was used to generate the fewgroup macroscopic cross sections needed for full core diffusion calculations. We also discuss how DRAGON can be used to evaluate and explain the effect on reactivity of temperature and local voiding perturbations. (author)

  13. Thermal-hydraulic modeling of porous bed reactors

    International Nuclear Information System (INIS)

    Araj, K.J.; Nourbakhsh, H.P.

    1987-01-01

    Optimum design of nuclear reactor core requires an iterative approach between the thermal-hydraulic, neutronic and operational analysis. This paper concentrates on the thermal-hydraulic behavior of a hydrogen cooled, small particle bed reactor (PBR). The PBR core, modeled here, consists of a hexagonal array of fuel elements embedded in a moderator matrix. The fuel elements are annular packed beds of fuel particles held between two porous cylindrical frits. These particles, 500 to 600 μm in diameter, have a uranium carbide core, which is coated by two layers of graphite and an outer coating of zirconium carbide. Coolant flow, radially inward, from the cold frit through the packed bed and hot frit and axially out the channel, formed by the hot frit, to a common plenum. 5 refs., 1 fig., 2 tabs

  14. Degradation of volatile organic compounds in the gas phase by heterogeneous photocatalysis with titanium dioxide/ultraviolet light.

    Science.gov (United States)

    Rochetto, Ursula Luana; Tomaz, Edson

    2015-07-01

    This work presents an overview over heterogeneous photocatalysis performed in gas phase towards the degradation of o-xylene, n-hexane, n-octane, n-decane, methylcyclohexane and 2,2,4-trimethylpentane. The experimental set-up composed by a titanium plug flow reactor vessel contained a quartz tube with a 100 W UV lamp placed at center position from 1.7 cm to the quartz wall. A titanium dioxide film was immobilized on the internal walls of the reactor and used as catalyst. All measurements were taken after reaching steady state condition and evaluated at the inlet and outlet of the system. Conversion rates were studied in a wide range of residence times yielding to a 90% or above conversion as from 20 seconds of residence time. During experiments the temperature of reactor's wall was monitored and remained between 52 and 62 °C. Temperature influence over degradation rates was negligible once a control experiment performed at 15 °C did not modify outgoing results. Humidity effect was also evaluated showing an ideal working range of 10-80% with abrupt conversion decay outside the range. By varying inlet concentration between 60 and 110 ppmv the VOC degradation curves remained unchanged. Loss over catalytic activity was only observed for o-xylene after 30 minutes of reaction, the catalyst was reactivated with a solution of hydrogen peroxide and UV light followed by additional deposition of the catalytic layer. The kinetic study suggests a first order reaction rate. The study of effective and economically viable techniques on the treatment of volatile organic compounds (VOCs) has being highlighted as an important parameter on the environmental research. The heterogeneous photocatalysis in gas phase was proved to be an effective process for the degradation of the nonaromatic VOCs tested, yielding high conversion values for the optimized systems.

  15. Plasma Reactors and Plasma Thrusters Modeling by Ar Complete Global Models

    Directory of Open Access Journals (Sweden)

    Chloe Berenguer

    2012-01-01

    Full Text Available A complete global model for argon was developed and adapted to plasma reactor and plasma thruster modeling. It takes into consideration ground level and excited Ar and Ar+ species and the reactor and thruster form factors. The electronic temperature, the species densities, and the ionization percentage, depending mainly on the pressure and the absorbed power, have been obtained and commented for various physical conditions.

  16. Capability to model reactor regulating system in RFSP

    International Nuclear Information System (INIS)

    Chow, H.C.; Rouben, B.; Younis, M.H.; Jenkins, D.A.; Baudouin, A.; Thompson, P.D.

    1995-01-01

    The Reactor Regulating System package extracted from SMOKIN-G2 was linked within RFSP to the spatial kinetics calculation. The objective is to use this new capability in safety analysis to model the actions of RRS in hypothetical events such as in-core LOCA or moderator drain scenarios. This paper describes the RRS modelling in RFSP and its coupling to the neutronics calculations, verification of the RRS control routine functions, sample applications and comparisons to SMOKIN-G2 results for the same transient simulations. (author). 7 refs., 6 figs

  17. Reactor pressure vessel embrittlement: Insights from neural network modelling

    Science.gov (United States)

    Mathew, J.; Parfitt, D.; Wilford, K.; Riddle, N.; Alamaniotis, M.; Chroneos, A.; Fitzpatrick, M. E.

    2018-04-01

    Irradiation embrittlement of steel pressure vessels is an important consideration for the operation of current and future light water nuclear reactors. In this study we employ an ensemble of artificial neural networks in order to provide predictions of the embrittlement using two literature datasets, one based on US surveillance data and the second from the IVAR experiment. We use these networks to examine trends with input variables and to assess various literature models including compositional effects and the role of flux and temperature. Overall, the networks agree with the existing literature models and we comment on their more general use in predicting irradiation embrittlement.

  18. Hydrocarbon fuels from gas phase decarboxylation of hydrolyzed free fatty acid

    KAUST Repository

    Wang, Weicheng

    2012-01-01

    Gas phase decarboxylation of hydrolyzed free fatty acid (FFA) from canola oil has beeninvestigated in two fix-bed reactors by changing reaction parameters such as temperatures,FFA feed rates, and H 2-to-FFA molar ratios. FFA, which contains mostly C 18 aswell as a few C 16, C 20, C 22, and C 24 FFA, was fed into the boiling zone, evaporated, carriedby hydrogen flow at the rate of 0.5-20 ml/min, and reacted with the 5% Pd/C catalystin the reactor. Reactions were conducted atmospherically at 380-450 °C and the products,qualified and quantified through gas chromatography-flame ionization detector(GC-FID), showed mostly n-heptadecane and a few portion of n-C 15, n-C 19, n-C 21, n-C 23 as well as some cracking species. Results showed that FFA conversion increased withincreasing reaction temperatures but decreased with increasing FFA feed rates and H 2-to-FFA molar ratios. The reaction rates were found to decrease with higher temperatureand increase with higher H 2 flow rates. Highly selective heptadecane was achieved byapplying higher temperatures and higher H 2-to-FFA molar ratios. From the results, ascatalyst loading and FFA feed rate were fixed, an optimal reaction temperature of 415 °C as well as H 2-to-FFA molar ratio of 4.16 were presented. These results provided goodbasis for studying the kinetics of decarboxylation process. © 2012 American Society of Mechanical Engineers.

  19. Gas-phase conformations of 2-methyl-1,3-dithiolane investigated by microwave spectroscopy

    Science.gov (United States)

    Van, Vinh; Stahl, Wolfgang; Schwell, Martin; Nguyen, Ha Vinh Lam

    2018-03-01

    The conformational analysis of 2-methyl-1,3-dithiolane using quantum chemical calculations at some levels of theory yielded only one stable conformer with envelope geometry. However, other levels of theory indicated two envelope conformers. Analysis of the microwave spectrum recorded using two molecular jet Fourier transform microwave spectrometers covering the frequency range from 2 to 40 GHz confirms that only one conformer exists under jet conditions. The experimental spectrum was reproduced using a rigid-rotor model with centrifugal distortion correction within the measurement accuracy of 1.5 kHz, and molecular parameters were determined with very high accuracy. The gas phase structure of the title molecule is compared with the structures of other related molecules studied under the same experimental conditions.

  20. Comparative analysis of intramolecular parameters of nitrocompounds: crystalline and gas phases

    Science.gov (United States)

    Arnautova, Elena A.; Pivina, Tatyana S.; Gladkikh, Olga P.; Vilkov, Lev V.

    1996-01-01

    The results of a study of intramolecular parameters for chemical classes of nitrocompounds in different states of aggregation are collected and analyzed: electron-diffraction experiments and microwave spectroscopy for the gas phase, and X-ray diffraction (from the Cambridge Bank of X-ray and neutron-diffraction data) for molecules in crystals. Systematic analysis of molecular structural parameters for valence bonds and angles of the nitrogroups in these compounds shows these properties to be conserved. This allows us to use the calculated geometrical molecular parameters of nitrocompounds (obtained theoretically by quantum-chemical schemes) when building models of base (rigid) molecules for constructing elementary cells within different structural classes, with the aim of a subsequent computer search for dense packing in the corresponding molecular crystals.

  1. An improved stochastic algorithm for temperature-dependent homogeneous gas phase reactions

    CERN Document Server

    Kraft, M

    2003-01-01

    We propose an improved stochastic algorithm for temperature-dependent homogeneous gas phase reactions. By combining forward and reverse reaction rates, a significant gain in computational efficiency is achieved. Two modifications of modelling the temperature dependence (with and without conservation of enthalpy) are introduced and studied quantitatively. The algorithm is tested for the combustion of n-heptane, which is a reference fuel component for internal combustion engines. The convergence of the algorithm is studied by a series of numerical experiments and the computational cost of the stochastic algorithm is compared with the DAE code DASSL. If less accuracy is needed the stochastic algorithm is faster on short simulation time intervals. The new stochastic algorithm is significantly faster than the original direct simulation algorithm in all cases considered.

  2. Reactor

    International Nuclear Information System (INIS)

    Fujibayashi, Toru.

    1976-01-01

    Object: To provide a boiling water reactor which can enhance a quake resisting strength and flatten power distribution. Structure: At least more than four fuel bundles, in which a plurality of fuel rods are arranged in lattice fashion which upper and lower portions are supported by tie-plates, are bundled and then covered by a square channel box. The control rod is movably arranged within a space formed by adjoining channel boxes. A spacer of trapezoidal section is disposed in the central portion on the side of the channel box over substantially full length in height direction, and a neutron instrumented tube is disposed in the central portion inside the channel box. Thus, where a horizontal load is exerted due to earthquake or the like, the spacers come into contact with each other to support the channel box and prevent it from abnormal vibrations. (Furukawa, Y.)

  3. Reactor

    International Nuclear Information System (INIS)

    Evans, R.M.

    1976-01-01

    Disclosed is a neutronic reactor having a moderator, coolant tubes traversing the moderator from an inlet end to an outlet end, bodies of material fissionable by neutrons of thermal energy disposed within the coolant tubes, and means for circulating water through said coolant tubes characterized by the improved construction wherein the coolant tubes are constructed of aluminum having an outer diameter of 1.729 inches and a wall thickness of 0.059 inch, and the means for circulating a liquid coolant through the tubes includes a source of water at a pressure of approximately 350 pounds per square inch connected to the inlet end of the tubes, and said construction including a pressure reducing orifice disposed at the inlet ends of the tubes reducing the pressure of the water by approximately 150 pounds per square inch. 1 claim, 16 figures

  4. The structures of tellurium(IV) halides in the gas phase and as solvated molecules.

    Science.gov (United States)

    Shlykov, Sergey A; Giricheva, Nina I; Titov, Anton V; Szwak, Małgorzata; Lentz, Dieter; Girichev, Georgiy V

    2010-04-07

    The structures of molecular tellurium tetrafluoride and tellurium tetrachloride were determined by a combination of gas-phase electron diffraction, mass spectrometry and quantum chemical calculations. The combined GED/MS experiments showed no evidence of decomposition of TeF(4) and TeCl(4). No ions of oligomeric (dimeric, trimeric, etc.) or any other composition were found in the mass spectra. The monomeric molecules possess a pseudo trigonal bipyramidal structure (C(2v) symmetry) with the equatorial Te-X distances being shorter than the axial ones. The fluorine atoms are bent away from the lone pair resulting in X(eq)-Te-X(eq) and X(eq)-Te-X(ax) bond angles smaller than 120 and 90 degrees, respectively. The structure of solvates TeF(4) (THF)(2), TeF(4) (dioxane) TeF(4) (DME)(2), TeF(4)(Et(2)O) TeF(4)(toluene), TeCl(4)(CH(3)CN)(2), TeCl(4)(DME)(2) and TeCl(4)(dioxane) were determined by X-ray diffraction. The structures of tellurium tetrafluoride solvates are strongly influenced by the choice of the solvent molecules. Monomeric TeF(4) units were obtained with THF, DME and dioxane whereas fluoride bridged coordination polymers were formed using diethyl ether or toluene. All tellurium tetrachloride solvates studied contain monomeric TeCl(4) units with coordinated solvent molecules. Coordination numbers range from four in the gas phase to eight in the TeF(4) dimethoxyethane solvate. Geometric parameters of the TeX(4) molecules in the crystal, solvates and gas phase were compared. DFT, MP2, CCSD, CCSD(T) methods were applied for calculation of geometric and vibrational characteristics of free TeX(4) molecules (X = F, Cl). The pseudorotation barriers were estimated and an NBO analysis was performed. It was shown that both, GED and theoretical, quantitative results are in agreement with the qualitative results of the VSEPR model.

  5. Nitric oxide gas phase release in human small airway epithelial cells

    Directory of Open Access Journals (Sweden)

    Suresh Vinod

    2009-01-01

    Full Text Available Abstract Background Asthma is a chronic airway inflammatory disease characterized by an imbalance in both Th1 and Th2 cytokines. Exhaled nitric oxide (NO is elevated in asthma, and is a potentially useful non-invasive marker of airway inflammation. However, the origin and underlying mechanisms of intersubject variability of exhaled NO are not yet fully understood. We have previously described NO gas phase release from normal human bronchial epithelial cells (NHBEs, tracheal origin. However, smaller airways are the major site of morbidity in asthma. We hypothesized that IL-13 or cytomix (IL-1β, TNF-α, and IFN-γ stimulation of differentiated small airway epithelial cells (SAECs, generation 10–12 and A549 cells (model cell line of alveolar type II cells in culture would enhance NO gas phase release. Methods Confluent monolayers of SAECs and A549 cells were cultured in Transwell plates and SAECs were allowed to differentiate into ciliated and mucus producing cells at an air-liquid interface. The cells were then stimulated with IL-13 (10 ng/mL or cytomix (10 ng/mL for each cytokine. Gas phase NO release in the headspace air over the cells was measured for 48 hours using a chemiluminescence analyzer. Results In contrast to our previous result in NHBE, baseline NO release from SAECs and A549 is negligible. However, NO release is significantly increased by cytomix (0.51 ± 0.18 and 0.29 ± 0.20 pl.s-1.cm-2, respectively reaching a peak at approximately 10 hours. iNOS protein expression increases in a consistent pattern both temporally and in magnitude. In contrast, IL-13 only modestly increases NO release in SAECs reaching a peak (0.06 ± 0.03 pl.s-1.cm-2 more slowly (30 to 48 hours, and does not alter NO release in A549 cells. Conclusion We conclude that the airway epithelium is a probable source of NO in the exhaled breath, and intersubject variability may be due, in part, to variability in the type (Th1 vs Th2 and location (large vs small airway

  6. Seeds of Life in Space (SOLIS). II. Formamide in protostellar shocks: Evidence for gas-phase formation

    Science.gov (United States)

    Codella, C.; Ceccarelli, C.; Caselli, P.; Balucani, N.; Barone, V.; Fontani, F.; Lefloch, B.; Podio, L.; Viti, S.; Feng, S.; Bachiller, R.; Bianchi, E.; Dulieu, F.; Jiménez-Serra, I.; Holdship, J.; Neri, R.; Pineda, J. E.; Pon, A.; Sims, I.; Spezzano, S.; Vasyunin, A. I.; Alves, F.; Bizzocchi, L.; Bottinelli, S.; Caux, E.; Chacón-Tanarro, A.; Choudhury, R.; Coutens, A.; Favre, C.; Hily-Blant, P.; Kahane, C.; Jaber Al-Edhari, A.; Laas, J.; López-Sepulcre, A.; Ospina, J.; Oya, Y.; Punanova, A.; Puzzarini, C.; Quenard, D.; Rimola, A.; Sakai, N.; Skouteris, D.; Taquet, V.; Testi, L.; Theulé, P.; Ugliengo, P.; Vastel, C.; Vazart, F.; Wiesenfeld, L.; Yamamoto, S.

    2017-09-01

    Context. Modern versions of the Miller-Urey experiment claim that formamide (NH2CHO) could be the starting point for the formation of metabolic and genetic macromolecules. Intriguingly, formamide is indeed observed in regions forming solar-type stars and in external galaxies. Aims: How NH2CHO is formed has been a puzzle for decades: our goal is to contribute to the hotly debated question of whether formamide is mostly formed via gas-phase or grain surface chemistry. Methods: We used the NOrthern Extended Millimeter Array (NOEMA) interferometer to image NH2CHO towards the L1157-B1 blue-shifted shock, a well-known interstellar laboratory, to study how the components of dust mantles and cores released into the gas phase triggers the formation of formamide. Results: We report the first spatially resolved image (size 9″, 2300 AU) of formamide emission in a shocked region around a Sun-like protostar: the line profiles are blueshifted and have a FWHM ≃ 5 km s-1. A column density of NNH2CHO = 8 × 1012 cm-1 and an abundance, with respect to H-nuclei, of 4 × 10-9 are derived. We show a spatial segregation of formamide with respect to other organic species. Our observations, coupled with a chemical modelling analysis, indicate that the formamide observed in L1157-B1 is formed by a gas-phase chemical process and not on grain surfaces as previously suggested. Conclusions: The Seeds of Life in Space (SOLIS) interferometric observations of formamide provide direct evidence that this potentially crucial brick of life is efficiently formed in the gas phase around Sun-like protostars. The reduced datacube is only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/605/L3

  7. The impact of temperature and gas-phase oxygen on kinetics of in situ ammonia removal in bioreactor landfill leachate.

    Science.gov (United States)

    Berge, Nicole D; Reinhart, Debra R; Dietz, John D; Townsend, Tim

    2007-05-01

    Microcosm experiments aimed at defining a rate equation that describes how different environmental conditions (i.e., gas-phase oxygen concentrations, temperature and ammonia concentration) may impact in situ ammonia removal were conducted. Results indicate that ammonia removal can readily occur at various gas-phase oxygen levels (between 0.7% and 100%) and over a range of temperatures (22, 35 and 45 degrees C). Slowest rates occurred with lower gas-phase oxygen concentrations. All rate data, except at 45 degrees C and 5% oxygen, fit well (r2=0.75) to a multiplicative Monod equation with terms describing the impact of oxygen, pH, temperature and ammonia concentration. All ammonia half-saturation values are relatively high when compared to those generally found in wastewater treatment, suggesting that the rate may be affected by the mass transfer of oxygen and/or ammonia. Additionally, as the temperature increases, the ammonia half-saturation value also increases. The multiplicative Monod model developed can be used to aid in designing and operating field-scale studies.

  8. Gas-phase hydration of glyoxylic acid: Kinetics and atmospheric implications.

    Science.gov (United States)

    Liu, Ling; Zhang, Xiuhui; Li, Zesheng; Zhang, Yunhong; Ge, Maofa

    2017-11-01

    Oxocarboxylic acids are one of the most important organic species found in secondary organic aerosols and can be detected in diverse environments. But the hydration of oxocarboxylic acids in the atmosphere has still not been fully understood. Neglecting the hydration of oxocarboxylic acids in atmospheric models may be one of the most important reasons for the significant discrepancies between field measurements and abundance predictions of atmospheric models for oxocarboxylic acids. In the present paper, glyoxylic acid, as the most abundant oxocarboxylic acids in the atmosphere, has been selected as an example to study whether the hydration process can occur in the atmosphere and what the kinetic process of hydration is. The gas-phase hydration of glyoxylic acid to form the corresponding geminal diol and those catalyzed by atmospheric common substances (water, sulfuric acid and ammonia) have been investigated at the CCSD(T)-F12/cc-pVDZ-F12//M06-2X/6-311++G(3df,3pd) level of theory. The contour map of electron density difference of transition states have been further analyzed. It is indicated that these atmospheric common substances can all catalyze on the hydration to some extent and sulfuric acid is the most effective reducing the Gibbs free energy of activation to 9.48 kcal/mol. The effective rate constants combining the overall rate constants and concentrations of the corresponding catalysts have shown that water and sulfuric acid are both important catalysts and the catalysis of sulfuric acid is the most effective for the gas-phase hydration of glyoxylic acid. This catalyzed processes are potentially effective in coastal regions and polluted regions. Copyright © 2017 Elsevier Ltd. All rights reserved.

  9. Gas-Phase Combustion Synthesis of Aluminum Nitride Powder

    Science.gov (United States)

    Axelbaum, R. L.; Lottes, C. R.; Huertas, J. I.; Rosen, L. J.

    1996-01-01

    Due to its combined properties of high electrical resistivity and high thermal conductivity aluminum nitride (AlN) is a highly desirable material for electronics applications. Methods are being sought for synthesis of unagglomerated, nanometer-sized powders of this material, prepared in such a way that they can be consolidated into solid compacts having minimal oxygen content. A procedure for synthesizing these powders through gas-phase combustion is described. This novel approach involves reacting AlCl3, NH3, and Na vapors. Equilibrium thermodynamic calculations show that 100% yields can be obtained for these reactants with the products being AlN, NaCl, and H2. The NaCl by-product is used to coat the AlN particles in situ. The coating allows for control of AlN agglomeration and protects the powders from hydrolysis during post-flame handling. On the basis of thermodynamic and kinetic considerations, two different approaches were employed to produce the powder, in co-flow diffusion flame configurations. In the first approach, the three reactants were supplied in separate streams. In the second, the AlCl3 and NH3 were premixed with HCl and then reacted with Na vapor. X-ray diffraction (XRD) spectra of as-produced powders show only NaCl for the first case and NaCl and AlN for the second. After annealing at 775 C tinder dynamic vacuum, the salt was removed and XRD spectra of powders from both approaches show only AlN. Aluminum metal was also produced in the co-flow flame by reacting AlCl3 with Na. XRD spectra of as-produced powders show the products to be only NaCl and elemental aluminum.

  10. Protein and Peptide Gas-phase Structure Investigation Using Collision Cross Section Measurements and Hydrogen Deuterium Exchange

    Science.gov (United States)

    Khakinejad, Mahdiar

    Protein and peptide gas-phase structure analysis provides the opportunity to study these species outside of their explicit environment where the interaction network with surrounding molecules makes the analysis difficult [1]. Although gas-phase structure analysis offers a unique opportunity to study the intrinsic behavior of these biomolecules [2-4], proteins and peptides exhibit very low vapor pressures [2]. Peptide and protein ions can be rendered in the gas-phase using electrospray ionization (ESI) [5]. There is a growing body of literature that shows proteins and peptides can maintain solution structures during the process of ESI and these structures can persist for a few hundred milliseconds [6-9]. Techniques for monitoring gas-phase protein and peptide ion structures are categorized as physical probes and chemical probes. Collision cross section (CCS) measurement, being a physical probe, is a powerful method to investigate gas-phase structure size [3, 7, 10-15]; however, CCS values alone do not establish a one to one relation with structure(i.e., the CCS value is an orientationally averaged value [15-18]. Here we propose the utility of gas-phase hydrogen deuterium exchange (HDX) as a second criterion of structure elucidation. The proposed approach incudes extensive MD simulations to sample biomolecular ion conformation space with the production of numerous, random in-silico structures. Subsequently a CCS can be calculated for these structures and theoretical CCS values are compared with experimental values to produce a pool of candidate structures. Utilizing a chemical reaction model based on the gas-phase HDX mechanism, the HDX kinetics behavior of these candidate structures are predicted and compared to experimental results to nominate the best in-silico structures which match (chemically and physically) with experimental observations. For the predictive approach to succeed, an extensive technique and method development is essential. To combine CCS

  11. Rupture tests with reactor pressure vessel head models

    International Nuclear Information System (INIS)

    Talja, H.; Keinaenen, H.; Hosio, E.; Pankakoski, P.H.; Rahka, K.

    2003-01-01

    In the LISSAC project (LImit Strains in Severe ACcidents), partly funded by the EC Nuclear Fission and Safety Programme within the 5th Framework programme, an extensive experimental and computational research programme is conducted to study the stress state and size dependence of ultimate failure strains. The results are aimed especially to make the assessment of severe accident cases more realistic. For the experiments in the LISSAC project a block of material of the German Biblis C reactor pressure vessel was available. As part of the project, eight reactor pressure vessel head models from this material (22 NiMoCr 3 7) were tested up to rupture at VTT. The specimens were provided by Forschungszentrum Karlsruhe (FzK). These tests were performed under quasistatic pressure load at room temperature. Two specimens sizes were tested and in half of the tests the specimens contain holes describing the control rod penetrations of an actual reactor pressure vessel head. These specimens were equipped with an aluminium liner. All six tests with the smaller specimen size were conducted successfully. In the test with the large specimen with holes, the behaviour of the aluminium liner material proved to differ from those of the smaller ones. As a consequence the experiment ended at the failure of the liner. The specimen without holes yielded results that were in very good agreement with those from the small specimens. (author)

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

    Directory of Open Access Journals (Sweden)

    A. S. Almeida

    2008-06-01

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

  13. Real-time advanced nuclear reactor core model

    International Nuclear Information System (INIS)

    Koclas, J.; Friedman, F.; Paquette, C.; Vivier, P.

    1990-01-01

    The paper describes a multi-nodal advanced nuclear reactor core model. The model is based on application of modern equivalence theory to the solution of neutron diffusion equation in real time employing the finite differences method. The use of equivalence theory allows the application of the finite differences method to cores divided into hundreds of nodes, as opposed to the much finer divisions (in the order of ten thousands of nodes) where the unmodified method is currently applied. As a result the model can be used for modelling of the core kinetics for real time full scope training simulators. Results of benchmarks, validate the basic assumptions of the model and its applicability to real-time simulation. (orig./HP)

  14. Natural Circulation Phenomena and Modelling for Advanced Water Cooled Reactors

    International Nuclear Information System (INIS)

    2012-03-01

    The role of natural circulation in advanced water cooled reactor design has been extended with the adoption of passive safety systems. Some designs utilize natural circulation to remove core heat during normal operation. Most passive safety systems used in evolutionary and innovative water cooled reactor designs are driven by natural circulation. The use of passive systems based on natural circulation can eliminate the costs associated with the installation, maintenance and operation of active systems that require multiple pumps with independent and redundant electric power supplies. However, considering the weak driving forces of passive systems based on natural circulation, careful design and analysis methods must be employed to ensure that the systems perform their intended functions. Several IAEA Member States with advanced reactor development programmes are actively conducting investigations of natural circulation to support the development of advanced water cooled reactor designs with passive safety systems. To foster international collaboration on the enabling technology of passive systems that utilize natural circulation, in 2004 the IAEA initiated a coordinated research project (CRP) on Natural Circulation Phenomena, Modelling and Reliability of Passive Systems that Utilize Natural Circulation. Three reports were published within the framework of this CRP. The first report (IAEA-TECDOC-1474) contains the material developed for the first IAEA training course on natural circulation in water cooled nuclear power plants. The second report (IAEA-TECDOC-1624) describes passive safety systems in a wide range of advanced water cooled nuclear power plant designs, with the goal of gaining insights into system design, operation and reliability. This third, and last, report summarizes the research studies completed by participating institutes during the CRP period.

  15. Dynamic modelling of nitrous oxide emissions from three Swedish sludge liquor treatment systems

    DEFF Research Database (Denmark)

    Lindblom, E.; Arnell, M.; Flores-Alsina, X.

    2016-01-01

    production by both heterotrophic and autotrophic denitrification. In addition, mass transfer equations are implemented to characterize the dynamics of N2O in the water and the gas phases.The biochemical model is simulated and validated for two hydraulic patterns: (1) a sequencing batch reactor; and, (2...

  16. Gas Phase Thz Spectroscopy of Organosulfide and Organophosphorous Compounds Using a Synchrotron Source

    Science.gov (United States)

    Cuisset, Arnaud; Smirnova, Irina; Bocquet, Robin; Hindle, Francis; Mouret, Gael; Sadovskii, Dmitrii A.; Pirali, Olivier; Roy, Pascale

    2011-06-01

    This study concerns the gas phase rovibrational spectroscopy of organosulfide and organophosphorous which are considered as non toxic model compounds in the analysis of chemical weapon materials, high pathogenic and mutagenic agents, and other environmentally interesting air-borne species. The coupling of the synchrotron radiation with multipass cells and the FTIR spectrometer allowed to obtain very conclusive results in term of sensitivity and resolution and improved the previous results obtained with classical sources. For DMSO, using an optical path of 150 m the spectra have been recorded at the ultimate resolution of 0.001 Cm-1 allowing to fully resolve the rotational structure of the lowest vibrational modes observed in the THz region. In the 290 - 420 Cm-1 region, the rovibrational spectrum of the "perpendicular" and "parallel" vibrational bands associated with, respectively, the asymmetric ν23 and symmetric ν11 bending modes of DMSO have been recorded with a resolution of 1.5× 10-3 Cm-1. The gas phase vibrational spectra of organophosphorous compounds were measured by FTIR spectroscopy using the vapor pressure of the compounds. Except for TBP, the room temperature vapor pressure was sufficient to detect all active vibrational modes from THz to NIR domain. Contrary to DMSO, the rotational patterns of alkyl phosphates and alkyl phosphonates could not be resolved; only a vibrational analysis may be performed. Nevertheless, the spectral fingerprints observed in the THz region allowed a clear discrimination between the molecules and between the different molecular conformations. A. Cuisset, G. Mouret, O. Pirali, P. Roy, F. Cazier, H. Nouali, J. Demaison, J. Phys. Chem. B, 2008, 112:, 12516-12525 A. Cuisset, L. Nanobashvili, I. Smirnova, R. Bocquet, F. Hindle, G. Mouret, O. Pirali, P. Roy and D. A. Sadovskií, Chem. Phys. Lett., 2010, 492: 30-34 I. Smirnova, A. Cuisset, R. Bocquet, F. Hindle, G. Mouret, O. Pirali, P. Roy, J. Phys. Chem. B, 2010, 114: 16936-16947.

  17. Effect of dimethylamine on the gas phase sulfuric acid concentration measured by Chemical Ionization Mass Spectrometry.

    Science.gov (United States)

    Rondo, L; Ehrhart, S; Kürten, A; Adamov, A; Bianchi, F; Breitenlechner, M; Duplissy, J; Franchin, A; Dommen, J; Donahue, N M; Dunne, E M; Flagan, R C; Hakala, J; Hansel, A; Keskinen, H; Kim, J; Jokinen, T; Lehtipalo, K; Leiminger, M; Praplan, A; Riccobono, F; Rissanen, M P; Sarnela, N; Schobesberger, S; Simon, M; Sipilä, M; Smith, J N; Tomé, A; Tröstl, J; Tsagkogeorgas, G; Vaattovaara, P; Winkler, P M; Williamson, C; Wimmer, D; Baltensperger, U; Kirkby, J; Kulmala, M; Petäjä, T; Worsnop, D R; Curtius, J

    2016-03-27

    Sulfuric acid is widely recognized as a very important substance driving atmospheric aerosol nucleation. Based on quantum chemical calculations it has been suggested that the quantitative detection of gas phase sulfuric acid (H 2 SO 4 ) by use of Chemical Ionization Mass Spectrometry (CIMS) could be biased in the presence of gas phase amines such as dimethylamine (DMA). An experiment (CLOUD7 campaign) was set up at the CLOUD (Cosmics Leaving OUtdoor Droplets) chamber to investigate the quantitative detection of H 2 SO 4 in the presence of dimethylamine by CIMS at atmospherically relevant concentrations. For the first time in the CLOUD experiment, the monomer sulfuric acid concentration was measured by a CIMS and by two CI-APi-TOF (Chemical Ionization-Atmospheric Pressure interface-Time Of Flight) mass spectrometers. In addition, neutral sulfuric acid clusters were measured with the CI-APi-TOFs. The CLOUD7 measurements show that in the presence of dimethylamine (sulfuric acid monomer measured by the CIMS represents only a fraction of the total H 2 SO 4 , contained in the monomer and the clusters that is available for particle growth. Although it was found that the addition of dimethylamine dramatically changes the H 2 SO 4 cluster distribution compared to binary (H 2 SO 4 -H 2 O) conditions, the CIMS detection efficiency does not seem to depend substantially on whether an individual H 2 SO 4 monomer is clustered with a DMA molecule. The experimental observations are supported by numerical simulations based on A Self-contained Atmospheric chemistry coDe coupled with a molecular process model (Sulfuric Acid Water NUCleation) operated in the kinetic limit.

  18. Meso-scale modeling of irradiated concrete in test reactor

    Energy Technology Data Exchange (ETDEWEB)

    Giorla, A. [Oak Ridge National Laboratory, One Bethel Valley Road, Oak Ridge, TN 37831 (United States); Vaitová, M. [Czech Technical University, Thakurova 7, 166 29 Praha 6 (Czech Republic); Le Pape, Y., E-mail: lepapeym@ornl.gov [Oak Ridge National Laboratory, One Bethel Valley Road, Oak Ridge, TN 37831 (United States); Štemberk, P. [Czech Technical University, Thakurova 7, 166 29 Praha 6 (Czech Republic)

    2015-12-15

    Highlights: • A meso-scale finite element model for irradiated concrete is developed. • Neutron radiation-induced volumetric expansion is a predominant degradation mode. • Confrontation with expansion and damage obtained from experiments is successful. • Effects of paste shrinkage, creep and ductility are discussed. - Abstract: A numerical model accounting for the effects of neutron irradiation on concrete at the mesoscale is detailed in this paper. Irradiation experiments in test reactor (Elleuch et al., 1972), i.e., in accelerated conditions, are simulated. Concrete is considered as a two-phase material made of elastic inclusions (aggregate) subjected to thermal and irradiation-induced swelling and embedded in a cementitious matrix subjected to shrinkage and thermal expansion. The role of the hardened cement paste in the post-peak regime (brittle-ductile transition with decreasing loading rate), and creep effects are investigated. Radiation-induced volumetric expansion (RIVE) of the aggregate cause the development and propagation of damage around the aggregate which further develops in bridging cracks across the hardened cement paste between the individual aggregate particles. The development of damage is aggravated when shrinkage occurs simultaneously with RIVE during the irradiation experiment. The post-irradiation expansion derived from the simulation is well correlated with the experimental data and, the obtained damage levels are fully consistent with previous estimations based on a micromechanical interpretation of the experimental post-irradiation elastic properties (Le Pape et al., 2015). The proposed modeling opens new perspectives for the interpretation of test reactor experiments in regards to the actual operation of light water reactors.

  19. Control Rod Driveline Reactivity Feedback Model for Liquid Metal Reactors

    International Nuclear Information System (INIS)

    Kwon, Young-Min; Jeong, Hae-Yong; Chang, Won-Pyo; Cho, Chung-Ho; Lee, Yong-Bum

    2008-01-01

    The thermal expansion of the control rod drivelines (CRDL) is one important passive mitigator under all unprotected accident conditions in the metal and oxide cores. When the CRDL are washed by hot sodium in the coolant outlet plenum, the CRDL thermally expands and causes the control rods to be inserted further down into the active core region, providing a negative reactivity feedback. Since the control rods are attached to the top of the vessel head and the core attaches to the bottom of the reactor vessel (RV), the expansion of the vessel wall as it heats will either lower the core or raise the control rods supports. This contrary thermal expansion of the reactor vessel wall pulls the control rods out of the core somewhat, providing a positive reactivity feedback. However this is not a safety factor early in a transient because its time constant is relatively large. The total elongated length is calculated by subtracting the vessel expansion from the CRDL expansion to determine the net control rod expansion into the core. The system-wide safety analysis code SSC-K includes the CRDL/RV reactivity feedback model in which control rod and vessel expansions are calculated using single-nod temperatures for the vessel and CRDL masses. The KALIMER design has the upper internal structures (UIS) in which the CRDLs are positioned outside the structure where they are exposed to the mixed sodium temperature exiting the core. A new method to determine the CRDL expansion is suggested. Two dimensional hot pool thermal hydraulic model (HP2D) originally developed for the analysis of the stratification phenomena in the hot pool is utilized for a detailed heat transfer between the CRDL mass and the hot pool coolant. However, the reactor vessel wall temperature is still calculated by a simple lumped model

  20. Fine numerical modelling of thermohydraulic phenomena in EDF PWR reactors

    International Nuclear Information System (INIS)

    Boulot, F.

    1993-01-01

    Over the last 20 years, EDF has developed a family of 2D and 3D industrial thermohydraulics software to solve problems encountered in existing PWR power plants and to design new reactors for the future. The equations used in the models are the averaged Navier-Stokes and energy equations. A brief description is given of the four main codes developed for single-phase and two-phase water-steam flows, some of which use finite differences or finite volumes methods, while others make use of finite elements methods. An example of application is given for each code. (author). 4 figs., 4 refs

  1. Reactor burning calculations for a model reversed field pattern

    International Nuclear Information System (INIS)

    Yeung, B.C.; Long, J.W.; Newton, A.A.

    1976-01-01

    An outline pinch reactor scheme and a study of electrical engineering problems for cyclic operation has been further developed and a comparison of physics aspects and capital cost made with Tokamak which has many similar features. Since the properties of reversed field pinches (RFP) are now better understood more detailed studies have been made and first results of burn calculations given. Results of the burn calculations are summarised. These are based on a D-T burning model used for Tokamak with changes appropriate for RFP. (U.K.)

  2. Using a modified Marcus model to analyze the Brønsted correlation of gas-phase reactions of the deprotonation of para-substituted toluenes by CH2Cl-, H(O)C-, CH3O-, H(F)N-, NH2C≡C-, and CH3C≡C- anions

    Science.gov (United States)

    Romanskii, I. A.

    2017-10-01

    Ab initio calculations of the energy parameters for a series of gas-phase reactions of the deprotonation of para-substituted toluenes (OH, CH3, H, Cl, NC, CN, and NO2 substituents) by CH2Cl-, H(O)C-, CH3O-, H(F)N-, NH2C≡C-, and CH3C≡C- anions (the conjugated acids are chloromethane (CH3Cl), formaldehyde (H2CO), methanol (CH3OH), fluoroamine (NH2F), aminoacetylene (NH2C≡CH), and methylacetylene (CH3C≡CH), respectively) is performed using a technique of intramolecular reorganization proposed earlier. The equilibrium ( E a eq) and nonequilibrium ( E a neq ) contributions to energy of activation E a are found for distance Q(C…B) = 3.0 Å (where C and B are the central atoms of the acid and base). At this value of Q, the tunneling mechanism of proton transfer predominates. The results from calculations, together with similar data obtained earlier for reactions of the deprotonation of toluenes by CH2CN- anions, are considered from the viewpoint of the harmonic Marcus model. It is found that in the graph Δ E 0 - E a neq (where Δ E 0 is the internal energy of the reaction (for a collision complex)), the points for five reaction series with C-bases fall on the same quadratic (within the -11 to 12 kcal/mol range of Δ E 0) curve; the second curve, which includes points for the series with N- and O-bases (OCH3 - and H(F)N-) is shifted below the first curve by 1.5 kcal/mol. For most reaction series (except the one with the strongest bases, CH2Cl- and H(O)C-), the curvature and slope of graph Δ E 0 - E a neq are in agreement with the theory. The correlations of energies E a neq , E a eq, E a, and Δ E 0 with the energy of reaction Δ E 00 are satisfactorily described by quadratic equations as well. Differences between the structures of bases are reflected most by energy E a eq and the height of the proton tunneling barrier in the activated complex (AC) E b. For the series of reactions of toluene with a set of bases, graphs Δ E 00 - E a eq and Δ E 0 - E b show

  3. Molten Salt Breeder Reactor Analysis Based on Unit Cell Model

    International Nuclear Information System (INIS)

    Jeong, Yongjin; Choi, Sooyoung; Lee, Deokjung

    2014-01-01

    Contemporary computer codes like the MCNP6 or SCALE are only good for solving a fixed solid fuel reactor. However, due to the molten-salt fuel, MSR analysis needs some functions such as online reprocessing and refueling, and circulating fuel. J. J. Power of Oak Ridge National Laboratory (ORNL) suggested in 2013 a method for simulating the Molten Salt Breeder Reactor (MSBR) with SCALE, which does not support continuous material processing. In order to simulate MSR characteristics, the method proposes dividing a depletion time into short time intervals and batchwise reprocessing and refueling at each step. We are applying this method by using the MCNP6 and PYTHON and NEWT-TRITON-PYTHON and PYTHON code systems to MSBR. This paper contains various parameters to analyze the MSBR unit cell model such as the multiplication factor, breeding ratio, change of amount of fuel, amount of fuel feeding, and neutron flux distribution. The result of MCNP6 and NEWT module in SCALE show some difference in depletion analysis, but it still seems that they can be used to analyze MSBR. Using these two computer code system, it is possible to analyze various parameters for the MSBR unit cells such as the multiplication factor, breeding ratio, amount of material, total feeding, and neutron flux distribution. Furthermore, the two code systems will be able to be used for analyzing other MSR model or whole core models of MSR

  4. Thermodynamic-Controlled Gas Phase Process for the Synthesis of Nickel Nanoparticles of Adjustable Size and Morphology

    International Nuclear Information System (INIS)

    Kauffeldt, Elena; Kauffeldt, Thomas

    2006-01-01

    Gas phase processes are a successful route for the synthesis of nano materials. Nickel particles are used in applications ranging from catalysis to nano electronics and energy storage. The application field defines the required particle size, morphology, crystallinity and purity. Nickel tetracarbonyl is the most promising precursor for the synthesis of high purity nickel particles. Due to the toxicity of this precursor and to obtain an optimal process control we developed a two-step flow type process. Nickel carbonyl and nickel particles are synthesized in a sequence of reactions. The particles are formed in a hot wall reactor at temperatures below 400 deg. C in different gas compositions. Varying the process conditions enables the adjustment of the particle size in a range from 3 to 140 nm. The controllable crystalline habits are polycrystalline, single crystals or multiple twinned particles (MTP). Spectroscopic investigations show an excellent purity. We report about the process and first investigations of the properties of the synthesized nickel nanomaterial

  5. Production of vanadium nitride nanopowders from gas-phase VOCl3 by making use of microwave plasma torch

    International Nuclear Information System (INIS)

    Hong, Yong Cheol; Shin, Dong Hun; Uhm, Han Sup

    2007-01-01

    Vanadium nitride (VN) nanopowders were directly prepared via decomposition of gas-phase vanadium oxytrichloride (VOCl 3 ) in N 2 /Ar/H 2 microwave plasma generated at the atmospheric pressure. The dark greenish black powders were deposited on the inner wall of the quartz tube in the microwave plasma torch. The synthesized samples were taken from two regions of the plasma reactor and analyzed by scanning electron microscopy (SEM), energy dispersive X-ray (EDX), X-ray diffraction (XRD) and transmission electron microscope (TEM). All the samples taken from two regions consisted of typical nanoparticles, containing a large amount of VN and a little bit of V 2 O 3 . The TEM images show that the nanoparticles have sphere-shapes and well-defined planes formed by ordered stackings with d-spacings of 0.17 and 0.21 nm

  6. COUNTERCURRENT FLOW LIMITATION EXPERIMENTS AND MODELING FOR IMPROVED REACTOR SAFETY

    International Nuclear Information System (INIS)

    Vierow, Karen

    2008-01-01

    This project is investigating countercurrent flow and 'flooding' phenomena in light water reactor systems to improve reactor safety of current and future reactors. To better understand the occurrence of flooding in the surge line geometry of a PWR, two experimental programs were performed. In the first, a test facility with an acrylic test section provided visual data on flooding for air-water systems in large diameter tubes. This test section also allowed for development of techniques to form an annular liquid film along the inner surface of the 'surge line' and other techniques which would be difficult to verify in an opaque test section. Based on experiences in the air-water testing and the improved understanding of flooding phenomena, two series of tests were conducted in a large-diameter, stainless steel test section. Air-water test results and steam-water test results were directly compared to note the effect of condensation. Results indicate that, as for smaller diameter tubes, the flooding phenomena is predominantly driven by the hydrodynamics. Tests with the test sections inclined were attempted but the annular film was easily disrupted. A theoretical model for steam venting from inclined tubes is proposed herein and validated against air-water data. Empirical correlations were proposed for air-water and steam-water data. Methods for developing analytical models of the air-water and steam-water systems are discussed, as is the applicability of the current data to the surge line conditions. This report documents the project results from July 1, 2005 through June 30, 2008

  7. COUNTERCURRENT FLOW LIMITATION EXPERIMENTS AND MODELING FOR IMPROVED REACTOR SAFETY

    Energy Technology Data Exchange (ETDEWEB)

    Vierow, Karen

    2008-09-26

    This project is investigating countercurrent flow and “flooding” phenomena in light water reactor systems to improve reactor safety of current and future reactors. To better understand the occurrence of flooding in the surge line geometry of a PWR, two experimental programs were performed. In the first, a test facility with an acrylic test section provided visual data on flooding for air-water systems in large diameter tubes. This test section also allowed for development of techniques to form an annular liquid film along the inner surface of the “surge line” and other techniques which would be difficult to verify in an opaque test section. Based on experiences in the air-water testing and the improved understanding of flooding phenomena, two series of tests were conducted in a large-diameter, stainless steel test section. Air-water test results and steam-water test results were directly compared to note the effect of condensation. Results indicate that, as for smaller diameter tubes, the flooding phenomena is predominantly driven by the hydrodynamics. Tests with the test sections inclined were attempted but the annular film was easily disrupted. A theoretical model for steam venting from inclined tubes is proposed herein and validated against air-water data. Empirical correlations were proposed for air-water and steam-water data. Methods for developing analytical models of the air-water and steam-water systems are discussed, as is the applicability of the current data to the surge line conditions. This report documents the project results from July 1, 2005 through June 30, 2008.

  8. SLOWKIN: a simplified model for the simulation of reactor transients in SLOWPOKE-2

    International Nuclear Information System (INIS)

    Rozon, D.; Kavih, S.

    1997-01-01

    This paper will describe the model used to analyse reactor transients in the SLOWPOKE-2 reactor at Polytechnique. The model is intended to simulate reactor transients which will be induced by control rod displacements during commissioning of the new LEU core to be installed in the SLOWPOKE-2 reactor in 1997, in replacement of the original HEU core. A simplified treatment is justified since our objective is mainly to provide a physical interpretation for any difference observed in the transient behaviour of the new core, as opposed to the current HEU core. The SLOWKIN model used point kinetics to predict neutron power with time. The reactor physics codes DRAGON/DONJON were used to provide some reactor physics insight on the strong neutronic/thermalhydraulic coupling in the reactor and to generate the necessary reactivity coefficients to be used in SLOWKIN. (DM)

  9. Neutronic calculations of hexagonal lattice nuclear reactors: Modelling of the CAREM-25 reactor

    International Nuclear Information System (INIS)

    Pacio, Julio Cesar

    2008-01-01

    This work was carried out in the frame of the Cnea CAREM-25 project (Central Argentina de Elementos Modulares).This project involves the development and construction of an argentinian design nuclear reactor for producing electricity. It's a PWR type (light water moderated and enriched U02 fueled) integrated reactor in an hexagonal lattice.The total power of this prototype is 100 MW thermal. In this frame, the main objective of this work is to consolidate and validate a neutronic line of calculus which can be applied to the CAREM-25 core.At a first analysis at cell level, the different fuel elements were modeled with the Dragon code, obtaining homogenised and condensed cross sections.Then a core level analysis with the Puma code was performed at full power condition and room temperature. A comparison of the obtained results is needed.For this reason, a Monte Carlo analysis (at room temperature) was performed.Also a validation of the Dragon code was carried out on the base of experimental data of WWER type lattices (similars to CAREM).The confidence on the results is then granted and their uncertainties were quantified.The Dragon-Puma line of calculus is then established and the main objective of this work is achieved. A full neutronic analysis should be followed by thermohydraulics calculations in an iterative procedure, and it would be the objective of future works.Finally, a burnup analysis was performed, at cell and core level.The design condition for extraction burnup and fuel cycle duration were verified. [es

  10. Two-stage coal liquefaction without gas-phase hydrogen

    Science.gov (United States)

    Stephens, H.P.

    1986-06-05

    A process is provided for the production of a hydrogen-donor solvent useful in the liquefaction of coal, wherein the water-gas shift reaction is used to produce hydrogen while simultaneously hydrogenating a donor solvent. A process for the liquefaction of coal using said solvent is also provided. The process enables avoiding the use of a separate water-gas shift reactor as well as high pressure equipment for liquefaction. 3 tabs.

  11. Mathematical modelling of a continuous biomass torrefaction reactor: TORSPYDTM column

    International Nuclear Information System (INIS)

    Ratte, J.; Fardet, E.; Mateos, D.; Hery, J.-S.

    2011-01-01

    Torrefaction is a soft thermal process usually applied to cocoa or coffee beans to obtain the Maillard reaction to produce aromatics and enhance the flavour. In the case of biomass the main interest of torrefaction it is to break the fibers. To do so, Thermya company has developed and patented a biomass torrefaction/depolymerisation process called TORSPYD TM . It is a homogeneous 'soft' thermal process that takes place in an inert atmosphere. The process progressively eliminates the biomass water content transforms a portion of the biomass organic matter and breaks the biomass structure by depolymerisation of the fibers. This produces a high performance solid fuel, called Biocoal, which offers a range of benefits over and above that of normal biomass fuel. To develop such a process, this company has developed two main tools: - a continuous torrefaction laboratory pilot with a capacity to produce 3 - 8 kg/h of torrefied biomass; - a mathematical model dedicated to the design and optimisation of the TORSPYD reactor. The mathematical model is able to describe the chemical and physical processes that take place in the torrefaction column at two different scales, namely: the particle, and the surrounding gas. The model enables the gas temperature profiles inside the column to be predicted, and the results of the model are then validated through experiment in the laboratory pilot. The model also allows us to estimate the thermal power necessary to torrefy any type of biomass for a given moisture content. -- Highlights: → We model a patented torrefaction/depolymerisation biomass process: TORPSPYD. → We compare simulated results to experimental data obtained from our torrefaction pilot plant. → We describe phenomenon that occurs in our torrefaction reactor and discuss about the influence of moisture of the input biomass.

  12. Robust nonlinear control of nuclear reactors under model uncertainty

    International Nuclear Information System (INIS)

    Park, Moon Ghu

    1993-02-01

    A nonlinear model-based control method is developed for the robust control of a nuclear reactor. The nonlinear plant model is used to design a unique control law which covers a wide operating range. The robustness is a crucial factor for the fully automatic control of reactor power due to time-varying, uncertain parameters, and state estimation error, or unmodeled dynamics. A variable structure control (VSC) method is introduced which consists of an adaptive performance specification (fime control) after the tracking error reaches the narrow boundary-layer by a time-optimal control (coarse control). Variable structure control is a powerful method for nonlinear system controller design which has inherent robustness to parameter variations or external disturbances using the known uncertainty bounds, and it requires very low computational efforts. In spite of its desirable properties, conventional VSC presents several important drawbacks that limit its practical applicability. One of the most undesirable phenomena is chattering, which implies extremely high control activity and may excite high-frequency unmodeled dynamics. This problem is due to the neglected actuator time-delay or sampling effects. The problem was partially remedied by replacing chattering control by a smooth control inter-polation in a boundary layer neighnboring a time-varying sliding surface. But, for the nuclear reactor systems which has very fast dynamic response, the sampling effect may destroy the narrow boundary layer when a large uncertainty bound is used. Due to the very short neutron life time, large uncertainty bound leads to the high gain in feedback control. To resolve this problem, a derivative feedback is introduced that gives excellent performance by reducing the uncertainty bound. The stability of tracking error dynamics is guaranteed by the second method of Lyapunov using the two-level uncertainty bounds that are obtained from the knowledge of uncertainty bound and the estimated

  13. Predictive Modeling in Plasma Reactor and Process Design

    Science.gov (United States)

    Hash, D. B.; Bose, D.; Govindan, T. R.; Meyyappan, M.; Arnold, James O. (Technical Monitor)

    1997-01-01

    Research continues toward the improvement and increased understanding of high-density plasma tools. Such reactor systems are lauded for their independent control of ion flux and energy enabling high etch rates with low ion damage and for their improved ion velocity anisotropy resulting from thin collisionless sheaths and low neutral pressures. Still, with the transition to 300 mm processing, achieving etch uniformity and high etch rates concurrently may be a formidable task for such large diameter wafers for which computational modeling can play an important role in successful reactor and process design. The inductively coupled plasma (ICP) reactor is the focus of the present investigation. The present work attempts to understand the fundamental physical phenomena of such systems through computational modeling. Simulations will be presented using both computational fluid dynamics (CFD) techniques and the direct simulation Monte Carlo (DSMC) method for argon and chlorine discharges. ICP reactors generally operate at pressures on the order of 1 to 10 mTorr. At such low pressures, rarefaction can be significant to the degree that the constitutive relations used in typical CFD techniques become invalid and a particle simulation must be employed. This work will assess the extent to which CFD can be applied and evaluate the degree to which accuracy is lost in prediction of the phenomenon of interest; i.e., etch rate. If the CFD approach is found reasonably accurate and bench-marked with DSMC and experimental results, it has the potential to serve as a design tool due to the rapid time relative to DSMC. The continuum CFD simulation solves the governing equations for plasma flow using a finite difference technique with an implicit Gauss-Seidel Line Relaxation method for time marching toward a converged solution. The equation set consists of mass conservation for each species, separate energy equations for the electrons and heavy species, and momentum equations for the gas

  14. Thermal-Hydraulics analysis of pressurized water reactor core by using single heated channel model

    Directory of Open Access Journals (Sweden)

    Reza Akbari

    2017-08-01

    Full Text Available Thermal hydraulics of nuclear reactor as a basis of reactor safety has a very important role in reactor design and control. The thermal-hydraulic analysis provides input data to the reactor-physics analysis, whereas the latter gives information about the distribution of heat sources, which is needed to perform the thermal-hydraulic analysis. In this study single heated channel model as a very fast model for predicting thermal hydraulics behavior of pressurized water reactor core has been developed. For verifying the results of this model, we used RELAP5 code as US nuclear regulatory approved thermal hydraulics code. The results of developed single heated channel model have been checked with RELAP5 results for WWER-1000. This comparison shows the capability of single heated channel model for predicting thermal hydraulics behavior of reactor core.

  15. Deterministic Modeling of the High Temperature Test Reactor

    Energy Technology Data Exchange (ETDEWEB)

    Ortensi, J.; Cogliati, J. J.; Pope, M. A.; Ferrer, R. M.; Ougouag, A. M.

    2010-06-01

    Idaho National Laboratory (INL) is tasked with the development of reactor physics analysis capability of the Next Generation Nuclear Power (NGNP) project. In order to examine INL’s current prismatic reactor deterministic analysis tools, the project is conducting a benchmark exercise based on modeling the High Temperature Test Reactor (HTTR). This exercise entails the development of a model for the initial criticality, a 19 column thin annular core, and the fully loaded core critical condition with 30 columns. Special emphasis is devoted to the annular core modeling, which shares more characteristics with the NGNP base design. The DRAGON code is used in this study because it offers significant ease and versatility in modeling prismatic designs. Despite some geometric limitations, the code performs quite well compared to other lattice physics codes. DRAGON can generate transport solutions via collision probability (CP), method of characteristics (MOC), and discrete ordinates (Sn). A fine group cross section library based on the SHEM 281 energy structure is used in the DRAGON calculations. HEXPEDITE is the hexagonal z full core solver used in this study and is based on the Green’s Function solution of the transverse integrated equations. In addition, two Monte Carlo (MC) based codes, MCNP5 and PSG2/SERPENT, provide benchmarking capability for the DRAGON and the nodal diffusion solver codes. The results from this study show a consistent bias of 2–3% for the core multiplication factor. This systematic error has also been observed in other HTTR benchmark efforts and is well documented in the literature. The ENDF/B VII graphite and U235 cross sections appear to be the main source of the error. The isothermal temperature coefficients calculated with the fully loaded core configuration agree well with other benchmark participants but are 40% higher than the experimental values. This discrepancy with the measurement stems from the fact that during the experiments the

  16. Selective catalytic reduction of NO in a reverse-flow reactor: Modelling and experimental validation

    International Nuclear Information System (INIS)

    Muñoz, Emilio; Marín, Pablo; Díez, Fernando V.; Ordóñez, Salvador

    2015-01-01

    Highlights: • Reverse-flow reactors easily overcome feed concentration disturbances. • Central feeding improves ammonia adsorption in reverse-flow reactors. • Dynamic heterogeneous model validated with bench-scale experiments. • Optimum reverse-flow reactor design improves efficiency and reduces reactor size. - Abstract: The abatement of nitrogen oxides produced in combustion processes and in the chemical industry requires efficient and reliable technologies capable of fulfilling strict environmental regulations. Selective catalytic reduction (SCR) with ammonia in fixed-bed (monolithic) reactors has stood out among other techniques in the last decades. In this work, the use of reverse-flow reactors, operated under the forced un-steady state generated by the periodic reversal of the flow direction, is studied for improving the SCR performance. This reactor can take advantage of ammonia adsorption in the catalyst to enhance concentration profiles in the reactor, increasing reaction rate, efficiency and reducing the emission of un-reacted ammonia. The process has been studied experimentally in a bench-scale device using a commercial monolithic catalyst. The optimum operating conditions, best ammonia feed configuration (side or central) and capacity of the reactor to deal with feed concentration disturbances is analysed. The experiments have also been used for validating a mathematical model of the reactor based on mass conservation equations, and the model has been used to design a full-size reverse-flow reactor able of operating at industrial conditions

  17. Fluorescence resonance energy transfer of gas-phase ions under ultra high vacuum and ambient conditions.

    Science.gov (United States)

    Frankevich, Vladimir; Chagovets, Vitaliy; Widjaja, Fanny; Barylyuk, Konstantin; Yang, Zhiyi; Zenobi, Renato

    2014-05-21

    We report evidence for fluorescence resonance energy transfer (FRET) of gas-phase ions under ultra high vacuum conditions (10(-9) mbar) inside a mass spectrometer as well as under ambient conditions inside an electrospray plume. Two different FRET pairs based on carboxyrhodamine 6G (donor) and ATTO590 or Bodipy TR (acceptor) dyes were examined and their gas-phase optical properties were studied. Our measurements indicate a different behavior for the two FRET pairs, which can be attributed to their different conformations in the gas phase. Upon desolvation via electrospray ionization, one of the FRET pairs undergoes a conformational change that leads to disappearance of FRET. This study shows the promise of FRET to obtain a direct correlation between solution and gas-phase structures.

  18. Mononuclear metavanadate catalyses gas phase oxidation of methanol to formaldehyde employing dioxygen as the terminal oxidant.

    Science.gov (United States)

    Waters, Tom; Khairallah, George N; Wimala, Samantha A S Y; Ang, Yien C; O'Hair, Richard A J; Wedd, Anthony G

    2006-11-21

    Multistage mass spectrometry experiments reveal a sequence of gas phase reactions for the oxidation of methanol to formaldehyde with a mononuclear oxo vanadate anion as the catalyst and dioxygen as the terminal oxidant.

  19. Gas-phase water-mediated equilibrium between methylglyoxal and its geminal diol

    Science.gov (United States)

    Axson, Jessica L.; Takahashi, Kaito; De Haan, David O.; Vaida, Veronica

    2010-01-01

    In aqueous solution, aldehydes, and to a lesser extent ketones, hydrate to form geminal diols. We investigate the hydration of methylglyoxal (MG) in the gas phase, a process not previously considered to occur in water-restricted environments. In this study, we spectroscopically identified methylglyoxal diol (MGD) and obtained the gas-phase partial pressures of MG and MGD. These results, in conjunction with the relative humidity, were used to obtain the equilibrium constant, KP, for the water-mediated hydration of MG in the gas phase. The Gibbs free energy for this process, ΔG°, obtained as a result, suggests a larger than expected gas-phase diol concentration. This may have significant implications for understanding the role of organics in atmospheric chemistry. PMID:20142510

  20. BR2 reactor core steady state transient modeling

    International Nuclear Information System (INIS)

    Makarenko, A.; Petrova, T.

    2000-01-01

    A coupled neutronics/hydraulics/heat-conduction model of the BR2 reactor core is under development at SCK-CEN. The neutron transport phenomenon has been implemented as steady state and time dependent nodal diffusion. The non-linear heat conduction equation in-side fuel elements is solved with a time dependent finite element method. To allow coupling between functional modules and to simulate subcooled regimes, a simple single-phase hydraulics has been introduced, while the two-phase hydraulics is under development. Multiple tests, general benchmark cases as well as calculation/experiment comparisons demonstrated a good accuracy of both neutronic and thermal hydraulic models, numerical reliability and full code portability. A refinement methodology has been developed and tested for better neutronic representation in hexagonal geometry. Much effort is still needed to complete the development of an extended cross section library with kinetic data and two-phase flow representation. (author)

  1. Dispersed plug flow model for upflow anaerobic sludge bed reactors with focus on granular sludge dynamics

    NARCIS (Netherlands)

    Kalyuzhnyi, S.V.; Fedorovich, V.V.; Lens, P.N.L.

    2006-01-01

    A new approach to model upflow anaerobic sludge bed (UASB)-reactors, referred to as a one-dimensional dispersed plug flow model, was developed. This model focusses on the granular sludge dynamics along the reactor height, based on the balance between dispersion, sedimentation and convection using

  2. Prestressed concrete reactor vessel thermal cylinder model study

    International Nuclear Information System (INIS)

    Callahan, J.P.; Canonico, D.A.; Richardson, M.; Corum, J.M.; Dodge, W.G.; Robinson, G.C.; Whitman, G.D.

    1977-01-01

    The thermal cylinder experiment was designed both to provide information for evaluating the capability of analytical methods to predict the time-dependent stress-strain behavior of a 1 / 6 -scale model of the barrel section of a single-cavity prestressed concrete reactor vessel and to demonstrate the structural behavior under design and off-design thermal conditions. The model was a thick-walled cylinder having a height of 1.22 m, a thickness of 0.46 m, and an outer diameter of 2.06 m. It was prestressed both axially and circumferentially and subjected to 4.83 MPa internal pressure together with a thermal crossfall imposed by heating the inner surface to 338.8 K and cooling the outer surface to 297.1 K. The initial 460 days of testing were divided into time periods that simulated prestressing, heatup, reactor operation, and shutdown. At the conclusion of the simulated operating period, the model was repressurized and subjected to localized heating at 505.4 K for 84 days to produce an off-design hot-spot condition. Comparisons of experimental data with calculated values obtained using the SAFE-CRACK finite-element computer program showed that the program was capable of predicting time-dependent behavior in a vessel subjected to normal operating conditions, but that it was unable to accurately predict the behavior during off-design hot-spot heating. Readings made using a neutron and gamma-ray backscattering moisture probe showed little, if any, migration of moisture in the concrete cross section. Destructive examination indicated that the model maintained its basic structural integrity during localized hot-spot heating

  3. Parametric Thermal Models of the Transient Reactor Test Facility (TREAT)

    Energy Technology Data Exchange (ETDEWEB)

    Bradley K. Heath

    2014-03-01

    This work supports the restart of transient testing in the United States using the Department of Energy’s Transient Reactor Test Facility at the Idaho National Laboratory. It also supports the Global Threat Reduction Initiative by reducing proliferation risk of high enriched uranium fuel. The work involves the creation of a nuclear fuel assembly model using the fuel performance code known as BISON. The model simulates the thermal behavior of a nuclear fuel assembly during steady state and transient operational modes. Additional models of the same geometry but differing material properties are created to perform parametric studies. The results show that fuel and cladding thermal conductivity have the greatest effect on fuel temperature under the steady state operational mode. Fuel density and fuel specific heat have the greatest effect for transient operational model. When considering a new fuel type it is recommended to use materials that decrease the specific heat of the fuel and the thermal conductivity of the fuel’s cladding in order to deal with higher density fuels that accompany the LEU conversion process. Data on the latest operating conditions of TREAT need to be attained in order to validate BISON’s results. BISON’s models for TREAT (material models, boundary convection models) are modest and need additional work to ensure accuracy and confidence in results.

  4. Titania Nanotubes Grown on Carbon Fibers for Photocatalytic Decomposition of Gas-Phase Aromatic Pollutants

    Directory of Open Access Journals (Sweden)

    Wan-Kuen Jo

    2014-03-01

    Full Text Available This study aimed to prepare titania (TiO2 nanotube (TNT arrays grown on un-activated carbon fibers (UCFs, with the application of different TiO2 loadings based on the coating-hydrothermal process, and to evaluate their photocatalytic activity for the degradation of sub-ppm levels of aromatic pollutants (benzene, toluene, ethyl benzene, and o-xylene (BTEX using a plug-flow photocatalytic reactor. The characteristics of the prepared photocatalysts were determined by scanning electron microscopy (SEM, energy-dispersive X-ray (EDX, transmission electron microscopy (TEM, UV-visible absorption spectroscopy (UV-Vis and X-ray diffraction (XRD analyses. Spectral analysis showed that the prepared photocatalysts were closely associated with the characteristics of one-dimensional nanostructured TiO2 nanotubes for TNTUCFs and spherical shapes for TiO2-coated UCF (TUCF. The photocatalytic activities of BTEX obtained from TNTUCFs were higher than those obtained from a reference photocatalyst, TUCF. Specifically, the average degradation efficiencies of BTEX observed for TNTUCF-10 were 81%, 97%, 99%, and 99%, respectively, while those observed for TUCF were 14%, 42%, 52%, and 79%, respectively. Moreover, the photocatalytic activities obtained for TNTUCFs suggested that the degradation efficiencies of BTEX varied with changes in TiO2 loadings, allowing for the optimization of TiO2 loading. Another important finding was that input concentrations and air flow rates could be important parameters for the treatment of BTEX, which should be considered for the optimization of TNTUCFs application. Taken together, TNTUCFs can be applied to effectively degrade sub-ppm levels of gas-phase aromatic pollutants through the optimization of operational conditions.

  5. An earthquake transient method for pebble-bed reactors and a fuel temperature model for TRISO fueled reactors

    Science.gov (United States)

    Ortensi, Javier

    This investigation is divided into two general topics: (1) a new method for analyzing the safe shutdown earthquake event in a pebble bed reactor core, and (2) the development of an explicit tristructural-isotropic fuel model for high temperature reactors. The safe shutdown earthquake event is one of the design basis accidents for the pebble bed reactor. The new method captures the dynamic geometric compaction of the pebble bed core. The neutronic and thermal-fluids grids are dynamically re-meshed to simulate the re-arrangement of the pebbles in the reactor during the earthquake. Results are shown for the PBMR-400 assuming it is subjected to the Idaho National Laboratory's design basis earthquake. The study concludes that the PBMR-400 can safely withstand the reactivity insertions induced by the slumping of the core and the resulting relative withdrawal of the control rods. This characteristic stems from the large negative Doppler feedback of the fuel. This Doppler feedback mechanism is a major contributor to the passive safety of gas-cooled, graphite-moderated, high-temperature reactors that use fuel based on TRISO particles. The correct prediction of the magnitude and time-dependence of this feedback effect is essential to the conduct of safety analyses for these reactors. An explicit TRISO fuel temperature model named THETRIS has been developed in this work and incorporated in the CYNOD-THERMIX-KONVEK suite of coupled codes. The new model yields similar results to those obtained with more complex methods, requiring multi-TRISO calculations within one control volume. The performance of the code during fast and moderately-slow transients is verified. These analyses show how explicit TRISO models improve the predictions of the fuel temperature, and consequently, of the power escalation. In addition, a brief study of the potential effects on the transient behavior of high-temperature reactors due to the presence of a gap inside the TRISO particles is included

  6. Gas phase ion/molecule reactions as studied by Fourier Transform Ion Cyclotron Resonance mass spectrometry

    International Nuclear Information System (INIS)

    Joergensen, S.I.

    1985-01-01

    The subject of this thesis is gas phase ion/molecule reactions as studied by Fourier Transform Ion Cyclotron Resonance (FT-ICR) mass spectrometry (chapter 2 contains a short description of this method). Three chapters are mainly concerned with mechanistic aspects of gas phase ion/molecule reactions. An equally important aspect of the thesis is the stability and reactivity of α-thio carbanions, dipole stabilized carbanions and homoenolate anions, dealt with in the other four chapters. (Auth.)

  7. Defect formation in fluoropolymer films at their condensation from a gas phase

    Science.gov (United States)

    Luchnikov, P. A.

    2018-01-01

    The questions of radiation defects, factors of influence of electronic high-frequency discharge plasma components on the molecular structure and properties of the fluoropolymer vacuum films synthesized on a substrate from a gas phase are considered. It is established that at sedimentation of fluoropolymer coverings from a gas phase in high-frequency discharge plasma in films there are radiation defects in molecular and supramolecular structure because of the influence of active plasma components which significantly influence their main properties.

  8. The chemical energy unit partial oxidation reactor operation simulation modeling

    Science.gov (United States)

    Mrakin, A. N.; Selivanov, A. A.; Batrakov, P. A.; Sotnikov, D. G.

    2018-01-01

    The chemical energy unit scheme for synthesis gas, electric and heat energy production which is possible to be used both for the chemical industry on-site facilities and under field conditions is represented in the paper. The partial oxidation reactor gasification process mathematical model is described and reaction products composition and temperature determining algorithm flow diagram is shown. The developed software product verification showed good convergence of the experimental values and calculations according to the other programmes: the temperature determining relative discrepancy amounted from 4 to 5 %, while the absolute composition discrepancy ranged from 1 to 3%. The synthesis gas composition was found out practically not to depend on the supplied into the partial oxidation reactor (POR) water vapour enthalpy and compressor air pressure increase ratio. Moreover, air consumption coefficient α increase from 0.7 to 0.9 was found out to decrease synthesis gas target components (carbon and hydrogen oxides) specific yield by nearly 2 times and synthesis gas target components required ratio was revealed to be seen in the water vapour specific consumption area (from 5 to 6 kg/kg of fuel).

  9. Thermal-hydraulic modeling of porous bed reactors

    International Nuclear Information System (INIS)

    Araj, K.J.; Nourbakhsh, H.P.

    1987-01-01

    Optimum design of nuclear reactor cores requires an iterative approach between the thermal-hydraulic, neutronic, and operational analysis. This paper will concentrate on the thermal-hydraulic behavior of a hydrogen-cooled small particle bed reactor (PBR). The PBR core modeled here consists of a hexagonal array of fuel elements embedded in a moderator matrix. The fuel elements are annular packed beds of fuel particles held between two porous cylindrical frits. These particles, 500 to 600 μm in diameter, have a uranium carbide core, which is coated by two layers of graphite and an outer coating of zirconium carbide. Coolant flows, radially inward, from the cold frit through the packed bed and hot frit and axially out the channel, formed by the hot frit to a common plenum. A fast running one-dimensional lumped-parameter steady-state code (FTHP) was developed to evaluate the effects of design changes in fuel assembly and power distribution. Another objective for the code was to investigate various methods of coolant control to minimize hot channel effects and maximize outlet temperatures

  10. Modeling of thermophoretic deposition of aerosols in nuclear reactor containments

    International Nuclear Information System (INIS)

    Fernandes, A.; Loyalka, S.K.

    1996-01-01

    Aerosol released in postulated or real nuclear reactor accidents can deposit on containment surfaces via motion induced by temperature gradients in addition to the motion due to diffusion and gravity. The deposition due to temperature gradients is known as thermophoretic deposition, and it is currently modeled in codes such as CONTAIN in direct analogy with heat transfer, but there have been questions about such analogies. This paper focuses on a numerical solution of the particle continuity equation in laminar flow condition characteristics of natural convection. First, the thermophoretic deposition rate is calculated as a function of the Prandtl and Schmidt numbers, the thermophoretic coefficient K, and the temperature difference between the atmosphere and the wall. Then, the cases of diffusion alone and a boundary-layer approximation (due to Batchelor and Shen) to the full continuity equation are considered. It is noted that an analogy with heat transfer does not hold, but for the circumstances considered in this paper, the deposition rates from the diffusion solution and the boundary-layer approximation can be added to provide reasonably good agreement (maximum deviation 30%) with the full solution of the particle continuity equation. Finally, correlations useful for implementation in the reactor source term codes are provided

  11. Validating the Serpent Model of FiR 1 Triga Mk-II Reactor by Means of Reactor Dosimetry

    Science.gov (United States)

    Viitanen, Tuomas; Leppänen, Jaakko

    2016-02-01

    A model of the FiR 1 Triga Mk-II reactor has been previously generated for the Serpent Monte Carlo reactor physics and burnup calculation code. In the current article, this model is validated by comparing the predicted reaction rates of nickel and manganese at 9 different positions in the reactor to measurements. In addition, track-length estimators are implemented in Serpent 2.1.18 to increase its performance in dosimetry calculations. The usage of the track-length estimators is found to decrease the reaction rate calculation times by a factor of 7-8 compared to the standard estimator type in Serpent, the collision estimators. The differences in the reaction rates between the calculation and the measurement are below 20%.

  12. Analysis of barium hydroxide and calcium hydroxide slurry carbonation reactors

    International Nuclear Information System (INIS)

    Patch, K.D.; Hart, R.P.; Schumacher, W.A.

    1980-05-01

    The removal of CO 2 from air was investigated by using a continuous-agitated-slurry carbonation reactor containing either barium hydroxide [Ba(OH) 2 ] or calcium hydroxide [Ca(OH) 2 ]. Such a process would be applied to scrub 14 CO 2 from stack gases at nuclear-fuel reprocessing plants. Decontamination factors were characterized for reactor conditions which could alter hydrodynamic behavior. An attempt was made to characterize reactor performance with models assuming both plug flow and various degrees of backmixing in the gas phase. The Ba(OH) 2 slurry enabled increased conversion, but apparently the process was controlled under some conditions by phenomena differing from those observed for carbonation by Ca(OH) 2 . Overall reaction mechanisms are postulated

  13. Ionization of Gas-Phase Polycyclic Aromatic Hydrocarbons in Electrospray Ionization Coupled with Gas Chromatography.

    Science.gov (United States)

    Cha, Eunju; Jeong, Eun Sook; Han, Sang Beom; Cha, Sangwon; Son, Junghyun; Kim, Sunghwan; Oh, Han Bin; Lee, Jaeick

    2018-03-20

    Herein, gas-phase polycyclic aromatic hydrocarbons (PAHs) as nonpolar compounds were ionized to protonated molecular ions [M + H] + without radical cations and simultaneously analyzed using gas chromatography (GC)/electrospray ionization (ESI)-tandem mass spectrometry (MS/MS). The ionization profile, dissociation, and sensitivity were first investigated to understand the significant behavior of gas-phase PAHs under ESI. The formation of protonated molecular ions of PAHs was distinguished according to the analyte phase and ESI spray solvents. The protonated PAHs exhibited characteristic dissociations, such as H-loss, H 2 -loss, and acetylene-loss, via competition of internal energy. In addition, GC/ESI-MS/MS resulted in relatively lower concentration levels (better sensitivity) for the limits-of-detection (LODs) of PAHs than liquid chromatography (LC)/ESI-MS/MS, and it seems to result from the characteristic ionization mechanism of the gas-phase analyte under ESI. Furthermore, the LODs of gas-phase PAHs depended on molecular weight and proton affinity (PA). Consequently, we demonstrated the relationship among the analyte phases, sensitivities, and structural characteristics (molecular weight and PA) under ESI. The gas-phase PAHs provided enhanced protonation efficiency and sensitivity using GC/ESI-MS/MS, as their molecular weight and PA increased. Based on these results, we offered important information regarding the behavior of gas-phase analytes under ESI. Therefore, the present GC/ESI-MS/MS method has potential as an alternative method for simultaneous analysis of PAHs.

  14. Non-stationary filtration mode during chemical reactions with the gas phase

    Science.gov (United States)

    Zavialov, Ivan; Konyukhov, Andrey; Negodyaev, Sergey

    2015-04-01

    An experimental and numerical study of filtration accompanied by chemical reactions between displacing fluid and solid skeleton is considered. Glass balls (400-500 μm in diameter) were placed in 1 cm gap between two glass sheets and were used as model porous medium. The baking soda was added to the glass balls. The 70% solution of acetic acid was used as the displacer. The modeling porous medium was saturated with a mineral oil, and then 70% solution of colored acetic acid was pumped through the medium. The glass balls and a mineral oil have a similar refractive index, so the model porous medium was optically transparent. During the filtration, the gas phase was generated by the chemical reactions between the baking soda and acetic acid, and time-dependent displacement of the chemical reaction front was observed. The front of the chemical reaction was associated with the most intensive gas separation. The front moved, stopped, and then moved again to the area where it had been already. We called this process a secondary oxidation wave. To describe this effect, we added to the balance equations a term associated with the formation and disappearance of phases due to chemical reactions. The equations were supplemented by Darcy's law for multiphase filtration. Nonstationarity front propagation of the chemical reaction in the numerical experiment was observed at Damköhler numbers greater than 100. The mathematical modelling was agreed well with the experimental results.

  15. Setting at point on critical assembly of modelling methods for fast neutron power reactors

    International Nuclear Information System (INIS)

    Zhukov, A.V.; Kazanskij, Y.A.; Kochetkov, A.L.; Matveev, V.I.; Mironovich, Y.N.

    1986-01-01

    In this report the authors examine two modelling methods. In the first method the model presents faithfully the flux distribution. In the second method the reactor model is made by a central mixed oxide fuel surrounded with uranium [fr

  16. Fossil fuel conversion -- Measurement and modeling. Topical report, September 14, 1993--June 30, 1997

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-12-31

    Progress is described on the following tasks: Fixed-bed devolatilization processes; Fixed-bed combustion and gasification processes; Physical processes in transport reactors; Chemical processes in transport reactors; Advanced fixed-bed model development and evaluation; Advanced two-dimensional transport reactor model development and evaluation; Modeling of gas phase combustion; Modeling of fluidized bed systems; Advanced fixed-bed code application and implementation; Advanced two-dimensional transport gasification code applications and implementation; Modeling of fluidized-bed system applications and implementation; and Applications of ACERC combustion and gasification codes and AFR diagnostic capabilities to systems of interest to METC.

  17. Release of Inorganic Elements during Wood Combustion. Release to the Gas Phase of Inorganic Elements during: Wood Combustion. Part 1: Development and Evaluation of Quantification Methods

    DEFF Research Database (Denmark)

    van Lith, Simone Cornelia; Alonso-Ramírez, Violeta; Jensen, Peter Arendt

    2006-01-01

    During wood combustion, inorganic elements such as alkali metals, sulfur, chlorine, and some heavy metals are partly released to the gas phase, which may cause problems in combustion facilities because of deposit formation and corrosion. Furthermore, it may cause harmful emissions of gases...... elements was quantified by a mass balance based on the weights and inorganic compositions of the fuel and the ash residues obtained by high-temperature (500-1150 C) treatment in a laboratory-scale tube reactor. However, method A involved the pyrolysis and combustion of a small fuel sample (~30 g...

  18. The Caltech Photooxidation Flow Tube reactor: design, fluid dynamics and characterization

    Science.gov (United States)

    Huang, Yuanlong; Coggon, Matthew M.; Zhao, Ran; Lignell, Hanna; Bauer, Michael U.; Flagan, Richard C.; Seinfeld, John H.

    2017-03-01

    Flow tube reactors are widely employed to study gas-phase atmospheric chemistry and secondary organic aerosol (SOA) formation. The development of a new laminar-flow tube reactor, the Caltech Photooxidation Flow Tube (CPOT), intended for the study of gas-phase atmospheric chemistry and SOA formation, is reported here. The present work addresses the reactor design based on fluid dynamical characterization and the fundamental behavior of vapor molecules and particles in the reactor. The design of the inlet to the reactor, based on computational fluid dynamics (CFD) simulations, comprises a static mixer and a conical diffuser to facilitate development of a characteristic laminar flow profile. To assess the extent to which the actual performance adheres to the theoretical CFD model, residence time distribution (RTD) experiments are reported with vapor molecules (O3) and submicrometer ammonium sulfate particles. As confirmed by the CFD prediction, the presence of a slight deviation from strictly isothermal conditions leads to secondary flows in the reactor that produce deviations from the ideal parabolic laminar flow. The characterization experiments, in conjunction with theory, provide a basis for interpretation of atmospheric chemistry and SOA studies to follow. A 1-D photochemical model within an axially dispersed plug flow reactor (AD-PFR) framework is formulated to evaluate the oxidation level in the reactor. The simulation indicates that the OH concentration is uniform along the reactor, and an OH exposure (OHexp) ranging from ˜ 109 to ˜ 1012 molecules cm-3 s can be achieved from photolysis of H2O2. A method to calculate OHexp with a consideration for the axial dispersion in the present photochemical system is developed.

  19. Identification of the reduced order models of a BWR reactor; Identificacion de modelos de orden reducido de un reactor BWR

    Energy Technology Data Exchange (ETDEWEB)

    Hernandez S, A. [UNAM, Laboratorio de Analisis de Ingenieria de Reactores Nucleares, DEPFI, Campus Morelos, en IMTA Jiutepec, Morelos (Mexico)]. e-mail: augusto@correo.unam.mx

    2004-07-01

    The present work has as objective to analyze the relative stability of a BWR type reactor. It is analyzed that so adaptive it turns out to identify the parameters of a model of reduced order so that this it reproduces a condition of given uncertainty. This will take of a real fact happened in the La Salle plant under certain operation conditions of power and flow of coolant. The parametric identification is carried out by means of an algorithm of recursive least square and an Output Error model (Output Error), measuring the output power of the reactor when the instability is present, and considering that it is produced by a change in the reactivity of the system in the same way that a sign of type step. Also it is carried out an analytic comparison of the relative stability, analyzing two types of answers: the original answer of the uncertainty of the reactor vs. the obtained response identifying the parameters of the model of reduced order, reaching the conclusion that it is very viable to adapt a model of reduced order to study the stability of a reactor, under the only condition to consider that the dynamics of the reactivity is of step type. (Author)

  20. Mathematical modeling of methyl ester concentration distribution in a continuous membrane tubular reactor and comparison with conventional tubular reactor

    Science.gov (United States)

    Talaghat, M. R.; Jokar, S. M.; Modarres, E.

    2017-10-01

    The reduction of fossil fuel resources and environmental issues made researchers find alternative fuels include biodiesels. One of the most widely used methods for production of biodiesel on a commercial scale is transesterification method. In this work, the biodiesel production by a transesterification method was modeled. Sodium hydroxide was considered as a catalyst to produce biodiesel from canola oil and methanol in a continuous tubular ceramic membranes reactor. As the Biodiesel production reaction from triglycerides is an equilibrium reaction, the reaction rate constants depend on temperature and related linearly to catalyst concentration. By using the mass balance for a membrane tubular reactor and considering the variation of raw materials and products concentration with time, the set of governing equations were solved by numerical methods. The results clearly show the superiority of membrane reactor than conventional tubular reactors. Afterward, the influences of molar ratio of alcohol to oil, weight percentage of the catalyst, and residence time on the performance of biodiesel production reactor were investigated.

  1. Comparative study between single core model and detail core model of CFD modelling on reactor core cooling behaviour

    Science.gov (United States)

    Darmawan, R.

    2018-01-01

    Nuclear power industry is facing uncertainties since the occurrence of the unfortunate accident at Fukushima Daiichi Nuclear Power Plant. The issue of nuclear power plant safety becomes the major hindrance in the planning of nuclear power program for new build countries. Thus, the understanding of the behaviour of reactor system is very important to ensure the continuous development and improvement on reactor safety. Throughout the development of nuclear reactor technology, investigation and analysis on reactor safety have gone through several phases. In the early days, analytical and experimental methods were employed. For the last four decades 1D system level codes were widely used. The continuous development of nuclear reactor technology has brought about more complex system and processes of nuclear reactor operation. More detailed dimensional simulation codes are needed to assess these new reactors. Recently, 2D and 3D system level codes such as CFD are being explored. This paper discusses a comparative study on two different approaches of CFD modelling on reactor core cooling behaviour.

  2. Non-linear model based control of a propylene polymerization reactor

    NARCIS (Netherlands)

    Al-Haj Ali, M.; Betlem, B.; Weickert, G.; Roffel, B.

    2007-01-01

    A modified generic model controller is developed and tested through a simulation study. The application involves model-based control of a propylene polymerization reactor in which the monomer conversion and melt index of the produced polymer are controlled by manipulating the reactor cooling water

  3. Improved Flow Modeling in Transient Reactor Safety Analysis Computer Codes

    International Nuclear Information System (INIS)

    Holowach, M.J.; Hochreiter, L.E.; Cheung, F.B.

    2002-01-01

    A method of accounting for fluid-to-fluid shear in between calculational cells over a wide range of flow conditions envisioned in reactor safety studies has been developed such that it may be easily implemented into a computer code such as COBRA-TF for more detailed subchannel analysis. At a given nodal height in the calculational model, equivalent hydraulic diameters are determined for each specific calculational cell using either laminar or turbulent velocity profiles. The velocity profile may be determined from a separate CFD (Computational Fluid Dynamics) analysis, experimental data, or existing semi-empirical relationships. The equivalent hydraulic diameter is then applied to the wall drag force calculation so as to determine the appropriate equivalent fluid-to-fluid shear caused by the wall for each cell based on the input velocity profile. This means of assigning the shear to a specific cell is independent of the actual wetted perimeter and flow area for the calculational cell. The use of this equivalent hydraulic diameter for each cell within a calculational subchannel results in a representative velocity profile which can further increase the accuracy and detail of heat transfer and fluid flow modeling within the subchannel when utilizing a thermal hydraulics systems analysis computer code such as COBRA-TF. Utilizing COBRA-TF with the flow modeling enhancement results in increased accuracy for a coarse-mesh model without the significantly greater computational and time requirements of a full-scale 3D (three-dimensional) transient CFD calculation. (authors)

  4. Neutronic modeling of pebble bed reactors in APOLLO2

    International Nuclear Information System (INIS)

    Grimod, M.

    2010-01-01

    In this thesis we develop a new iterative homogenization technique for pebble bed reactors, based on a 'macro-stochastic' transport approximation in the collision probability method. A model has been developed to deal with the stochastic distribution of pebbles with different burnup in the core, considering spectral differences in homogenization and depletion calculations. This is generally not done in the codes presently used for pebble bed analyses, where a pebble with average isotopic composition is considered to perform the cell calculation. Also an iterative core calculation scheme has been set up, where the low-order RZ S N full-core calculation computes the entering currents in the spectrum zones subdividing the core. These currents, together with the core k eff , are then used as surface source in the fine-group heterogeneous calculation of the multi-pebble geometries. The developed method has been verified using reference Monte Carlo simulations of a simplified PBMR- 400 model. The pebbles in this model are individually positioned and have different randomly assigned burnup values. The APOLLO2 developed method matches the reference core k eff within ± 100 pcm, with relative differences on the production shape factors within ± 4%, and maximum discrepancy of 3% at the hotspot. Moreover, the first criticality experiment of the HTR-10 reactor was used to perform a first validation of the developed model. The computed critical number of pebbles to be loaded in the core is very close to the experimental value of 16890, only 77 pebbles less. A method to calculate the equilibrium reactor state was also developed and applied to analyze the simplified PBMR-400 model loaded with different fuel types (UO 2 , Pu, Pu + MA). The potential of the APOLLO2 method to compute different fluxes for the different pebble types of a multi-pebble geometry was used to evaluate the bias committed by the average composition pebble approximation. Thanks to a 'compensation of error

  5. Model Based Cyber Security Analysis for Research Reactor Protection System

    International Nuclear Information System (INIS)

    Sho, Jinsoo; Rahman, Khalil Ur; Heo, Gyunyoung; Son, Hanseong

    2013-01-01

    The study on the qualitative risk due to cyber-attacks into research reactors was performed using bayesian Network (BN). This was motivated to solve the issues of cyber security raised due to digitalization of instrumentation and control (I and C) system. As a demonstrative example, we chose the reactor protection system (RPS) of research reactors. Two scenarios of cyber-attacks on RPS were analyzed to develop mitigation measures against vulnerabilities. The one is the 'insertion of reactor trip' and the other is the 'scram halt'. The six mitigation measures are developed for five vulnerability for these scenarios by getting the risk information from BN

  6. Plasma nitriding monitoring reactor: A model reactor for studying plasma nitriding processes using an active screen

    Science.gov (United States)

    Hamann, S.; Börner, K.; Burlacov, I.; Spies, H.-J.; Strämke, M.; Strämke, S.; Röpcke, J.

    2015-12-01

    A laboratory scale plasma nitriding monitoring reactor (PLANIMOR) has been designed to study the basics of active screen plasma nitriding (ASPN) processes. PLANIMOR consists of a tube reactor vessel, made of borosilicate glass, enabling optical emission spectroscopy (OES) and infrared absorption spectroscopy. The linear setup of the electrode system of the reactor has the advantages to apply the diagnostic approaches on each part of the plasma process, separately. Furthermore, possible changes of the electrical field and of the heat generation, as they could appear in down-scaled cylindrical ASPN reactors, are avoided. PLANIMOR has been used for the nitriding of steel samples, achieving similar results as in an industrial scale ASPN reactor. A compact spectrometer using an external cavity quantum cascade laser combined with an optical multi-pass cell has been applied for the detection of molecular reaction products. This allowed the determination of the concentrations of four stable molecular species (CH4, C2H2, HCN, and NH3). With the help of OES, the rotational temperature of the screen plasma could be determined.

  7. A reduced fidelity model for the rotary chemical looping combustion reactor

    KAUST Repository

    Iloeje, Chukwunwike O.

    2017-01-11

    The rotary chemical looping combustion reactor has great potential for efficient integration with CO capture-enabled energy conversion systems. In earlier studies, we described a one-dimensional rotary reactor model, and used it to demonstrate the feasibility of continuous reactor operation. Though this detailed model provides a high resolution representation of the rotary reactor performance, it is too computationally expensive for studies that require multiple model evaluations. Specifically, it is not ideal for system-level studies where the reactor is a single component in an energy conversion system. In this study, we present a reduced fidelity model (RFM) of the rotary reactor that reduces computational cost and determines an optimal combination of variables that satisfy reactor design requirements. Simulation results for copper, nickel and iron-based oxygen carriers show a four-order of magnitude reduction in simulation time, and reasonable prediction accuracy. Deviations from the detailed reference model predictions range from 3% to 20%, depending on oxygen carrier type and operating conditions. This study also demonstrates how the reduced model can be modified to deal with both optimization and design oriented problems. A parametric study using the reduced model is then applied to analyze the sensitivity of the optimal reactor design to changes in selected operating and kinetic parameters. These studies show that temperature and activation energy have a greater impact on optimal geometry than parameters like pressure or feed fuel fraction for the selected oxygen carrier materials.

  8. Computer-aided modeling framework – a generic modeling template for catalytic membrane fixed bed reactors

    DEFF Research Database (Denmark)

    Fedorova, Marina; Sin, Gürkan; Gani, Rafiqul

    2013-01-01

    This work focuses on development of computer-aided modeling framework. The framework is a knowledge-based system that is built on a generic modeling language and structured based on workflows for different general modeling tasks. The overall objective of this work is to support the model develope...... membrane fixed bed models is developed. The application of the modeling template is highlighted with a case study related to the modeling of a catalytic membrane reactor coupling dehydrogenation of ethylbenzene with hydrogenation of nitrobenzene....

  9. Modeling solid thermal explosion containment on reactor HNIW and HMX.

    Science.gov (United States)

    Lin, Chun-Ping; Chang, Chang-Ping; Chou, Yu-Chuan; Chu, Yung-Chuan; Shu, Chi-Min

    2010-04-15

    2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaaza-isowurtzitane (HNIW), also known as CL-20 and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), are highly energetic materials which have been popular in national defense industries for years. This study established the models of thermal decomposition and thermal explosion hazard for HNIW and HMX. Differential scanning calorimetry (DSC) data were used for parameters determination of the thermokinetic models, and then these models were employed for simulation of thermal explosion in a 437L barrel reactor and a 24 kg cubic box package. Experimental results indicating the best storage conditions to avoid any violent runaway reaction of HNIW and HMX were also discovered. This study also developed an efficient procedure regarding creation of thermokinetics and assessment of thermal hazards of HNIW and HMX that could be applied to ensure safe storage conditions. 2009 Elsevier B.V. All rights reserved.

  10. Sequencing batch-reactor control using Gaussian-process models.

    Science.gov (United States)

    Kocijan, Juš; Hvala, Nadja

    2013-06-01

    This paper presents a Gaussian-process (GP) model for the design of sequencing batch-reactor (SBR) control for wastewater treatment. The GP model is a probabilistic, nonparametric model with uncertainty predictions. In the case of SBR control, it is used for the on-line optimisation of the batch-phases duration. The control algorithm follows the course of the indirect process variables (pH, redox potential and dissolved oxygen concentration) and recognises the characteristic patterns in their time profile. The control algorithm uses GP-based regression to smooth the signals and GP-based classification for the pattern recognition. When tested on the signals from an SBR laboratory pilot plant, the control algorithm provided a satisfactory agreement between the proposed completion times and the actual termination times of the biodegradation processes. In a set of tested batches the final ammonia and nitrate concentrations were below 1 and 0.5 mg L(-1), respectively, while the aeration time was shortened considerably. Copyright © 2013 Elsevier Ltd. All rights reserved.

  11. Models and Stability Analysis of Boiling Water Reactors

    International Nuclear Information System (INIS)

    Dorning, John

    2002-01-01

    We have studied the nuclear-coupled thermal-hydraulic stability of boiling water reactors (BWRs) using a model that includes: space-time modal neutron kinetics based on spatial w-modes; single- and two-phase flow in parallel boiling channels; fuel rod heat conduction dynamics; and a simple model of the recirculation loop. The BR model is represented by a set of time-dependent nonlinear ordinary differential equations, and is studied as a dynamical system using the modern bifurcation theory and nonlinear dynamical systems analysis. We first determine the stability boundary (SB) - or Hopf bifurcation set- in the most relevant parameter plane, the inlet-subcooling-number/external-pressure-drop plane, for a fixed control rod induced external reactivity equal to the 100% rod line value; then we transform the SB to the practical power-flow map used by BWR operating engineers and regulatory agencies. Using this SB, we show that the normal operating point at 100% power is very stable, that stability of points on the 100% rod line decreases as the flow rate is reduced, and that operating points in the low-flow/high-power region are least stable. We also determine the SB that results when the modal kinetics is replaced by simple point reactor kinetics, and we thereby show that the first harmonic mode does not have a significant effect on the SB. However, we later show that it nevertheless has a significant effect on stability because it affects the basin of attraction of stable operating points. Using numerical simulations we show that, in the important low-flow/high-power region, the Hopf bifurcation that occurs as the SB is crossed is subcritical; hence, growing oscillations can result following small finite perturbations of stable steady-states on the 100% rod line at points in the low-flow/high-power region. Numerical simulations are also performed to calculate the decay ratios (DRs) and frequencies of oscillations for various points on the 100% rod line. It is

  12. Models and Stability Analysis of Boiling Water Reactors

    Energy Technology Data Exchange (ETDEWEB)

    John Dorning

    2002-04-15

    We have studied the nuclear-coupled thermal-hydraulic stability of boiling water reactors (BWRs) using a model that includes: space-time modal neutron kinetics based on spatial w-modes; single- and two-phase flow in parallel boiling channels; fuel rod heat conduction dynamics; and a simple model of the recirculation loop. The BR model is represented by a set of time-dependent nonlinear ordinary differential equations, and is studied as a dynamical system using the modern bifurcation theory and nonlinear dynamical systems analysis. We first determine the stability boundary (SB) - or Hopf bifurcation set- in the most relevant parameter plane, the inlet-subcooling-number/external-pressure-drop plane, for a fixed control rod induced external reactivity equal to the 100% rod line value; then we transform the SB to the practical power-flow map used by BWR operating engineers and regulatory agencies. Using this SB, we show that the normal operating point at 100% power is very stable, that stability of points on the 100% rod line decreases as the flow rate is reduced, and that operating points in the low-flow/high-power region are least stable. We also determine the SB that results when the modal kinetics is replaced by simple point reactor kinetics, and we thereby show that the first harmonic mode does not have a significant effect on the SB. However, we later show that it nevertheless has a significant effect on stability because it affects the basin of attraction of stable operating points. Using numerical simulations we show that, in the important low-flow/high-power region, the Hopf bifurcation that occurs as the SB is crossed is subcritical; hence, growing oscillations can result following small finite perturbations of stable steady-states on the 100% rod line at points in the low-flow/high-power region. Numerical simulations are also performed to calculate the decay ratios (DRs) and frequencies of oscillations for various points on the 100% rod line. It is

  13. International experience and status of fuel element performance and modelling for water reactors

    International Nuclear Information System (INIS)

    Gittus, J.H.

    1982-04-01

    Current knowledge concerning water reactor fuel performance and technology is reviewed (212 references). The emphasis is on aspects of in-reactor performance including behaviour in accidents. Computer models for predicting fuel behaviour during the ordinary running of the reactor and during accidents are described. These codes include COMETHE, HOTROD, SLEUTH-SEER and FRAPCON. Their agreement with experimental data is examined. (U.K.)

  14. Analytical modeling of core hydraulics and flow management in breeder reactors

    International Nuclear Information System (INIS)

    Carelli, M.D.; Willis, J.M.

    1979-01-01

    An analytical model representing the hydraulic behavior of the primary system of fast breeder nuclear reactors is discussed. A computer code capable of detailing the core flow distribution and characterizing the flow and pressure drop in each reactor component is presented. Application of this method to the reactor core thermal-hydraulic design has allowed optimization of the flow management with consequent upgrading in performance, reduction of unnecessary conservatism and very substantial cost savings. Typical quantitative examples are presented

  15. A long term radiological risk model for plutonium-fueled and fission reactor space nuclear system

    International Nuclear Information System (INIS)

    Bartram, B.W.; Dougherty, D.K.

    1987-01-01

    This report describes the optimization of the RISK III mathematical model, which provides risk assessment for the use of a plutonium-fueled, fission reactor in space systems. The report discusses possible scenarios leading to radiation releases on the ground; distinctions are made for an intact reactor and a dispersed reactor. Also included are projected dose equivalents for various accident situations. 54 refs., 31 figs., 11 tabs

  16. Thermohydraulic modeling of very high temperature reactors in regimes with loss of coolant using CFD

    Energy Technology Data Exchange (ETDEWEB)

    Moreira, Uebert G.; Dominguez, Dany S. [Universidade Estadual de Santa Cruz (UESC), Ilh´eus, BA (Brazil). Programa de P´os-Graduacao em Modelagem Computacional em Ciencia e Tecnologia; Mazaira, Leorlen Y.R.; Lira, Carlos A.B.O. [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Departamento de Energia Nuclear; Hernandez, Carlos R.G., E-mail: uebert.gmoreira@gmail.com, E-mail: dsdominguez@gmail.com, E-mail: leored1984@gmail.com, E-mail: cabol@ufpe.br, E-mail: cgh@instec.cu [Instituto Superior de Tecnologas y Ciencias Aplicadas (InSTEC), La Habana (Cuba)

    2017-07-01

    The nuclear energy is a good alternative to meet the continuous increase in world energy demand. In this perspective, VHTRs (Very High Temperature Reactors) are serious candidates for energy generation due to its inherently safe performance, low power density and high conversion efficiency. However, the viability of these reactors depends on an efficient safety system in the operation of nuclear plants. The HTR (High Temperature Reactor)-10 model, an experimental reactor of the pebble bed type, is used as a case study in this work to perform the thermohydraulic simulation. Due to the complex patterns flow that appear in the pebble bed reactor core, and advances in computational capacity, CFD (Computational Fluid Dynamics) techniques are used to simulate these reactors. A realistic approach is adopted to simulate the central annular column of the reactor core, which each pebble bed element is modeled in detail. As geometrical model of the fuel elements was selected the BCC (Body Centered Cubic) arrangement. Previous works indicate this arrangement as the configuration that obtain higher fuel temperatures inside the core. Parameters considered for reactor design are available in the technical report of benchmark issues by IAEA (TECDOC-1694). Among the results obtained, we obtained the temperature profiles with different mass flow rates for the coolant. In general, the temperature distributions calculated are consistent with phenomenological behaviour. Even without consider the reactivity changes to reduce the reactor power or other safety procedures, the maximum temperatures do not exceed the recommended limits for fuel elements. (author)

  17. A Kinetic Study of the Gas-Phase Reaction of OH with Br2

    Science.gov (United States)

    Bryukov, Mikhail G.; Dellinger, Barry; Knyazev, Vadim D.

    2011-01-01

    An experimental, temperature-dependent kinetic study of the gas-phase reaction of the hydroxyl radical with molecular bromine (reaction 1) has been performed using a pulsed laser photolysis/pulsed-laser-induced fluorescence technique over a wide temperature range of 297 – 766 K, and at pressures between 6.68 and 40.29 kPa of helium. The experimental rate coefficients for reaction 1 demonstrate no correlation with pressure and exhibit a negative temperature dependence with a slight negative curvature in the Arrhenius plot. A non-linear least-squares fit with two floating parameters of the temperature dependent k1(T) data set using an equation of the form k1(T) = ATn yields the recommended expression k1(T) = 1.85×10−9T − 0.66 cm3 molecule−1 s−1 for the temperature dependence of the reaction 1 rate coefficient. The potential energy surface (PES) of reaction 1 was investigated using quantum chemistry methods. The reaction proceeds through formation of a weakly bound OH···Br2 complex and a PES saddle point with an energy below that of the reactants. Temperature dependence of the reaction rate coefficient was modeled using the RRKM method on the basis of the calculated PES. PMID:16854030

  18. Modelling of thermalhydraulics and reactor physics in simulators

    International Nuclear Information System (INIS)

    Miettinen, J.

    1994-01-01

    The evolution of thermalhydraulic analysis methods for analysis and simulator purposes has brought closer the thermohydraulic models in both application areas. In large analysis codes like RELAP5, TRAC, CATHARE and ATHLET the accuracy for calculating complicated phenomena has been emphasized, but in spite of large development efforts many generic problems remain unsolved. For simulator purposes fast running codes have been developed and these include only limited assessment efforts. But these codes have more simulator friendly features than large codes, like portability and modular code structure. In this respect the simulator experiences with SMABRE code are discussed. Both large analysis codes and special simulator codes have their advances in simulator applications. The evolution of reactor physical calculation methods in simulator applications has started from simple point kinetic models. For analysis purposes accurate 1-D and 3-D codes have been developed being capable for fast and complicated transients. For simulator purposes capability for simulation of instruments has been emphasized, but the dynamic simulation capability has been less significant. The approaches for 3-dimensionality in simulators requires still quite much development, before the analysis accuracy is reached. (orig.) (8 refs., 2 figs., 2 tabs.)

  19. The Dynamic Anaerobic Reactor & Integrated Energy System (DARIES) model: model development, validation, and sensitivity analysis.

    Science.gov (United States)

    Brouwer, A F; Grimberg, S J; Powers, S E

    2012-12-01

    The Dynamic Anaerobic Reactor & Integrated Energy System (DARIES) model has been developed as a biogas and electricity production model of a dairy farm anaerobic digester system. DARIES, which incorporates the Anaerobic Digester Model No. 1 (ADM1) and simulations of both combined heat and power (CHP) and digester heating systems, may be run in either completely mixed or plug flow reactor configurations. DARIES biogas predictions were shown to be statistically coincident with measured data from eighteen full-scale dairy operations in the northeastern United States. DARIES biogas predictions were more accurate than predictions made by the U.S. AgSTAR model FarmWare 3.4. DARIES electricity production predictions were verified against data collected by the NYSERDA DG/CHP Integrated Data System. Preliminary sensitivity analysis demonstrated that DARIES output was most sensitive to influent flow rate, chemical oxygen demand (COD), and biodegradability, and somewhat sensitive to hydraulic retention time and digester temperature.

  20. Dynamic Model of an Ammonia Synthesis Reactor Based on Open Information

    OpenAIRE

    Jinasena, Asanthi; Lie, Bernt; Glemmestad, Bjørn

    2016-01-01

    Ammonia is a widely used chemical, hence the ammonia manufacturing process has become a standard case study in the scientific community. In the field of mathematical modeling of the dynamics of ammonia synthesis reactors, there is a lack of complete and well documented models. Therefore, the main aim of this work is to develop a complete and well documented mathematical model for observing the dynamic behavior of an industrial ammonia synthesis reactor system. The model is complete enough to ...

  1. Development of a model for the primary system CAREM reactor's stationary thermohydraulic calculation

    International Nuclear Information System (INIS)

    Gaspar, C.; Abbate, P.

    1990-01-01

    The ESCAREM program oriented to CAREM reactors' stationary thermohydraulic calculation is presented. As CAREM gives variations in relation to models for BWR (Boiling Water Reactors)/PWR (Pressurized Water Reactors) reactors, it was decided to develop a suitable model which allows to calculate: a) if the Steam Generator design is adequate to transfer the power required; b) the circulation flow that occurs in the Primary System; c) the temperature at the entrance (cool branch) and d) the contribution of each component to the pressure drop in the circulation connection. Results were verified against manual calculations and alternative numerical models. An experimental validation at the Thermohydraulic Essays Laboratory is suggested. A parametric analysis series is presented on CAREM 25 reactor, demonstrating operating conditions, at different power levels, as well as the influence of different design aspects. (Author) [es

  2. Experimental and numerical investigation of gas phase freeboard combustion

    DEFF Research Database (Denmark)

    Andersen, J.; Jensen, Peter Arendt; Meyer, K.E.

    2009-01-01

    but under well-defined conditions. The experimental results are compared to computational fluid dynamics (CFD) modeling predictions, using the eddy dissipation model (EDM) its well as the eddy dissipation concept (EDC). The use of EDC allows for implementation of more advanced combustion schemes; we have...

  3. Formation of 9,10-phenanthrenequinone by atmospheric gas-phase reactions of phenanthrene

    Science.gov (United States)

    Wang, Lin; Atkinson, Roger; Arey, Janet

    Phenanthrene is a 3-ring polycyclic aromatic hydrocarbon which exists mainly in the gas-phase in the atmosphere. Recent concern over the presence of 9,10-phenanthrenequinone in ambient particles led us to study the products of the gas-phase reactions of phenanthrene with hydroxyl radicals, nitrate radicals and ozone. The formation yields of 9,10-phenanthrenequinone were measured to be ˜3%, 33±9%, and ˜2% from the OH radical, NO 3 radical and O 3 reactions, respectively. Calculations suggest that daytime OH radical-initiated and nighttime NO 3 radical-initiated reactions of gas-phase phenanthrene may be significant sources of 9,10-phenanthrenequinone in ambient atmospheres. In contrast, the ozone reaction with phenanthrene is unlikely to contribute significantly to ambient 9,10-phenanthrenequinone.

  4. Photoresponse of the protonated Schiff-base retinal chromophore in the gas phase

    DEFF Research Database (Denmark)

    Toker, Jonathan; Rahbek, Dennis Bo; Kiefer, H V

    2013-01-01

    The fragmentation, initiated by photoexcitation as well as collisionally-induced excitation, of several retinal chromophores was studied in the gas phase. The chromophore in the protonated Schiff-base form (RPSB), essential for mammalian vision, shows a remarkably selective photoresponse. The sel......The fragmentation, initiated by photoexcitation as well as collisionally-induced excitation, of several retinal chromophores was studied in the gas phase. The chromophore in the protonated Schiff-base form (RPSB), essential for mammalian vision, shows a remarkably selective photoresponse...... modifications of the chromophore. We propose that isomerizations play an important role in the photoresponse of gas-phase retinal chromophores and guide internal conversion through conical intersections. The role of protein interactions is then to control the specificity of the photoisomerization in the primary...

  5. Mathematical modeling of high-rate Anammox UASB reactor based on granular packing patterns

    International Nuclear Information System (INIS)

    Tang, Chong-Jian; He, Rui; Zheng, Ping; Chai, Li-Yuan; Min, Xiao-Bo

    2013-01-01

    Highlights: ► A novel model was conducted to estimate volumetric nitrogen conversion rates. ► The packing patterns of the granules in Anammox reactor are investigated. ► The simple cubic packing pattern was simulated in high-rate Anammox UASB reactor. ► Operational strategies concerning sludge concentration were proposed by the modeling. -- Abstract: A novel mathematical model was developed to estimate the volumetric nitrogen conversion rates of a high-rate Anammox UASB reactor based on the packing patterns of granular sludge. A series of relationships among granular packing density, sludge concentration, hydraulic retention time and volumetric conversion rate were constructed to correlate Anammox reactor performance with granular packing patterns. It was suggested that the Anammox granules packed as the equivalent simple cubic pattern in high-rate UASB reactor with packing density of 50–55%, which not only accommodated a high concentration of sludge inside the reactor, but also provided large pore volume, thus prolonging the actual substrate conversion time. Results also indicated that it was necessary to improve Anammox reactor performance by enhancing substrate loading when sludge concentration was higher than 37.8 gVSS/L. The established model was carefully calibrated and verified, and it well simulated the performance of granule-based high-rate Anammox UASB reactor

  6. Mathematical modeling of high-rate Anammox UASB reactor based on granular packing patterns

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Chong-Jian, E-mail: chjtangzju@yahoo.com.cn [Department of Environmental Engineering, School of Metallurgical Science and Engineering, Central South University, Changsha 410083 (China); National Engineering Research Center for Control and Treatment of Heavy Metal Pollution, Changsha 410083 (China); He, Rui; Zheng, Ping [Department of Environmental Engineering, Zhejiang University, Zijingang Campus, Hangzhou 310058 (China); Chai, Li-Yuan; Min, Xiao-Bo [Department of Environmental Engineering, School of Metallurgical Science and Engineering, Central South University, Changsha 410083 (China); National Engineering Research Center for Control and Treatment of Heavy Metal Pollution, Changsha 410083 (China)

    2013-04-15

    Highlights: ► A novel model was conducted to estimate volumetric nitrogen conversion rates. ► The packing patterns of the granules in Anammox reactor are investigated. ► The simple cubic packing pattern was simulated in high-rate Anammox UASB reactor. ► Operational strategies concerning sludge concentration were proposed by the modeling. -- Abstract: A novel mathematical model was developed to estimate the volumetric nitrogen conversion rates of a high-rate Anammox UASB reactor based on the packing patterns of granular sludge. A series of relationships among granular packing density, sludge concentration, hydraulic retention time and volumetric conversion rate were constructed to correlate Anammox reactor performance with granular packing patterns. It was suggested that the Anammox granules packed as the equivalent simple cubic pattern in high-rate UASB reactor with packing density of 50–55%, which not only accommodated a high concentration of sludge inside the reactor, but also provided large pore volume, thus prolonging the actual substrate conversion time. Results also indicated that it was necessary to improve Anammox reactor performance by enhancing substrate loading when sludge concentration was higher than 37.8 gVSS/L. The established model was carefully calibrated and verified, and it well simulated the performance of granule-based high-rate Anammox UASB reactor.

  7. Computation of flow and thermal fields in a model CVD reactor

    Indian Academy of Sciences (India)

    Mixing of coaxial jets within a tube in the presence of blockage has been numerically studied. This configuration is encountered during the modelling of flow and heat transfer in CVD (chemical vapour deposition) reactors. For the conditions prevailing in the reactor, the Reynolds numbers are low and flow can be taken to be ...

  8. Model-Based Analysis and Efficient Operation of a Glucose Isomerization Reactor Plant

    DEFF Research Database (Denmark)

    Papadakis, Emmanouil; Madsen, Ulrich; Pedersen, Sven

    2015-01-01

    efficiency. The objective of this study is the application of the developed framework on an industrial case study of a glucose isomerization (GI) reactor plant that is part of a corn refinery, with the objective to improve the productivity of the process. Therefore, a multi-scale reactor model...

  9. Reactor modeling and process analysis for partial oxidation of natural gas

    NARCIS (Netherlands)

    Albrecht, B.A.

    2004-01-01

    This thesis analyses a novel process of partial oxidation of natural gas and develops a numerical tool for the partial oxidation reactor modeling. The proposed process generates syngas in an integrated plant of a partial oxidation reactor, a syngas turbine and an air separation unit. This is called

  10. Fast pyrolysis in a novel wire-mesh reactor: decomposition of pine wood and model compounds

    NARCIS (Netherlands)

    Hoekstra, E.; van Swaaij, Willibrordus Petrus Maria; Kersten, Sascha R.A.; Hogendoorn, Kees

    2012-01-01

    In fast pyrolysis, biomass decomposition processes are followed by vapor phase reactions. Experimental results were obtained in a unique wire-mesh reactor using pine wood, KCl impregnated pine wood and several model compounds (cellulose, xylan, lignin, levoglucosan, glucose). The wire-mesh reactor

  11. Modelling solid-convective flash pyrolysis of straw and wood in the Pyrolysis Centrifuge Reactor

    DEFF Research Database (Denmark)

    Bech, Niels; Larsen, Morten Boberg; Jensen, Peter Arendt

    2009-01-01

    in the Pyrolysis Centrifuge Reactor, a novel solid-convective flash pyrolysis reactor. The model relies on the original concept for ablative pyrolysis of particles being pyrolysed through the formation of an intermediate liquid compound which is further degraded to form liquid organics, char, and gas. To describe...

  12. Risk/benefits of fast breeder reactors societal risks and accident modelling

    International Nuclear Information System (INIS)

    Farmer, F.R.

    1979-01-01

    A special feature of the Fast Breeder Reactor is the possibility of fuel vaporisation, hence accidents may have more severe consequences than thermal reactors. This article discusses the process of accident modelling, the identification and assessment of risk, not yet incurred. 10 refs

  13. A global model for gas cooled reactors for the Generation-4: application to the Very High Temperature Reactor (VHTR)

    International Nuclear Information System (INIS)

    Limaiem, I.

    2006-12-01

    Gas cooled high temperature reactor (HTR) belongs to the new generation of nuclear power plants called Generation IV. The Generation IV gathers the entire future nuclear reactors concept with an effective deployment by 2050. The technological choices relating to the nature of the fuel, the moderator and the coolant as well as the annular geometry of the core lead to some physical characteristics. The most important of these characteristics is the very strong thermal feedback in both active zone and the reflectors. Consequently, HTR physics study requires taking into account the strong coupling between neutronic and thermal hydraulics. The work achieved in this Phd consists in modeling, programming and studying of the neutronic and thermal hydraulics coupling system for block type gas cooled HTR. The coupling system uses a separate resolution of the neutronic and thermal hydraulics problems. The neutronic scheme is a double level Transport (APOLLO2) /Diffusion (CRONOS2) scheme respectively on the scale of the fuel assembly and a reactor core scale. The thermal hydraulics model uses simplified Navier Stokes equations solved in homogeneous porous media in code CAST3M CFD code. A generic homogenization model is used to calculate the thermal hydraulics parameters of the porous media. A de-homogenization model ensures the link between the porous media temperatures of the temperature defined in the neutronic model. The coupling system is made by external procedures communicating between the thermal hydraulics and neutronic computer codes. This Phd thesis contributed to the Very High Temperature Reactor (VHTR) physics studies. In this field, we studied the VHTR core in normal operating mode. The studies concern the VHTR core equilibrium cycle with the control rods and using the neutronic and thermal hydraulics coupling system. These studies allowed the study of the equilibrium between the power, the temperature and Xenon. These studies open new perspective for core

  14. Advanced computational model for three-phase slurry reactors

    International Nuclear Information System (INIS)

    Goodarz Ahmadi

    2000-11-01

    In the first year of the project, solid-fluid mixture flows in ducts and passages at different angle of orientations were analyzed. The model predictions are compared with the experimental data and good agreement was found. Progress was also made in analyzing the gravity chute flows of solid-liquid mixtures. An Eulerian-Lagrangian formulation for analyzing three-phase slurry flows in a bubble column is being developed. The approach uses an Eulerian analysis of gas liquid flows in the bubble column, and makes use of the Lagrangian particle tracking procedure to analyze the particle motions. Progress was also made in developing a rate dependent thermodynamically consistent model for multiphase slurry flows in a state of turbulent motion. The new model includes the effect of phasic interactions and leads to anisotropic effective phasic stress tensors. Progress was also made in measuring concentration and velocity of particles of different sizes near a wall in a duct flow. The formulation of a thermodynamically consistent model for chemically active multiphase solid-fluid flows in a turbulent state of motion was also initiated. The general objective of this project is to provide the needed fundamental understanding of three-phase slurry reactors in Fischer-Tropsch (F-T) liquid fuel synthesis. The other main goal is to develop a computational capability for predicting the transport and processing of three-phase coal slurries. The specific objectives are: (1) To develop a thermodynamically consistent rate-dependent anisotropic model for multiphase slurry flows with and without chemical reaction for application to coal liquefaction. Also to establish the material parameters of the model. (2) To provide experimental data for phasic fluctuation and mean velocities, as well as the solid volume fraction in the shear flow devices. (3) To develop an accurate computational capability incorporating the new rate-dependent and anisotropic model for analyzing reacting and

  15. Decision model for evaluating reactor disposition of excess plutonium

    Energy Technology Data Exchange (ETDEWEB)

    Edmunds, T.

    1995-02-01

    The US Department of Energy is currently considering a range of technologies for disposition of excess weapon plutonium. Use of plutonium fuel in fission reactors to generate spent fuel is one class of technology options. This report describes the inputs and results of decision analyses conducted to evaluate four evolutionary/advanced and three existing fission reactor designs for plutonium disposition. The evaluation incorporates multiple objectives or decision criteria, and accounts for uncertainty. The purpose of the study is to identify important and discriminating decision criteria, and to identify combinations of value judgments and assumptions that tend to favor one reactor design over another.

  16. Decision model for evaluating reactor disposition of excess plutonium

    International Nuclear Information System (INIS)

    Edmunds, T.

    1995-02-01

    The US Department of Energy is currently considering a range of technologies for disposition of excess weapon plutonium. Use of plutonium fuel in fission reactors to generate spent fuel is one class of technology options. This report describes the inputs and results of decision analyses conducted to evaluate four evolutionary/advanced and three existing fission reactor designs for plutonium disposition. The evaluation incorporates multiple objectives or decision criteria, and accounts for uncertainty. The purpose of the study is to identify important and discriminating decision criteria, and to identify combinations of value judgments and assumptions that tend to favor one reactor design over another

  17. Formation of secondary aerosols: impact of the gas-phase chemical mechanism

    Science.gov (United States)

    Kim, Y.; Sartelet, K.; Seigneur, C.

    2010-08-01

    The impact of two recent gas-phase chemical kinetic mechanisms (CB05 and RACM2) on the formation of secondary inorganic and organic aerosols is compared for simulations of PM2.5 over Europe between 15 July and 15 August 2001. The host chemistry transport model is Polair3D of the Polyphemus air-quality platform. Particulate matter is modeled with SIREAM, which is coupled to the thermodynamic model ISORROPIA and to the secondary organic aerosol module MAEC. Model performance is satisfactory with both mechanisms for speciated PM2.5. The monthly-mean difference of the concentration of PM2.5 is less than 1 μg/m3 (6%) over the entire domain. Secondary chemical components of PM2.5 include sulfate, nitrate, ammonium and organic aerosols, and the chemical composition of PM2.5 is not significantly different between the two mechanisms. Monthly-mean concentrations of inorganic aerosol are higher with RACM2 than with CB05 (+16% for sulfate, +11% for nitrate, and +12% for ammonium), whereas the concentrations of organic aerosols are slightly higher with CB05 than with RACM2 (+26% for anthropogenic SOA and +1% for biogenic SOA). Differences in the inorganic and organic aerosols result primarily from differences in oxidant concentrations (OH, O3 and NO3). Nitrate formation tends to be HNO3-limited over land and differences in the concentrations of nitrate are due to differences in concentration of HNO3. Differences in aerosols formed from aromatics SVOC are due to different aromatics oxidation between CB05 and RACM2. The aromatics oxidation in CB05 leads to more cresol formation, which then leads to more SOA. Differences in the aromatics aerosols would be significantly reduced with the recent CB05-TU mechanism for toluene oxidation. Differences in the biogenic aerosols are due to different oxidant concentrations (monoterpenes) and different particulate organic mass concentrations affecting the gas-particle partitioning of SOA (isoprene).

  18. Advanced computational model for three-phase slurry reactors

    International Nuclear Information System (INIS)

    Goodarz Ahmadi

    2001-10-01

    In the second year of the project, the Eulerian-Lagrangian formulation for analyzing three-phase slurry flows in a bubble column is further developed. The approach uses an Eulerian analysis of liquid flows in the bubble column, and makes use of the Lagrangian trajectory analysis for the bubbles and particle motions. An experimental set for studying a two-dimensional bubble column is also developed. The operation of the bubble column is being tested and diagnostic methodology for quantitative measurements is being developed. An Eulerian computational model for the flow condition in the two-dimensional bubble column is also being developed. The liquid and bubble motions are being analyzed and the results are being compared with the experimental setup. Solid-fluid mixture flows in ducts and passages at different angle of orientations were analyzed. The model predictions were compared with the experimental data and good agreement was found. Gravity chute flows of solid-liquid mixtures is also being studied. Further progress was also made in developing a thermodynamically consistent model for multiphase slurry flows with and without chemical reaction in a state of turbulent motion. The balance laws are obtained and the constitutive laws are being developed. Progress was also made in measuring concentration and velocity of particles of different sizes near a wall in a duct flow. The technique of Phase-Doppler anemometry was used in these studies. The general objective of this project is to provide the needed fundamental understanding of three-phase slurry reactors in Fischer-Tropsch (F-T) liquid fuel synthesis. The other main goal is to develop a computational capability for predicting the transport and processing of three-phase coal slurries. The specific objectives are: (1) To develop a thermodynamically consistent rate-dependent anisotropic model for multiphase slurry flows with and without chemical reaction for application to coal liquefaction. Also establish the

  19. FORTRAN program for calculating liquid-phase and gas-phase thermal diffusion column coefficients

    International Nuclear Information System (INIS)

    Rutherford, W.M.

    1980-01-01

    A computer program (COLCO) was developed for calculating thermal diffusion column coefficients from theory. The program, which is written in FORTRAN IV, can be used for both liquid-phase and gas-phase thermal diffusion columns. Column coefficients for the gas phase can be based on gas properties calculated from kinetic theory using tables of omega integrals or on tables of compiled physical properties as functions of temperature. Column coefficients for the liquid phase can be based on compiled physical property tables. Program listings, test data, sample output, and users manual are supplied for appendices

  20. Gas phase THz spectroscopy of toxic agent simulant compounds using the AILES synchrotron beamline

    Science.gov (United States)

    Cuisset, A.; Smirnova, I.; Bocquet, R.; Hindle, F.; Mouret, G.; Yang, C.; Pirali, O.; Roy, P.

    2010-02-01

    A new study is currently underway aiming at recording and assigning the gas phase rovibrational spectra of several organophosphorus and organosulphur compounds in the THz frequency domain. Thanks to the exceptional properties of flux, brilliance and spectral range of the AILES beamline coupled to the FTIR spectrometer, the gas phase vibrational spectra of low volatility organophosphorous compounds have been recorded across the entire THz frequency range. High resolution FTIR spectroscopy was used to record the pure rotational and the low-frequency rovibrational spectrum of DMSO. A comparison between the spectra measured with the AILES beamline and the spectra obtained with optoelectronic THz sources is possible.

  1. Direct gas-phase epoxidation of propylene to propylene oxide through radical reactions: A theoretical study

    Science.gov (United States)

    Kizilkaya, Ali Can; Fellah, Mehmet Ferdi; Onal, Isik

    2010-03-01

    The gas-phase radical chain reactions which utilize O 2 as the oxidant to produce propylene oxide (PO) are investigated through theoretical calculations. The transition states and energy profiles were obtained for each path. The rate constants were also calculated. The energetics for the competing pathways indicate that PO can be formed selectively due to its relatively low activation barrier (9.3 kcal/mol) which is in a good agreement with the experimental value (11 kcal/mol) of gas-phase propylene epoxidation. The formation of the acrolein and combustion products have relatively high activation barriers and are not favored. These results also support the recent experimental findings.

  2. Acrolein Production by Gas-Phase Glycerol Dehydration Using PO₄/Nb₂O5 Catalysts.

    Science.gov (United States)

    Lee, Kyu Am; Ryoo, HeeKyoung; Ma, Byung Chol; Kim, Youngchul

    2018-02-01

    In this study, modified niobium oxide were prepared to study the addictive effects on the catalytic performance for gas-phase glycerol dehydration. The catalysts were characterized by N2 adsorption/desorption, XRD, NH3-TPD, FT-IR. The amount of phosphoric acid was up to 50 wt% in niobium. As a result, the highest glycerol conversion was achieved over 20 wt% PO4/Nb2O5. It indicates that the optimal amount of phosphoric acid leads the catalyst to have appropriate acidity which is an important factor for gas-phase glycerol dehydration.

  3. Product analysis of the gas-phase reaction of β-caryophyllene with ozone

    Science.gov (United States)

    Calogirou, A.; Kotzias, D.; Kettrup, A.

    The semivolatile ketoaldehydes 3,3-dimethyl-y-methylene-2-(3-oxobutyl)-cyclobutanebutanal 1 and 3,3-dimethyl-γ-oxo-2-(3-oxobutyl)-cyclobutanebutanal 2 and formaldehyde have been identified as the main products of the reaction of ß-caryophyllene with ozone in the gas phase. In minor amounts 9-methylene-,t,12,12-trimethyl-5-oxabicyclo[8.2.0.0.s]dodecane 3 was also formed. Nature and yields of these carbonyl products are discussed in terms of oxidation mechanisms involving the gas-phase reaction with ozone and OH radicals.

  4. Studies of gas phase ion/molecule reactions by Fourier transform ion cyclotron resonance mass spectrometry

    International Nuclear Information System (INIS)

    Kleingeld, J.C.

    1984-01-01

    An important field in which Fourier-transform ion cyclotron resonance has useful applications is that of gas phase ion chemistry, the subject of this thesis. First, the general picture of ion-molecule reactions in the gas phase is discussed. Next, some positive ion-molecule reactions are described, whereas the remaining chapters deal with negative ion-molecule reactions. Most of these studies have been performed using the FT-ICR method. Reactions involving H 3 O - and NH 4 - ions are described whereas the other chapters deal with larger organic complexes. (Auth.)

  5. The electron spectrum of UF6 recorded in the gas phase

    Science.gov (United States)

    Mârtensson, N.; Malmquist, P.-Å.; Svensson, S.; Johansson, B.

    1984-06-01

    Gas phase core and valence electron spectra from UF6, excited by AlKα monochromatized x rays, in the binding energy range 0-1000 eV are presented. It is shown that the AlKα excited valence electron spectrum can be used to reassign the highest occupied molecular orbital (HOMO) in UF6. Many-body effects on the core levels are discussed and core level lifetimes are determined. The shift between solid phase and gas phase electron binding energies for core lines is used to discuss the U5 f population in UF6.

  6. Ion Mobility Spectrometry-Mass Spectrometry Coupled with Gas-Phase Hydrogen/Deuterium Exchange for Metabolomics Analyses

    Science.gov (United States)

    Maleki, Hossein; Karanji, Ahmad K.; Majuta, Sandra; Maurer, Megan M.; Valentine, Stephen J.

    2018-02-01

    Ion mobility spectrometry-mass spectrometry (IMS-MS) in combination with gas-phase hydrogen/deuterium exchange (HDX) and collision-induced dissociation (CID) is evaluated as an analytical method for small-molecule standard and mixture characterization. Experiments show that compound ions exhibit unique HDX reactivities that can be used to distinguish different species. Additionally, it is shown that gas-phase HDX kinetics can be exploited to provide even further distinguishing capabilities by using different partial pressures of reagent gas. The relative HDX reactivity of a wide variety of molecules is discussed in light of the various molecular structures. Additionally, hydrogen accessibility scoring (HAS) and HDX kinetics modeling of candidate ( in silico) ion structures is utilized to estimate the relative ion conformer populations giving rise to specific HDX behavior. These data interpretation methods are discussed with a focus on developing predictive tools for HDX behavior. Finally, an example is provided in which ion mobility information is supplemented with HDX reactivity data to aid identification efforts of compounds in a metabolite extract.

  7. Real-Time Optical Monitoring of Flow Kinetics and Gas Phase Reactions Under High-Pressure OMCVD Conditions

    Science.gov (United States)

    Dietz, N.; McCall, S.; Bachmann, K. J.

    2001-01-01

    This contribution addresses the real-time optical characterization of gas flow and gas phase reactions as they play a crucial role for chemical vapor phase depositions utilizing elevated and high pressure chemical vapor deposition (HPCVD) conditions. The objectives of these experiments are to validate on the basis of results on real-time optical diagnostics process models simulation codes, and provide input parameter sets needed for analysis and control of chemical vapor deposition at elevated pressures. Access to microgravity is required to retain high pressure conditions of laminar flow, which is essential for successful acquisition and interpretation of the optical data. In this contribution, we describe the design and construction of the HPCVD system, which include access ports for various optical methods of real-time process monitoring and to analyze the initial stages of heteroepitaxy and steady-state growth in the different pressure ranges. To analyze the onset of turbulence, provisions are made for implementation of experimental methods for in-situ characterization of the nature of flow. This knowledge will be the basis for the design definition of experiments under microgravity, where gas flow conditions, gas phase and surface chemistry, might be analyzed by remote controlled real-time diagnostics tools, developed in this research project.

  8. Observing Proton Transfer Reactions Inside the MALDI Plume: Experimental and Theoretical Insight into MALDI Gas-Phase Reactions

    Science.gov (United States)

    Mirabelli, Mario F.; Zenobi, Renato

    2017-08-01

    We evaluated the contribution of gas-phase in-plume proton transfer reactions to the formation of protonated and deprotonated molecules in the MALDI process. A split sample holder was used to separately deposit two different samples, which avoids any mixing during sample preparation. The two samples were brought very close to each other and desorbed/ionized by the same laser pulse. By using a combination of deuterated and non-deuterated matrices, it was possible to observe exclusively in-plume proton transfer processes. The hydrogen/deuterium exchange (HDX) kinetics were evaluated by varying the delayed extraction (DE) time, allowing the desorbed ions and neutrals to interact inside the plume for a variable period of time before being extracted and detected. Quantum mechanical calculations showed that the HDX energy barriers are relatively low for such reactions, corroborating the importance of gas-phase proton transfer in the MALDI plume. The experimental results, supported by theoretical simulations, confirm that the plume is a very reactive environment, where HDX reactions could be observed from 0 ns up to 400 ns after the laser pulse. These results could be used to evaluate the relevance of previously proposed (and partially conflicting) ionization models for MALDI.

  9. Gas-phase thermal dissociation of uranium hexafluoride: Investigation by the technique of laser-powered homogeneous pyrolysis

    International Nuclear Information System (INIS)

    Bostick, W.D.; McCulla, W.H.; Trowbridge, L.D.

    1987-04-01

    In the gas-phase, uranium hexafluoride decomposes thermally in a quasi-unimolecular reaction to yield uranium pentafluoride and atomic fluorine. We have investigated this reaction using the relatively new technique of laser-powered homogeneous pyrolysis, in which a megawatt infrared laser is used to generate short pulses of high gas temperatures under strictly homogeneous conditions. In our investigation, SiF 4 is used as the sensitizer to absorb energy from a pulsed CO 2 laser and to transfer this energy by collisions with the reactant gas. Ethyl chloride is used as an external standard ''thermometer'' gas to permit estimation of the unimolecular reaction rate constants by a relative rate approach. When UF 6 is the reactant, CF 3 Cl is used as reagent to trap atomic fluorine reaction product, forming CF 4 as a stable indicator which is easily detected by infrared spectroscopy. Using these techniques, we estimate the UF 6 unimolecular reaction rate constant near the high-pressure limit. In the Appendix, we describe a computer program, written for the IBM PC, which predicts unimolecular rate constants based on the Rice-Ramsperger-Kassel theory. Parameterization of the theoretical model is discussed, and recommendations are made for ''appropriate'' input parameters for use in predicting the gas-phase unimolecular reaction rate for UF 6 as a function of temperature and gas composition and total pressure. 85 refs., 17 figs., 14 tabs

  10. Mathematical modeling of a fast-breeder-reactor generating unit

    International Nuclear Information System (INIS)

    Kim, V.E.; Golovach, E.A.; Senkin, V.I.

    1984-01-01

    Dynamics equations are given for a reactor, intermediate heat exchanger, steam generator, and turbogenerator. The dynamic characteristics of the generating unit are described when perturbations occur in grid frequency, turbine valves, and feedwater consumption

  11. Robust observer based control for axial offset in pressurized-water nuclear reactors based on the multipoint reactor model using Lyapunov approach

    Energy Technology Data Exchange (ETDEWEB)

    Zaidabadinejad, Majid; Ansarifar, Gholam Reza [Isfahan Univ. (Iran, Islamic Republic of). Dept. of Nuclear Engineering

    2017-11-15

    In nuclear reactor imbalance of axial power distribution induces xenon oscillations. These fluctuations must be maintained bounded within allowable limits. Otherwise, the nuclear power plant could become unstable. Therefore, bounded these oscillations is considered to be a restriction for the load following operation. Also, in order to design the nuclear reactor control systems, poisons concentrations, especially xenon must be accessible. But, physical measurement of these parameters is impossible. In this paper, for the first time, in order to estimate the axial xenon oscillations and ensures these oscillations are kept bounded within allowable limits during load-following operation, a robust observer based nonlinear control based on multipoint kinetics reactor model for pressurized-water nuclear reactors is presented. The reactor core is simulated based on the multi-point nuclear reactor model (neutronic and thermal-hydraulic). Simulation results are presented to demonstrate the effectiveness of the proposed observer based controller for the load-following operation.

  12. Integrated design approach of the pebble BeD modular reactor using models

    Energy Technology Data Exchange (ETDEWEB)

    Venter, Pieter J. [Pebble Bed Modular Reactor (Pty) Ltd., P.O. Box 9396, Centurion, 0046 (South Africa)]. E-mail: pieter.venter@pbmr.co.za; Mitchell, Mark N. [Pebble Bed Modular Reactor (Pty) Ltd., P.O. Box 9396, Centurion, 0046 (South Africa)

    2007-07-15

    The pebble bed modular reactor (PBMR) is the first pebble bed reactor that will be utilised in a high temperature direct Brayton cycle configuration. This implies that there are a number of unique features in the PBMR that extend from the German experience base. One of the challenges in the design of the PBMR is developing an understanding of the expected behaviour of the reactor through analyses and simulations and managing the integrated design process between the designers, the physicists and the analysts. This integrated design process is managed through model-based development work. Three-dimensional CAD models are constructed of the components and parts in the reactor. From the CAD models, CFD models, neutronic models, shielding models, FEM models and other thermodynamic models are derived. These models range from very simple models to extremely detailed and complex models. The models are used in legacy software as well as commercial off-the-shelf software. The different models are also used in code-to-code comparisons to verify the results. This paper will briefly discuss the different models and the interaction between the models, and how the models are used in the iterative design process that is used in the development of the reactor at PBMR.

  13. Integral Reactor Containment Condensation Model and Experimental Validation

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Qiao [Oregon State Univ., Corvallis, OR (United States); Corradini, Michael [Univ. of Wisconsin, Madison, WI (United States)

    2016-05-02

    This NEUP funded project, NEUP 12-3630, is for experimental, numerical and analytical studies on high-pressure steam condensation phenomena in a steel containment vessel connected to a water cooling tank, carried out at Oregon State University (OrSU) and the University of Wisconsin at Madison (UW-Madison). In the three years of investigation duration, following the original proposal, the planned tasks have been completed: (1) Performed a scaling study for the full pressure test facility applicable to the reference design for the condensation heat transfer process during design basis accidents (DBAs), modified the existing test facility to route the steady-state secondary steam flow into the high pressure containment for controllable condensation tests, and extended the operations at negative gage pressure conditions (OrSU). (2) Conducted a series of DBA and quasi-steady experiments using the full pressure test facility to provide a reliable high pressure condensation database (OrSU). (3) Analyzed experimental data and evaluated condensation model for the experimental conditions, and predicted the prototypic containment performance under accidental conditions (UW-Madison). A film flow model was developed for the scaling analysis, and the results suggest that the 1/3 scaled test facility covers large portion of laminar film flow, leading to a lower average heat transfer coefficient comparing to the prototypic value. Although it is conservative in reactor safety analysis, the significant reduction of heat transfer coefficient (50%) could under estimate the prototypic condensation heat transfer rate, resulting in inaccurate prediction of the decay heat removal capability. Further investigation is thus needed to quantify the scaling distortion for safety analysis code validation. Experimental investigations were performed in the existing MASLWR test facility at OrST with minor modifications. A total of 13 containment condensation tests were conducted for pressure

  14. Linear stability analysis of a nuclear reactor using the lumped model

    Directory of Open Access Journals (Sweden)

    Kale Vivek A.

    2016-01-01

    Full Text Available The stability analysis of a nuclear reactor is an important aspect in the design and operation of the reactor. A stable neutronic response to perturbations is essential from the safety point of view. In this paper, a general methodology has been developed for the linear stability analysis of nuclear reactors using the lumped reactor model. The reactor kinetics has been modelled using the point kinetics equations and the reactivity feedbacks from fuel, coolant and xenon have been modelled through the appropriate time dependent equations. These governing equations are linearized considering small perturbations in the reactor state around a steady operating point. The characteristic equation of the system is used to establish the stability zone of the reactor considering the reactivity coefficients as parameters. This methodology has been used to identify the stability region of a typical pressurized heavy water reactor. It is shown that the positive reactivity feedback from xenon narrows down the stability region. Further, it is observed that the neutron kinetics parameters (such as the number of delayed neutron precursor groups considered, the neutron generation time, the delayed neutron fractions, etc. do not have a significant influence on the location of the stability boundary. The stability boundary is largely influenced by the parameters governing the evolution of the fuel and coolant temperature and xenon concentration.

  15. ARMA modeling of stochastic processes in nuclear reactor with significant detection noise

    International Nuclear Information System (INIS)

    Zavaljevski, N.

    1992-01-01

    The theoretical basis of ARMA modelling of stochastic processes in nuclear reactor was presented in a previous paper, neglecting observational noise. The identification of real reactor data indicated that in some experiments the detection noise is significant. Thus a more rigorous theoretical modelling of stochastic processes in nuclear reactor is performed. Starting from the fundamental stochastic differential equations of the Langevin type for the interaction of the detector with neutron field, a new theoretical ARMA model is developed. preliminary identification results confirm the theoretical expectations. (author)

  16. Physical model study of neutron noise induced by vibration of reactor internals

    International Nuclear Information System (INIS)

    Liu Jinhui; Gu Fangyu

    1999-01-01

    The author presents a physical model of neutron noise induced by reactor internals vibration in frequency domain. Based on system control theory, the reactor dynamic equations are coupled with random vibration equation, and non-linear terms are also taken into accounted while treating the random vibration. Experiments carried out on a zero-power reactor show that the model can be used to describe dynamic character of neutron noise induced by internals' vibration. The model establishes a method to help to determine internals'vibration features, and to diagnosis anomalies through neutron noise

  17. Econometric modelling of certain nuclear power systems based on thermal and fast breeder reactors

    International Nuclear Information System (INIS)

    Pavelescu, M.; Pioaru, C.; Ursu, I.

    1988-01-01

    Certain known economic analysis models for a LMFBR fast breeder and CANDU thermal solitary reactors are presented, based on the concepts of discounting and levelization. These models are subsequently utilized as a basis for establishing an original model for the econometric analysis of certain thermal reactor systems or/and fast breeder reactors. Case studies are subsequently conducted with the systems: 1-CANDU, 2-LMFBR, 3-CANDU + LMFBR which enables us to draw certain interesting conclusions for a long range nuclear power policy. (author)

  18. Development of a model of the Danish research reactor DR3

    International Nuclear Information System (INIS)

    Nonboel, E.

    1985-12-01

    A 3-dimensional calculation model of the Danish research reactor DR3 has been developed. Demands of a more effective utilization of the reactor and its facilities has required a more detailed calculation tool than applied so far. A great deal of attention has been devoted to the treatment of the coarse control arms. The model has been tested against measurements with satisfying results. Furthermore the model has been used to analyse a proposal to a new core design called ring-core where 4 central fuel elements are replaced by 4 dummy elements with heavy water to increase the thermal flux in the center of the reactor. (author)

  19. Development of operator thinking model and its application to nuclear reactor plant operation system

    International Nuclear Information System (INIS)

    Miki, Tetsushi; Endou, Akira; Himeno, Yoshiaki

    1992-01-01

    At first, this paper presents the developing method of an operator thinking model and the outline of the developed model. In next, it describes the nuclear reactor plant operation system which has been developed based on this model. Finally, it has been confirmed that the method described in this paper is very effective in order to construct expert systems which replace the reactor operator's role with AI (artificial intelligence) systems. (author)

  20. Modelling of an adiabatic trickle-bed reactor with phase change

    DEFF Research Database (Denmark)

    Ramirez Castelan, Carlos Eduardo; Hidalgo-Vivas, Angelica; Brix, Jacob

    2017-01-01

    This paper describes a modelling approach of the behavior of trickle-bed reactors used for catalytic hydrotreating of oil fractions. A dynamic plug-flow heterogeneous one-dimensional adiabatic model was used to describe the main reactions present in the hydrotreating process: hydrodesulfurization......, hydrodenitrogenation, and hydrodearomatization. The model was solved using a finite differences scheme and was coupled with a flash calculation in ProII and thus, obtaining a simulation framework that can be generally used for such reactors....

  1. Thermal-Hydraulic Experiments and Modelling for Advanced Nuclear Reactor Systems

    Energy Technology Data Exchange (ETDEWEB)

    Song, C. H.; Chung, M. K.; Park, C. K. and others

    2005-04-15

    The objectives of the project are to study thermal hydraulic characteristics of reactor primary system for the verification of the reactor safety and to evaluate new safety concepts of new safety design features. To meet the research goal, several thermal hydraulic experiments were performed and related thermal hydraulic models were developed with the experimental data which were produced through the thermal hydraulic experiments. Followings are main research topics; - Multi-dimensional Phenomena in a Reactor Vessel Downcomer - Condensation Load and Thermal Mixing in the IRWST - Development of Thermal-Hydraulic Models for Two-Phase Flow - Development of Measurement Techniques for Two-Phase Flow - Supercritical Reactor T/H Characteristics Analysis From the above experimental and analytical studies, new safety design features of the advanced power reactors were verified and lots of the safety issues were also resolved.

  2. A model of microbial growth in a plug flow reactor with wall attachment.

    Science.gov (United States)

    Ballyk, M; Smith, H

    1999-05-01

    A mathematical model of microbial growth for limiting nutrient in a plug flow reactor which accounts for the colonization of the reactor wall surface by the microbes is formulated and studied analytically and numerically. It can be viewed as a model of the large intestine or of the fouling of a commercial bio-reactor or pipe flow. Two steady state regimes are identified, namely, the complete washout of the microbes from the reactor and the successful colonization of both the wall and bulk fluid by the microbes. Only one steady state is stable for any particular set of parameter values. Sharp and explicit conditions are given for the stability of each, and for the long term persistence of the bacteria in the reactor.

  3. Experimental and CFD investigation of gas phase freeboard combustion

    DEFF Research Database (Denmark)

    Andersen, Jimmy

    Reliable and accurate modeling capabilities for combustion systems are valuable tools for optimization of the combustion process. This work concerns primary precautions for reducing NO emissions, thereby abating the detrimental effects known as “acid rain”, and minimizing cost for flue gas...

  4. Structural identification of gas-phase biomolecules using infrared spectroscopy

    NARCIS (Netherlands)

    Bakker, J.M.

    2004-01-01

    Weak intra- and intermolecular interactions as well as subtle electronic effects can have a large influence on molecular structure. Infrared (IR) spectroscopy can be a useful tool to investigate these effects. In this thesis, the Free-Electron Laser FELIX is used to study several molecular model

  5. Modeling and Control of a Large Nuclear Reactor A Three-Time-Scale Approach

    CERN Document Server

    Shimjith, S R; Bandyopadhyay, B

    2013-01-01

    Control analysis and design of large nuclear reactors requires a suitable mathematical model representing the steady state and dynamic behavior of the reactor with reasonable accuracy. This task is, however, quite challenging because of several complex dynamic phenomena existing in a reactor. Quite often, the models developed would be of prohibitively large order, non-linear and of complex structure not readily amenable for control studies. Moreover, the existence of simultaneously occurring dynamic variations at different speeds makes the mathematical model susceptible to numerical ill-conditioning, inhibiting direct application of standard control techniques. This monograph introduces a technique for mathematical modeling of large nuclear reactors in the framework of multi-point kinetics, to obtain a comparatively smaller order model in standard state space form thus overcoming these difficulties. It further brings in innovative methods for controller design for systems exhibiting multi-time-scale property,...

  6. Modeling the electrochemistry of the primary circuits of light water reactors

    International Nuclear Information System (INIS)

    Bertuch, A.; Macdonald, D.D.; Pang, J.; Kriksunov, L.; Arioka, K.

    1994-01-01

    To model the corrosion behaviors of the heat transport circuits of light water reactors, a mixed potential model (NTM) has been developed and applied to both boiling water reactors (BWRs) and pressurized water reactors (PWRs). Using the data generated by the GE/UKEA-Harwell radiolysis model, electrochemical potentials (ECPs) have been calculated for the heat transport circuits of eight BWRs operating under hydrogen water chemistry (HWC). By modeling the corrosion behaviors of these reactors, the effectiveness of HWC at limiting IGSCC and IASCC can be determined. For simulating PWR primary circuits, a chemical-radiolysis model (developed by the authors) was used to generate input parameters for the MPM. Corrosion potentials of Type 304 and 316 SSs in PWR primary environments were calculated using the NTM and were found to be in good agreement with the corrosion potentials measured in the laboratory for simulated PWR primary environments

  7. Adaptive control using a hybrid-neural model: application to a polymerisation reactor

    Directory of Open Access Journals (Sweden)

    Cubillos F.

    2001-01-01

    Full Text Available This work presents the use of a hybrid-neural model for predictive control of a plug flow polymerisation reactor. The hybrid-neural model (HNM is based on fundamental conservation laws associated with a neural network (NN used to model the uncertain parameters. By simulations, the performance of this approach was studied for a peroxide-initiated styrene tubular reactor. The HNM was synthesised for a CSTR reactor with a radial basis function neural net (RBFN used to estimate the reaction rates recursively. The adaptive HNM was incorporated in two model predictive control strategies, a direct synthesis scheme and an optimum steady state scheme. Tests for servo and regulator control showed excellent behaviour following different setpoint variations, and rejecting perturbations. The good generalisation and training capacities of hybrid models, associated with the simplicity and robustness characteristics of the MPC formulations, make an attractive combination for the control of a polymerisation reactor.

  8. Mathematical modeling of upflow anaerobic sludge blanket (UASB) reactor treating domestic wastewater.

    Science.gov (United States)

    Elmitwalli, Tarek

    2013-01-01

    Although the upflow anaerobic sludge blanket (UASB) reactor has been widely applied for domestic wastewater treatment in many developing countries, there is no sufficient mathematical model for proper design and operation of the reactor. An empirical model based on non-linear regression was developed to represent the physical and chemical removal of suspended solids (SS) in the reactor. Moreover, a simplified dynamic model based on ADM1 and the empirical model for SS removal was developed for anaerobic digestion of the entrapped SS and dissolved matter in the wastewater. The empirical model showed that effluent suspended chemical oxygen demand (COD(ss)) concentration is directly proportional to the influent COD(ss) concentration and inversely proportional to both the hydraulic retention time (HRT) of the reactor and wastewater temperature. For obtaining sufficient COD(ss) removal, the HRT of the UASB reactor must be higher than 4 h, and higher HRT than 12 h slightly improved COD(ss) removal. The dynamic model results showed that the required time for filling the reactor with sludge mainly depends on influent total chemical oxygen demand (COD(t)) concentration and HRT. The influent COD(t) concentration, HRT and temperature play a crucial role on the performance of the reactor. The results indicated that shorter HRT is needed for optimization of COD(t) removal, as compared with optimization of COD(t) conversion to methane. Based on the model results, the design HRT of the UASB reactor should be selected based on the optimization of wastewater conversion and minimization of biodegradable SS accumulation in the sludge bed, not only based on COD removal, to guarantee a stable reactor performance.

  9. Development of a Reactor Model for Chemical Conversion of Lunar Regolith

    Science.gov (United States)

    Hegde, U.; Balasubramaniam, R.; Gokoglu, S.

    2009-01-01

    Lunar regolith will be used for a variety of purposes such as oxygen and propellant production and manufacture of various materials. The design and development of chemical conversion reactors for processing lunar regolith will require an understanding of the coupling among the chemical, mass and energy transport processes occurring at the length and time scales of the overall reactor with those occurring at the corresponding scales of the regolith particles. To this end, a coupled transport model is developed using, as an example, the reduction of ilmenite-containing regolith by a continuous flow of hydrogen in a flow-through reactor. The ilmenite conversion occurs on the surface and within the regolith particles. As the ilmenite reduction proceeds, the hydrogen in the reactor is consumed, and this, in turn, affects the conversion rate of the ilmenite in the particles. Several important quantities are identified as a result of the analysis. Reactor scale parameters include the void fraction (i.e., the fraction of the reactor volume not occupied by the regolith particles) and the residence time of hydrogen in the reactor. Particle scale quantities include the time for hydrogen to diffuse into the pores of the regolith particles and the chemical reaction time. The paper investigates the relationships between these quantities and their impact on the regolith conversion. Application of the model to various chemical reactor types, such as fluidized-bed, packed-bed, and rotary-bed configurations, are discussed.

  10. Chemical vapor deposition reactor. [providing uniform film thickness

    Science.gov (United States)

    Chern, S. S.; Maserjian, J. (Inventor)

    1977-01-01

    An improved chemical vapor deposition reactor is characterized by a vapor deposition chamber configured to substantially eliminate non-uniformities in films deposited on substrates by control of gas flow and removing gas phase reaction materials from the chamber. Uniformity in the thickness of films is produced by having reactive gases injected through multiple jets which are placed at uniformally distributed locations. Gas phase reaction materials are removed through an exhaust chimney which is positioned above the centrally located, heated pad or platform on which substrates are placed. A baffle is situated above the heated platform below the mouth of the chimney to prevent downdraft dispersion and scattering of gas phase reactant materials.

  11. A simulation Model of the Reactor Hall Ventilation and air Conditioning Systems of ETRR-2

    International Nuclear Information System (INIS)

    Abd El-Rahman, M.F.

    2004-01-01

    Although the conceptual design for any system differs from one designer to another. each of them aims to achieve the function of the system required. the ventilation and air conditioning system of reactors hall is one of those systems that really differs but always dose its function for which it is designed. thus, ventilation and air conditioning in some reactor hall constitute only one system whereas in some other ones, they are separate systems. the Egypt Research Reactor-2 (ETRR-2)represents the second type. most studies conducted on ventilation and air conditioning simulation models either in traditional building or for research rectors show that those models were not designed similarly to the model of the hall of ETRR-2 in which ventilation and air conditioning constitute two separate systems.besides, those studies experimented on ventilation and air conditioning simulation models of reactor building predict the temperature and humidity inside these buildings at certain outside condition and it is difficult to predict when the outside conditions are changed . also those studies do not discuss the influences of reactor power changes. therefore, the present work deals with a computational study backed by infield experimental measurements of the performance of the ventilation and air conditioning systems of reactor hall during normal operation at different outside conditions as well as at different levels of reactor power

  12. Modeling and temperature regulation of a thermally coupled reactor system via internal model control strategy

    Energy Technology Data Exchange (ETDEWEB)

    Lee, S.Y.; Coronella, C.J.; Bhadkamkar, A.S.; Seader, J.D. [Univ. of Utah, Salt Lake City, UT (United States). Dept. of Chemical and Fuels Engineering

    1993-12-01

    A two-stage, thermally coupled fluidized-bed reactor system has been developed for energy-efficient conversion of tar-sand bitumen to synthetic crude oil. Modeling and temperature control of a system are addressed in this study. A process model and transfer function are determined by a transient response technique and the reactor temperature are controlled by PI controllers with tuning settings determined by an internal model control (IMC) strategy. Using the IMC tuning method, sufficiently good control performance was experimentally observed without lengthy on-line tuning. It is shown that IMC strategy provides a means to directly use process knowledge to make a control decision. Although this control method allows for fine tuning by adjusting a single tuning parameter, it is not easy to determine the optimal value of this tuning parameter, which must be specified by the user. A novel method is presented to evaluate that parameter, which must be specified by the user. A novel method is presented to evaluate that parameter in this study. It was selected based on the magnitude of elements on the off-diagonal of the relative gain array to account for the effect of thermal coupling on control performance. It is shown that this method provides stable and fast control of reactor temperatures. By successfully decoupling the system, a simple method of extending the IMC tuning technique to multiinput/multioutput systems is obtained.

  13. Highly Selective Continuous Gas-Phase Methoxycarbonylation of Ethylene with Supported Ionic Liquid Phase (SILP) Catalysts

    DEFF Research Database (Denmark)

    Khokarale, Santosh Govind; Garcia Suárez, Eduardo José; Fehrmann, Rasmus

    2017-01-01

    Supported ionic liquid phase (SILP) technology was applied for the first time to the Pd-catalyzed continuous, gas-phase methoxycarbonylation of ethylene to selectively produce methyl propanoate (MP) in high yields. The influence of catalyst and reaction parameters such as, for example, ionic liquid...

  14. Humidity independent mass spectrometry for gas phase chemical analysis via ambient proton transfer reaction.

    Science.gov (United States)

    Zhu, Hongying; Huang, Guangming

    2015-03-31

    In this work, a humidity independent mass spectrometric method was developed for rapid analysis of gas phase chemicals. This method is based upon ambient proton transfer reaction between gas phase chemicals and charged water droplets, in a reaction chamber with nearly saturate humidity under atmospheric pressure. The humidity independent nature enables direct and rapid analysis of raw gas phase samples, avoiding time- and sample-consuming sample pretreatments in conventional mass spectrometry methods to control sample humidity. Acetone, benzene, toluene, ethylbenzene and meta-xylene were used to evaluate the analytical performance of present method. The limits of detection for benzene, toluene, ethylbenzene and meta-xylene are in the range of ∼0.1 to ∼0.3 ppbV; that of benzene is well below the present European Union permissible exposure limit for benzene vapor (5 μg m(-3), ∼1.44 ppbV), with linear ranges of approximately two orders of magnitude. The majority of the homemade device contains a stainless steel tube as reaction chamber and an ultrasonic humidifier as the source of charged water droplets, which makes this cheap device easy to assemble and facile to operate. In addition, potential application of this method was illustrated by the real time identification of raw gas phase chemicals released from plants at different physiological stages. Copyright © 2015 Elsevier B.V. All rights reserved.

  15. DFT study of the reactions of Mo and Mo with CO2 in gas phase

    Indian Academy of Sciences (India)

    Abstract. Density functional theory (DFT) calculations have been performed to explore the potential energy surfaces of C–O bond activation in CO2 molecule by gas-phase Mo. + cation and Mo atom, in order to better understanding the mechanism of second-row metal reacting with CO2. The minimum energy reaction path is.

  16. Gas-phase infrared spectra of cationized nitrogen-substituted polycyclic aromatic hydrocarbons

    NARCIS (Netherlands)

    Galué, Alvaro; Pirali, O.; Oomens, J.

    2010-01-01

    Gas-phase infrared spectra of several ionized nitrogen substituted polycyclic aromatic hydrocarbons (PANHs) have been recorded in the 600-1600 cm(-1) region via IR multiple-photon dissociation (IRMPD) spectroscopy. The UV photoionized PANH ions are trapped and isolated in a quadrupole ion trap where

  17. Electron Attachment to the Gas Phase DNA Bases Cytosine and Thymine

    Czech Academy of Sciences Publication Activity Database

    Denifl, S.; Ptasiňska, S.; Probst, M.; Hrušák, Jan; Scheier, P.; Märk, T. D.

    2004-01-01

    Roč. 108, č. 31 (2004), s. 6562-6569 ISSN 1089-5639 R&D Projects: GA ČR GA203/02/0737 Institutional research plan: CEZ:AV0Z4040901 Keywords : gas-phase * cytosine * thymine Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.639, year: 2004

  18. Gas-phase infrared spectra of cationized nitrogen-substituted polycyclic aromatic hydrocarbons

    NARCIS (Netherlands)

    Galué, H.A.; Pirali, O.; Oomens, J.

    2010-01-01

    Gas-phase infrared spectra of several ionized nitrogen substituted polycyclic aromatic hydrocarbons (PANHs) have been recorded in the 600-1600 cm-1 region via IR multiple-photon dissociation (IRMPD) spectroscopy. The UV photoionized PANH ions are trapped and isolated in a quadrupole ion trap where

  19. Gas-phase UF6 enrichment monitor for enrichment plant safeguards

    International Nuclear Information System (INIS)

    Strittmatter, R.B.; Tape, J.W.

    1980-03-01

    An in-line enrichment monitor is being developed to provide real-time enrichment data for the gas-phase UF 6 feed stream of an enrichment plant. The nondestructive gamma-ray assay method can be used to determine the enrichment of natural UF 6 with a relative precision of better than 1% for a wide range of pressures

  20. Gas-phase kinetics modifies the CCN activity of a biogenic SOA.

    Science.gov (United States)

    Vizenor, A E; Asa-Awuku, A A

    2018-02-28

    Our current knowledge of cloud condensation nuclei (CCN) activity and the hygroscopicity of secondary organic aerosol (SOA) depends on the particle size and composition, explicitly, the thermodynamic properties of the aerosol solute and subsequent interactions with water. Here, we examine the CCN activation of 3 SOA systems (2 biogenic single precursor and 1 mixed precursor SOA system) in relation to gas-phase decay. Specifically, the relationship between time, gas-phase precursor decay and CCN activity of 100 nm SOA is studied. The studied SOA systems exhibit a time-dependent growth of CCN activity at an instrument supersaturation of ∼0.2%. As such, we define a critical activation time, t 50 , above which a 100 nm SOA particle will activate. The critical activation time for isoprene, longifolene and a mixture of the two precursor SOA is 2.01 hours, 2.53 hours and 3.17 hours, respectively. The activation times are then predicted with gas-phase kinetic data inferred from measurements of precursor decay. The gas-phase prediction of t 50 agrees well with CCN measured t 50 (within 0.05 hours of the actual critical times) and suggests that the gas-to-particle phase partitioning may be more significant for SOA CCN prediction than previously thought.

  1. Multiple Multidentate Halogen Bonding in Solution, in the Solid State, and in the (Calculated) Gas Phase.

    Science.gov (United States)

    Jungbauer, Stefan H; Schindler, Severin; Herdtweck, Eberhardt; Keller, Sandro; Huber, Stefan M

    2015-09-21

    The binding properties of neutral halogen-bond donors (XB donors) bearing two multidentate Lewis acidic motifs toward halides were investigated. Employing polyfluorinated and polyiodinated terphenyl and quaterphenyl derivatives as anion receptors, we obtained X-ray crystallographic data of the adducts of three structurally related XB donors with tetraalkylammonium chloride, bromide, and iodide. The stability of these XB complexes in solution was determined by isothermal titration calorimetry (ITC), and the results were compared to X-ray analyses as well as to calculated binding patterns in the gas phase. Density functional theory (DFT) calculations on the gas-phase complexes indicated that the experimentally observed distortion of the XB donors during multiple multidentate binding can be reproduced in 1:1 complexes with halides, whereas adducts with two halides show a symmetric binding pattern in the gas phase that is markedly different from the solid state structures. Overall, this study demonstrates the limitations in the transferability of binding data between solid state, solution, and gas phase in the study of complex multidentate XB donors. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. The 'sticky business' of cleaning gas-phase membrane proteins: a detergent oriented perspective.

    Science.gov (United States)

    Borysik, Antoni J; Robinson, Carol V

    2012-11-14

    In recent years the properties of gas-phase detergent clusters have come under close scrutiny due in part to their participation in the analysis of intact membrane protein complexes by mass spectrometry. The detergent molecules that cover the protein complex are removed in the gas-phase by thermally agitating the ions by collision-induced dissociation. This process however, is not readily controlled and can frequently result in the disruption of protein structure. Improved methods of releasing proteins from detergent clusters are clearly required. To facilitate this the structural properties of detergent clusters along with the mechanistic details of their dissociation need to be understood. Pivotal to understanding the properties of gas-phase detergent clusters is the technique of ion mobility mass spectrometry. This technique can be used to assign polydisperse detergent clusters and provide information about their geometries and packing densities. In this article we consider the shapes of detergent clusters and show that these clusters possess geometries that are inconsistent with those in solution. We analyse the distributions of clusters in detail using tandem mass spectrometry and suggest that the mean charge of clusters formed from certain detergents is governed by electrostatic repulsion. We discuss the dissociation of detergent clusters and propose that detergent evaporation it a key process in the protection of protein complexes during high energy collisions in the gas-phase.

  3. How Pt nanoparticles affect TiO2-induced gas-phase photocatalytic oxidation reactions

    NARCIS (Netherlands)

    Fraters, B.D.; Amrollahi Buky, Rezvaneh; Mul, Guido

    2015-01-01

    The effect of Pt nanoparticles on the gas-phase photocatalytic oxidation activity of TiO2 is shown to be largely dependent on the molecular functionality of the substrate. We demonstrate that Pt nanoparticles decrease rates in photocatalytic oxidation of propane, whereas a strong beneficial effect

  4. Hydrogen-deuterium exchange reactions of carbanions with D2O in the gas phase

    International Nuclear Information System (INIS)

    Stewart, J.H.; Shapiro, R.H.; DePuy, C.H.; Bierbaum, V.M.

    1977-01-01

    Using the flowing afterglow technique, we have observed that carbanions participate in sequential deuterium exchange reactions with D 2 O in the gas phase. The extent of exchange is reported for 32 carbanions and the mechanism of the reaction is discussed. The usefulness of this phenomenon as a probe of the acidity and structure of anions is described

  5. Regio-Selective Intramolecular Hydrogen/Deuterium Exchange in Gas-Phase Electron Transfer Dissociation

    Science.gov (United States)

    Hamuro, Yoshitomo

    2017-05-01

    Protein backbone amide hydrogen/deuterium exchange mass spectrometry (HDX-MS) typically utilizes enzymatic digestion after the exchange reaction and before MS analysis to improve data resolution. Gas-phase fragmentation of a peptic fragment prior to MS analysis is a promising technique to further increase the resolution. The biggest technical challenge for this method is elimination of intramolecular hydrogen/deuterium exchange (scrambling) in the gas phase. The scrambling obscures the location of deuterium. Jørgensen's group pioneered a method to minimize the scrambling in gas-phase electron capture/transfer dissociation. Despite active investigation, the mechanism of hydrogen scrambling is not well-understood. The difficulty stems from the fact that the degree of hydrogen scrambling depends on instruments, various parameters of mass analysis, and peptide analyzed. In most hydrogen scrambling investigations, the hydrogen scrambling is measured by the percentage of scrambling in a whole molecule. This paper demonstrates that the degree of intramolecular hydrogen/deuterium exchange depends on the nature of exchangeable hydrogen sites. The deuterium on Tyr amide of neurotensin (9-13), Arg-Pro-Tyr-Ile-Leu, migrated significantly faster than that on Ile or Leu amides, indicating the loss of deuterium from the original sites is not mere randomization of hydrogen and deuterium but more site-specific phenomena. This more precise approach may help understand the mechanism of intramolecular hydrogen exchange and provide higher confidence for the parameter optimization to eliminate intramolecular hydrogen/deuterium exchange during gas-phase fragmentation.

  6. Supported Rh-phosphine complex catalysts for continuous gas-phase decarbonylation of aldehydes

    DEFF Research Database (Denmark)

    Malcho, Phillip; Garcia-Suarez, Eduardo J.; Mentzel, Uffe Vie

    2014-01-01

    Heterogeneous silica supported rhodium-phosphine complex catalysts are employed for the first time in the catalytic decarbonylation of aldehydes in continuous gas-phase. The reaction protocol is exemplified for the decarbonylation of p-tolualdehyde to toluene and further extended to other aromati...

  7. Gas phase ion chemistry of coumarins: ab initio calculations used to ...

    African Journals Online (AJOL)

    The gas phase ion chemistry of coumarins using electron ionization (EI), positive chemical ionization (PCI) and negative chemical ionization (NCI) in a time of flight and quadrupole mass spectrometer (qMS) coupled to a gas chromatograph is outlined. The observations in NCI mode were complimented with Ab initio ...

  8. DFT study of the reactions of Mo and Mo with CO 2 in gas phase

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 123; Issue 3. DFT study of the reactions of Mo and Mo+ with CO2 in gas phase. Deman Han Guoliang Dai Hao Chen Hua Yan Junyong Wu Chuanfeng Wang Aiguo Zhong. Volume 123 Issue 3 May 2011 pp 299-309 ...

  9. Gas-phase salt bridge interactions between glutamic acid and arginine

    NARCIS (Netherlands)

    Jaeqx, S.; Oomens, J.; Rijs, A.M.

    2013-01-01

    The gas-phase side chain-side chain (SC-SC) interaction and possible proton transfer between glutamic acid (Glu) and arginine (Arg) residues are studied under low-temperature conditions in an overall neutral peptide. Conformation-specific IR spectra, obtained with the free electron laser FELIX, in

  10. Gas-phase photoemission with soft x-rays: cross sections and angular distributions

    International Nuclear Information System (INIS)

    Shirley, D.A.; Kobrin, P.H.; Truesdale, C.M.; Lindle, D.W.; Ferrett, T.A.; Heimann, P.A.; Becker, U.; Kerkhoff, H.G.; Southworth, S.H.

    1983-09-01

    A summary is presented of typical gas-phase photoemission studies based on synchrotron radiation in the 50-5000 eV range, using beam lines at the Stanford Synchrotron Radiation Laboratory. Three topics are addressed: atomic inner-shell photoelectron cross sections and asymmetries, correlation peaks in rare gases, and core-level shape resonances in molecules

  11. Ab initio study of gas phase and water-assisted tautomerization of ...

    Indian Academy of Sciences (India)

    WINTEC

    Water-assisted tautomerization in maleimide and formamide showed that difference in energy barrier reduces to 2⋅83 kcal/mol from 10⋅41 kcal/mol (in gas phase) at B3LYP level, which resulted that maleimide readily undergoes tautomerization in water molecule. Keywords. Ab Initio calculations; maleimide; formamide; ...

  12. Imaging Molecular Structure through Femtosecond Photoelectron Diffraction on Aligned and Oriented Gas-Phase Molecules

    DEFF Research Database (Denmark)

    Boll, Rebecca; Rouzee, Arnaud; Adolph, Marcus

    2014-01-01

    This paper gives an account of our progress towards performing femtosecond time-resolved photoelectron diffraction on gas-phase molecules in a pump-probe setup combining optical lasers and an X-ray Free-Electron Laser. We present results of two experiments aimed at measuring photoelectron angular...

  13. Gas-phase advanced oxidation for effective, efficient in situ control of pollution

    DEFF Research Database (Denmark)

    Johnson, Matthew Stanley; Nilsson, Elna Johanna Kristina; Svensson, Erik Anders

    2014-01-01

    In this article, gas-phase advanced oxidation, a new method for pollution control building on the photo-oxidation and particle formation chemistry occurring in the atmosphere, is introduced and characterized. The process uses ozone and UV-C light to produce in situ radicals to oxidize pollution...

  14. Experimental and numerical investigation of gas phase freeboard combustion

    DEFF Research Database (Denmark)

    Andersen, Jimmy; Jensen, Peter Arendt; Hvid, S.L.

    2009-01-01

    In part 1 of the present work (10.1021/ef900752a), experimental data and computational fluid dynamics (CFD) modeling predictions for velocity field, temperatures, and major species were compared fora 50 kW axisymmetric, non-swirling natural gas Fired combustion setup, constructed to simulate...... approach with the De Soete global scheme and the combination of a skeletal combustion mechanism with the analytically reduced N scheme provided it reasonable agreement with the experimental data. Most of the tested ammonia oxidation schemes were able to qualitatively predict the trends in NO formation...... going from one operational case to the other, but the main combustion solution on which the ammonia oxidation was based proved to have a large impact on the quantitative NO prediction....

  15. Modelling the WWER-type reactor dynamics using a hybrid computer. Part 1

    International Nuclear Information System (INIS)

    Karpeta, C.

    Results of simulation studies into reactor and steam generator dynamics of a WWER type power plant are presented. Spatial kinetics of the reactor core is described by a nodal approximation to diffusion equations, xenon poisoning equations and heat transfer equations. The simulation of the reactor model dynamics was performed on a hybrid computer. Models of both a horizontal and a vertical steam generator were developed. The dynamics was investigated over a large range of power by computing the transients on a digital computer. (author)

  16. Hydrogeological and Groundwater Flow Model for C, K, L, and P Reactor Areas, Savannah River Site, Aiken, South Carolina

    International Nuclear Information System (INIS)

    Flach, G.P.

    1999-01-01

    A regional groundwater flow model encompassing approximately 100 mi 2 surrounding the C, K. L. and P reactor areas has been developed. The Reactor flow model is designed to meet the planning objectives outlined in the General Groundwater Strategy for Reactor Area Projects by providing a common framework for analyzing groundwater flow, contaminant migration and remedial alternatives within the Reactor Projects team of the Environmental Restoration Department

  17. Hydrogeological and Groundwater Flow Model for C, K, L, and P Reactor Areas, Savannah River Site, Aiken, South Carolina

    Energy Technology Data Exchange (ETDEWEB)

    Flach, G.P.

    1999-02-24

    A regional groundwater flow model encompassing approximately 100 mi{sup 2} surrounding the C, K. L. and P reactor areas has been developed. The Reactor flow model is designed to meet the planning objectives outlined in the General Groundwater Strategy for Reactor Area Projects by providing a common framework for analyzing groundwater flow, contaminant migration and remedial alternatives within the Reactor Projects team of the Environmental Restoration Department.

  18. Effects of non-unity Lewis number of gas-phase species in turbulent nonpremixed sooting flames

    KAUST Repository

    Attili, Antonio

    2016-02-13

    Turbulence statistics from two three-dimensional direct numerical simulations of planar n-heptane/air turbulent jets are compared to assess the effect of the gas-phase species diffusion model on flame dynamics and soot formation. The Reynolds number based on the initial jet width and velocity is around 15, 000, corresponding to a Taylor scale Reynolds number in the range 100 ≤ Reλ ≤ 150. In one simulation, multicomponent transport based on a mixture-averaged approach is employed, while in the other the gas-phase species Lewis numbers are set equal to unity. The statistics of temperature and major species obtained with the mixture-averaged formulation are very similar to those in the unity Lewis number case. In both cases, the statistics of temperature are captured with remarkable accuracy by a laminar flamelet model with unity Lewis numbers. On the contrary, a flamelet with a mixture-averaged diffusion model, which corresponds to the model used in the multi-component diffusion three-dimensional DNS, produces significant differences with respect to the DNS results. The total mass of soot precursors decreases by 20-30% with the unity Lewis number approximation, and their distribution is more homogeneous in space and time. Due to the non-linearity of the soot growth rate with respect to the precursors\\' concentration, the soot mass yield decreases by a factor of two. Being strongly affected by coagulation, soot number density is not altered significantly if the unity Lewis number model is used rather than the mixture-averaged diffusion. The dominant role of turbulent transport over differential diffusion effects is expected to become more pronounced for higher Reynolds numbers. © 2016 The Combustion Institute.

  19. A surrogate model for acid functional group conversion in alkyd reactor

    OpenAIRE

    Chigozie Francolins Uzoh; Okechukwu Dominic Onukwuli

    2016-01-01

    Due to lack of detailed kinetic model, the alkyd resin polymerization reactor problem has been a subject of extensive theoretical, simulation and experimental studies, given the demand of processes with better compromises between safety, productivity and quality, and the development of control methods. In this study, a novel linear integral kinetic model for the conversion of acid functional group have been developed for predicting the progress of the reaction in the alkyd batch reactor on th...

  20. Systemic model for the aid for operating of the reactor Siloe

    International Nuclear Information System (INIS)

    Royer, J.C.; Moulin, V.; Monge, F.

    1995-01-01

    The Service of the Reactor Siloe (CEA/DRN/DRE/SRS), fully aware of the abilities and knowledge of his teams in the field of research reactor operating, has undertaken a project of knowledge engineering in this domain. The following aims have been defined: knowledge capitalization for the installation in order to insure its perenniality and valorization, elaboration of a project for the aid of the reactor operators. This article deals with the different actions by the SRS to reach the aims: realization of a technical model for the operation of the Siloe reactor, development of a knowledge-based system for the aid for operating. These actions based on a knowledge engineering methodology, SAGACE, and using industrial tools will lead to an amelioration of the security and the operating of the Siloe reactor. (authors). 13 refs., 7 figs

  1. Optimization of a thermal power reactor by means of a non-linear programming model

    International Nuclear Information System (INIS)

    Pavelescu, M.; Dumitrescu, H.; Ghilea, S.

    1977-01-01

    The problem of optimizing a power reactor of the HWGCR type is dealt with. The reactor will be operated with a Roumanian vitroceramic fuel, essentially a mixture of UO 2 and SiO 2 , that has to meet a great number of irradiation behaviour and reliability requirements. The purpose of optimization is to find the optimum reactor structure for which fuel burnup during the first campaign is maximum with some restrictions on the reactor integral parameters, such as thermal power, fuel mass, and cell power density, as well as some lattice and cell parameters, e.g. the reactor radius and the fuel cell pitch. Due to the problem structure corresponding to a non-linear programming model the SUMT method has been used for solving it by means of the ORPN computing programme. (author)

  2. Gas-phase metalloprotein complexes interrogated by ion mobility-mass spectrometry

    Science.gov (United States)

    Faull, Peter A.; Korkeila, Karoliina E.; Kalapothakis, Jason M.; Gray, Andrew; McCullough, Bryan J.; Barran, Perdita E.

    2009-06-01

    Gas-phase biomolecular structure may be explored through a number of analytical techniques. Ion mobility-mass spectrometry (IM-MS) continues to prove itself as a sensitive and reliable bioanalytical tool for gas-phase structure determination due to intense study and development over the past 15 years. A vast amount of research interest, especially in protein and peptide conformational studies has generated a wealth of structural information for biological systems from small peptides to megadalton-sized biomolecules. In this work, linear low field IM-MS has been used to study gas-phase conformations and determine rotationally averaged collision cross-sections of three metalloproteins--cytochrome c, haemoglobin and calmodulin. Measurements have been performed on the MoQToF, a modified QToF 1 instrument (Micromass UK Ltd., Manchester, UK) modified in house. Gas-phase conformations and cross-sections of multimeric cytochrome c ions of the form [xM + nH+]n+ for x = 1-3 (monomer to trimer) have been successfully characterised and measured. We believe these to be the first reported collision cross-sections of higher order multimeric cytochrome c. Haemoglobin is investigated to obtain structural information on the associative mechanism of tetramer formation. Haemoglobin molecules, comprising apo- and holo-monomer chains, dimer and tetramer are transferred to the gas phase under a range of solution conditions. Structural information on the proposed critical intermediate, semi-haemoglobin, is reported. Cross-sections of the calcium binding protein calmodulin have been obtained under a range of calcium-bound conditions. Metalloprotein collision cross-sections from ion mobility measurements are compared with computationally derived values from published NMR and X-ray crystallography structural data. Finally we consider the change in the density of the experimentally measured rotationally averaged collision cross-section for compact geometries of the electrosprayed proteins.

  3. Modeling delayed neutron monitoring systems for fast breeder reactors

    International Nuclear Information System (INIS)

    Bunch, W.L.; Tang, E.L.

    1983-10-01

    The purpose of the present work was to develop a general expression relating the count rate of a delayed neutron monitoring system to the introduction rate of fission fragments into the sodium coolant of a fast breeder reactor. Most fast breeder reactors include a system for detecting the presence of breached fuel that permits contact between the sodium coolant and the mixed oxide fuel. These systems monitor for the presence of fission fragments in the sodium that emit delayed neutrons. For operational reasons, the goal is to relate the count rate of the delayed neutron monitor to the condition of the breach in order that appropriate action might be taken

  4. Ageing evaluation model of nuclear reactors structural elements

    International Nuclear Information System (INIS)

    Ziliukas, A.; Jutas, A.; Leisis, V.

    2002-01-01

    In this article the estimation of non-failure probability by random faults on the structural elements of nuclear reactors is presented. Ageing is certainly a significant factor in determining the limits of nuclear plant lifetime or life extensions. Usually the non failure probability rates failure intensity, which is characteristic for structural elements ageing in nuclear reactors. In practice the reliability is increased incorrectly because not all failures are fixed and cumulated. Therefore, the methodology with using the fine parameter of the failures flow is described. The comparison of non failure probability and failures flow is carried out. The calculation of these parameters in the practical example is shown too. (author)

  5. Update on Small Modular Reactors Dynamic System Modeling Tool: Web Application

    Energy Technology Data Exchange (ETDEWEB)

    Hale, Richard Edward [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Cetiner, Sacit M. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Fugate, David L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Batteh, John J [Modelon Corporation (Sweden); Tiller, Michael M. [Xogeny Corporation (United States)

    2015-01-01

    Previous reports focused on the development of component and system models as well as end-to-end system models using Modelica and Dymola for two advanced reactor architectures: (1) Advanced Liquid Metal Reactor and (2) fluoride high-temperature reactor (FHR). The focus of this report is the release of the first beta version of the web-based application for model use and collaboration, as well as an update on the FHR model. The web-based application allows novice users to configure end-to-end system models from preconfigured choices to investigate the instrumentation and controls implications of these designs and allows for the collaborative development of individual component models that can be benchmarked against test systems for potential inclusion in the model library. A description of this application is provided along with examples of its use and a listing and discussion of all the models that currently exist in the library.

  6. Evolution of Molecular and Atomic Gas Phases in the Milky Way

    Science.gov (United States)

    Koda, Jin; Scoville, Nick; Heyer, Mark

    2016-06-01

    We analyze radial and azimuthal variations of the phase balance between the molecular and atomic interstellar medium (ISM) in the Milky Way (MW) using archival CO(J = 1-0) and HI 21 cm data. In particular, the azimuthal variations—between the spiral arm and interarm regions—are analyzed without any explicit definition of the spiral arm locations. We show that the molecular gas mass fraction, I.e., {f}{{mol}}={{{Σ }}}{{{H}}2}/({{{Σ }}}{HI}+{{{Σ }}}{{{H}}2}), varies predominantly in the radial direction: starting from ˜ 100% at the center, remaining ≳ 50% to R˜ 6 {{kpc}} and decreasing to ˜10%-20% at R=8.5 {{kpc}} when averaged over the whole disk thickness (from ˜100% to ≳60%, then to ˜50% in the midplane). Azimuthal, arm-interarm variations are secondary: only ˜ 20% in the globally molecule-dominated inner MW, but becoming larger, ˜40%-50%, in the atom-dominated outskirts. This suggests that in the inner MW the gas remains highly molecular ({f}{{mol}}\\gt 50%) as it moves from an interarm region into a spiral arm and back into the next interarm region. Stellar feedback does not dissociate molecules much, and the coagulation and fragmentation of molecular clouds dominate the evolution of the ISM at these radii. The trend differs in the outskirts where the gas phase is globally atomic ({f}{{mol}}\\lt 50%). The HI and H2 phases cycle through spiral arm passage there. These different regimes of ISM evolution are also seen in external galaxies (e.g., the LMC, M33, and M51). We explain the radial gradient of {f}{{mol}} using a simple flow continuity model. The effects of spiral arms on this analysis are illustrated in the Appendix.

  7. Gas-phase dissociation study of erythrinian alkaloids by electrospray ionization mass spectrometry and computational methods.

    Science.gov (United States)

    Guaratini, T; Feitosa, L G P; Silva, D B; Lopes, N P; Lopes, J L C; Vessecchi, R

    2017-09-01

    Alkaloids from plants of the genus Erythrina display important biological activities, including anxiolytic action. Characterization of these alkaloids by mass spectrometry (MS) has contributed to the construction of a spectral library, has improved understanding of their structures and has supported the proposal of fragmentation mechanisms in light of density functional calculations. In this study, we have used low-resolution and high-resolution MS n analyses to investigate the fragmentation patterns of erythrinian alkaloids; we have employed the B3LYP/6-31+G(d,p) model to obtain their reactive sites. To suggest the fragmentation mechanism of these alkaloids, we have studied their protonation sites by density functional calculation, and we have obtained their molecular electrostatic potential map and their gas-phase basicity values. These analyses have indicated the most basic sites on the basis of the proton affinities of the nitrogen and oxygen atoms. The protonated molecules were generated by two major fragmentations, namely, neutral loss of CH 3 OH followed by elimination of H 2 O. High-resolution analysis confirmed elimination of NH 3 by comparison with the losses of H 2 and •CH 3 . NH 3 was eliminated from compounds that did not bear a substituent on ring C. The benzylic carbocation initiated the dissociation mechanism, and the first reaction involved charge transfer from a lone pair of electrons in the oxygen atoms. The second reaction consisted of ring contraction with loss of a CO molecule. The presence of hydroxy and epoxy groups could change the intensity or the occurrence of the fragmentation pathways. Given that erythrinian alkaloids are applied in therapeutics and are promising leads for the development of new drugs, the present results could aid identification of several analogues of these alkaloids in biological samples and advance pharmacokinetic studies of new plant derivatives based on MS n and MS/MS analyses. Copyright © 2017 John Wiley

  8. Gas-phase ion-mobility characterization of SAM-functionalized Au nanoparticles.

    Science.gov (United States)

    Tsai, D-H; Zangmeister, R A; Pease, L F; Tarlov, M J; Zachariah, M R

    2008-08-19

    We present results of a systematic examination of functionalized gold nanoparticles (Au-NPs) by electrospray-differential mobility analysis (ES-DMA). Commercially available, citrate-stabilized Au colloid solutions (10-60 nm) were sized using ES-DMA, from which changes in particle size of less than 0.3 nm were readily discerned. It was found that the formation of salt particles and the coating of Au-NPs by salt during the electrospray process can interfere with the mobility analysis, which required the development of sample preparation and data correction protocols to extract correct values for the Au-NP size. Formation of self-assembled monolayers (SAMs) of alkanethiol molecules on the Au-NP surface was detected from a change in particle mobility, which could be modeled to extract the surface packing density of SAMs. A gas-phase temperature-programmed desorption (TPD) kinetic study of SAMs on Au-NPs found the data to be consistent with a second-order Arrhenius-based rate law, yielding an Arrhenius factor of 1.0 x 10 (11) s (-1) and an activation energy approximately 105 kJ/mol. For the size range of SAM-modified Au-NP we considered, the effect of surface curvature on the energetics of binding of carboxylic acid terminated SAMs is evidently negligible, with binding energies determined by TPD agreeing with those reported for the same SAMs on planar surfaces. This study suggests that the ES-DMA can be added to the tool set of characterization methods used to study the structure and properties of coated nanoparticles.

  9. [Flow model of internal-loop granular sludge bed nitrifying reactor].

    Science.gov (United States)

    Lu, Gang; Zheng, Ping

    2003-11-01

    Internal-loop granular sludge bed nitrifying reactor is a new type of aerobic nitrifying equipment and has shown a good potential for nitrification. To study the flow pattern and construct the flow model, the tracer tests were performed using pulse stimulus-response technique. Based on the experimental results, the flow pattern in the settling section and the circulating section of reactor were analyzed by axial dispersion model and tank-in-series model, respectively. The dispersion number D/uL of 0.00148 in the settling section indicates that its flow pattern is similar to plug flow reactor (PFR), and the series number N of 1.021 in the circulating section indicates that its flow pattern is similar to continuously stirred tank reactor (CSTR). During steady state, the theoretic hydraulic retention time is 360 min, and the actual hydraulic retention time is 341.2 min. The percentage of dead space in the reactor is 5.22%, thereinto the dead space caused by biomass (db ) is 0.75 % and the hydraulic dead space (dh) is 4.47%, which shows that the structural performance of the reactor is excellent. Based on the experiments and analysis, a model of CSTR and PFR in series was constructed. The actual hydraulic retention time distribution of the reactor is in good agreement with the model predictions. Since the relative error between them is 8.56%, the model is accurate to describe the flow pattern. The results have laid a foundation for the kinetic model of the reactor and will be helpful for its design and operation.

  10. Source reconciliation of atmospheric gas-phase and particle-phase pollutants during a severe photochemical smog episode.

    Science.gov (United States)

    Schauer, James J; Fraser, Matthew P; Cass, Glen R; Simoneit, Bernd R T

    2002-09-01

    A comprehensive organic compound-based receptor model is developed that can simultaneously apportion the source contributions to atmospheric gas-phase organic compounds, semivolatile organic compounds, fine particle organic compounds, and fine particle mass. The model is applied to ambient data collected at four sites in the south coast region of California during a severe summertime photochemical smog episode, where the model determines the direct primary contributions to atmospheric pollutants from 11 distinct air pollution source types. The 11 sources included in the model are gasoline-powered motor vehicle exhaust, diesel engine exhaust, whole gasoline vapors, gasoline headspace vapors, organic solvent vapors, whole diesel fuel, paved road dust, tire wear debris, meat cooking exhaust, natural gas leakage, and vegetative detritus. Gasoline engine exhaust plus whole gasoline vapors are the predominant sources of volatile organic gases, while gasoline and diesel engine exhaust plus diesel fuel vapors dominate the emissions of semivolatile organic compounds from these sources during the episode studied at all four air monitoring sites. The atmospheric fine particle organic compound mass was composed of noticeable contributions from gasoline-powered motor vehicle exhaust, diesel engine exhaust, meat cooking, and paved road dust with smaller but quantifiable contributions from vegetative detritus and tire wear debris. In addition, secondary organic aerosol, which is formed from the low-vapor pressure products of gas-phase chemical reactions, is found to be a major source of fine particle organic compound mass under the severe photochemical smog conditions studied here. The concentrations of secondary organic aerosol calculated in the present study are compared with previous fine particle source apportionment results for less intense photochemical smog conditions. It is shown that estimated secondary organic aerosol concentrations correlate fairly well with the

  11. COMPUTATIONAL AND EXPERIMENTAL MODELING OF SLURRY BUBBLE COLUMN REACTORS

    Energy Technology Data Exchange (ETDEWEB)

    Paul C.K. Lam; Isaac K. Gamwo; Dimitri Gidaspow

    2002-05-01

    The objective of this study was to develop a predictive experimentally verified computational fluid dynamics (CFD) model for gas-liquid-solid flow. A three dimensional transient computer code for the coupled Navier-Stokes equations for each phase was developed and is appended in this report. The principal input into the model is the viscosity of the particulate phase which was determined from a measurement of the random kinetic energy of the 800 micron glass beads and a Brookfield viscometer. The details are presented in the attached paper titled ''CFD Simulation of Flow and Turbulence in a Slurry Bubble Column''. This phase of the work is in press in a referred journal (AIChE Journal, 2002) and was presented at the Fourth International Conference on Multiphase Flow (ICMF 2001) in New Orleans, May 27-June 1, 2001 (Paper No. 909). The computed time averaged particle velocities and concentrations agree with Particle Image Velocimetry (PIV) measurements of velocities and concentrations, obtained using a combination of gamma-ray and X-ray densitometers, in a slurry bubble column, operated in the bubbly-coalesced fluidization regime with continuous flow of water. Both the experiment and the simulation show a down-flow of particles in the center of the column and up-flow near the walls and nearly uniform particle concentration. Normal and shear Reynolds stresses were constructed from the computed instantaneous particle velocities. The PIV measurement and the simulation produced instantaneous particle velocities. The PIV measurement and the simulation produced similar nearly flat horizontal profiles of turbulent kinetic energy of particles. To better understand turbulence we studied fluidization in a liquid-solid bed. This work was also presented at the Fourth International Conference on Multiphase Flow (ICMF 2001, Paper No. 910). To understand turbulence in risers, measurements were done in the IIT riser with 530 micron glass beads using a PIV

  12. Modelling of sludge blanket height and flow pattern in UASB reactors treating municipal wastewater

    International Nuclear Information System (INIS)

    Singh, K.S.; Viraraghavan, T.

    2002-01-01

    Two upflow anaerobic sludge blanket (UASB) reactors were started-up and operated for approximately 900 days to examine the feasibility of treating municipal wastewater under low temperature conditions. A modified solid distribution model was formulated by incorporating the variation of biogas production rate with a change in temperature. This model was used to optimize the sludge blanket height of UASB reactors for an effective operation of gas-liquid-solid (GLS) separation device. This model was found to simulate well the solid distribution as confirmed experimental observation of solid profile along the height of the reactor. Mathematical analysis of tracer curves indicated the presence of a mixed type of flow pattern in the sludge-bed zone of the reactor. It was found that the dead-zone and by-pass flow fraction were impacted by the change in operating temperatures. (author)

  13. Ozone absorption in a mechanically stirred reactor

    Directory of Open Access Journals (Sweden)

    LJILJANA TAKIC

    2007-08-01

    Full Text Available Ozone absorption in water was investigated in a mechanically stirred reactor, using both the semi-batch and continuous mode of operation. A model for the precise determination of the volumetric mass transfer coefficient in open tanks without the necessity of the measurement the ozone concentration in the outlet gas was developed. It was found that slow ozone reactions in the liquid phase, including the decomposition of ozone, can be regarded as one pseudo-first order reaction. Under the examined operating conditions, the liquid phase was completely mixed, while mixing in a gas phase can be described as plug flow. The volumetric mass transfer coefficient was found to vary with the square of the impeller speed.

  14. 3D CAD model of the subcritical nuclear reactor of IPN; Modelo CAD 3D del reactor nuclear subcritico del IPN

    Energy Technology Data Exchange (ETDEWEB)

    Pahuamba V, F. de J.; Delfin L, A.; Gomez T, A. [ININ, Carretera Mexico-Toluca s/n, 52750 Ocoyoacac, Estado de Mexico (Mexico); Ibarra R, G.; Del Valle G, E.; Sanchez R, A., E-mail: narehc@hotmail.com [IPN, Escuela Superior de Fisica y Matematicas, Av. IPN, Edif. 9, Unidad Profesional Adolfo Lopez Mateos, San Pedro Zacatenco, 07738 Ciudad de Mexico (Mexico)

    2016-09-15

    The three-dimensional (3D) CAD model of the subcritical reactor Chicago model 9000 of Instituto Politecnico Nacional (IPN) allows obtaining a 3D view with the dimensions of each of its components, such as: natural uranium cylindrical rods, fuel elements, hexagonal reactor core arrangement, cylindrical stainless steel tank containing the core, fuel element support grids and reactor water cleaning system. As a starting point for the development of the model, the Chicago model 9000 subcritical reactor manual provided by the manufacturer was used, the measurement and verification of the components to adapt the geometric, physical and mechanical characteristics was carried out and materials standards were used to obtain a design that allows to elaborate a new manual according to the specifications. In addition, the 3D models of the building of the Advanced Physics Laboratory, neutron generator, cobalt source and the corridors connecting to the subcritical reactor facility were developed, allowing an animated ride, developed by computer-aided design software. The manual provided by the company Nuclear Chicago, dates from the year 1959 and presents diverse deviations in the design and dimensions of the reactor components. The model developed; in addition to supporting the development of the new manual represents a learning tool to visualize the reactor components. (Author)

  15. Demonstrations and verification of debris bed models in the MEDICI reactor cavity code

    International Nuclear Information System (INIS)

    Trebilcock, W.R.; Bergeron, K.D.; Gorham-Bergeron, E.D.

    1984-01-01

    The MEDICI reactor cavity model is under development at Sandia National Laboratories to provide a simple but realistic treatment of ex-vessel severe accident phenomena. Several demonstration cases have been run and are discussed as illustrations of the model's capabilities. Verification of the model with experiments has supplied confidence in the model

  16. Generation, Detection and characterization of Gas-Phase Transition Metal containing Molecules

    Energy Technology Data Exchange (ETDEWEB)

    Steimle, Timothy [Arizona State Univ., Tempe, AZ (United States)

    2015-12-15

    The objective of this project was to generate, detect, and characterize small, gas-phase, metal containing molecules. In addition to being relevant to high temperature chemical environments (e.g. plasmas and combustion), gas-phase experiments on metal containing molecules serve as the most direct link to a molecular-level theoretical model for catalysis. Catalysis (i.e. the addition of a small about of recoverable material to control the rate and direction of a chemical reaction) is critical to the petroleum and pharmaceutical industries as well as environmental remediation. Currently, the majority of catalytic materials are based on very expensive metals such as platinum (Pt), palladium (Pd), iridium (Ir,) rhenium (Re), and rhodium (Rh). For example, the catalyst used for converting linear hydrocarbon molecules (e.g. hexane) to cyclic molecules (e.g. cyclohexane) is a mixture of Pt and Re suspended on alumina. It enables straight chain alkanes to be converted into branched-chain alkanes, cyclohexanes and aromatic hydrocarbons which are used, amongst other things, to enhance the octane number of petrol. A second example is the heterogeneous catalysis used in automobile exhaust systems to: a) decrease nitrogen oxide; b) reduce carbon monoxide; and c) oxidize unburned hydrocarbons. The exhaust is vented through a high-surface area chamber lined with Pt, Pd, and Rh. For example, the carbon monoxide is catalytically converted to carbon dioxide by reaction with oxygen. The research results from this work have been published in readily accessible journals1-28. The ground and excited electronic state properties of small metal containing molecules that we determine were: a) electronic state distributions and lifetimes, b) vibrational frequencies, c) bond lengths and angles, d) hyperfine interactions, e) permanent electric dipole moments, mel, and f) magnetic dipoles, μm. In general terms, μel, gives insight into the charge distribution and mm into

  17. Density-driven transport of gas phase chemicals in unsaturated soils.

    Science.gov (United States)

    Fen, Chiu-Shia; Sun, Yong-Tai; Cheng, Yuen; Chen, Yuanchin; Yang, Whaiwan; Pan, Changtai

    2018-01-01

    Variations of gas phase density are responsible for advective and diffusive transports of organic vapors in unsaturated soils. Laboratory experiments were conducted to explore dense gas transport (sulfur hexafluoride, SF 6 ) from different source densities through a nitrogen gas-dry soil column. Gas pressures and SF 6 densities at transient state were measured along the soil column for three transport configurations (horizontal, vertically upward and vertically downward transport). These measurements and others reported in the literature were compared with simulation results obtained from two models based on different diffusion approaches: the dusty gas model (DGM) equations and a Fickian-type molar fraction-based diffusion expression. The results show that the DGM and Fickian-based models predicted similar dense gas density profiles which matched the measured data well for horizontal transport of dense gas at low to high source densities, despite the pressure variations predicted in the soil column were opposite to the measurements. The pressure evolutions predicted by both models were in trend similar to the measured ones for vertical transport of dense gas. However, differences between the dense gas densities predicted by the DGM and Fickian-based models were discernible for vertically upward transport of dense gas even at low source densities, as the DGM-based predictions matched the measured data better than the Fickian results did. For vertically downward transport, the dense gas densities predicted by both models were not greatly different from our experimental measurements, but substantially greater than the observations obtained from the literature, especially at high source densities. Further research will be necessary for exploring factors affecting downward transport of dense gas in soil columns. Use of the measured data to compute flux components of SF 6 showed that the magnitudes of diffusive flux component based on the Fickian-type diffusion

  18. Modelling of a recycling sludge bed reactor using AQUASIM: reprint ...

    African Journals Online (AJOL)

    The hydrodynamic processes taking place in the RSBR have been simulated using a system of mixed reactors connected by water flow and mass flux streams. Trends obtained from varying the hydraulic retention time, the sludge recycle ratio, and the feed COD: SO42- ratio allow for identification of the critical biological ...

  19. Modelling of a falling sludge bed reactor using AQUASIM | Ristow ...

    African Journals Online (AJOL)

    The falling sludge bed reactor (FSBR) allows for increased solids retention time, resulting in greater substrate conversion for all particulate degradation and biological reactions. The purpose of the FSBR is to hydrolyse primary settled sewage (PSS). Soluble products are then used for the biological treatment of acid mine ...

  20. Advanced High-Temperature Reactor Dynamic System Model Development: April 2012 Status

    Energy Technology Data Exchange (ETDEWEB)

    Qualls, A L; Cetiner, M S; Wilson, Jr, T L

    2012-04-30

    The Advanced High-Temperature Reactor (AHTR) is a large-output fluoride-salt-cooled high-temperature reactor (FHR). An early-phase preconceptual design of a 1500 MW(e) power plant was developed in 2011 [Refs. 1 and 2]. An updated version of this plant is shown as Fig. 1. FHRs feature low-pressure liquid fluoride salt cooling, coated-particle fuel, a high-temperature power cycle, and fully passive decay heat rejection. The AHTR is designed to be a “walk away” reactor that requires no action to prevent large off-site releases following even severe reactor accidents. This report describes the development of dynamic system models used to further the AHTR design toward that goal. These models predict system response during warmup, startup, normal operation, and limited off-normal operating conditions. Severe accidents that include a loss-of-fluid inventory are not currently modeled. The scope of the models is limited to the plant power system, including the reactor, the primary and intermediate heat transport systems, the power conversion system, and safety-related or auxiliary heat removal systems. The primary coolant system, the intermediate heat transport system and the reactor building structure surrounding them are shown in Fig. 2. These systems are modeled in the most detail because the passive interaction of the primary system with the surrounding structure and heat removal systems, and ultimately the environment, protects the reactor fuel and the vessel from damage during severe reactor transients. The reactor silo also plays an important role during system warmup. The dynamic system modeling tools predict system performance and response. The goal is to accurately predict temperatures and pressures within the primary, intermediate, and power conversion systems and to study the impacts of design changes on those responses. The models are design tools and are not intended to be used in reactor qualification. The important details to capture in the primary

  1. Dynamic analysis of reactor containment building using axisymmetric finite element model

    International Nuclear Information System (INIS)

    Thakkar, S.K.; Dubey, R.N.

    1989-01-01

    The structural safety of nuclear reactor building during earthquake is of great importance in view of possibility of radiation hazards. The rational evaluation of forces and displacements in various portions of structure and foundation during strong ground motion is most important for safe performance and economic design of the reactor building. The accuracy of results of dynamic analysis is naturally dependent on the type of mathematical model employed. Three types of mathematical models are employed for dynamic analysis of reactor building beam model axisymmetric finite element model and three dimensional model. In this paper emphasis is laid on axisymmetric model. This model of containment building is considered a reinfinement over conventional beam model of the structure. The nuclear reactor building on a rocky foundation is considered herein. The foundation-structure interaction is relatively less in this condition. The objective of the paper is to highlight the significance of modelling of non-axisymmetric portion of building, such as reactor internals by equivalent axisymmetric body, on the structural response of the building

  2. Modeling of ethylbenzene dehydrogenation kinetics process taking into account deactivation of catalyst bed of the reactor

    Directory of Open Access Journals (Sweden)

    V. K. Bityukov

    2017-01-01

    Full Text Available Styrene synthesis process occurring in a two-stage continuous adiabatic reactor is a complex chemical engineering system. It is characterized by indeterminacy, nonstationarity and occurs in permanent uncontrolled disturbances. Therefore, the task of developing the predictive control system of the main product concentration of the dehydrogenation reaction - styrene to maintain this value within a predetermined range throughout the period of operation is important. This solution is impossible without the development of the process model on the basis of the kinetic revised scheme, taking into account the drop of the reactor catalytic bed activity due to coke formation on the surface. The article justifies and proposes: the drop changes dependence of catalyst bed activity as a time of reactor block operation function and improved model of chemical reactions kinetics. The synthesized mathematical model of the process is a system of ordinary differential equations and allows you: to calculate the concentration profiles of reaction mixture components during the passage of the charge through the adiabatic reactor stage, to determine the contact gas composition at the outlet of the reactor stages throughout the cycle of catalytic system, taking into account temperature changes and drop of the catalyst bed activity. The compensation of the decreased catalyst bed activity is carried out by raising the temperature in the reactor block for the duration of the operation. The estimation of the values of chemical reactions rate constants, as well as the calculation and analysis of the main and by-products concentrations of dehydrogenation reactions at the outlet of the reactor plant is curried out. Simulation results show that the change of temperature of the reactor, carried out by the exponential law considering deactivation of the catalyst bed allows the yield in a given range of technological regulations throughout the operation cycle of the reactor block.

  3. Analyses and testing of model prestressed concrete reactor vessels with built-in planes of weakness

    International Nuclear Information System (INIS)

    Dawson, P.; Paton, A.A.; Fleischer, C.C.

    1990-01-01

    This paper describes the design, construction, analyses and testing of two small scale, single cavity prestressed concrete reactor vessel models, one without planes of weakness and one with planes of weakness immediately behind the cavity liner. This work was carried out to extend a previous study which had suggested the likely feasibility of constructing regions of prestressed concrete reactor vessels and biological shields, which become activated, using easily removable blocks, separated by a suitable membrane. The paper describes the results obtained and concludes that the planes of weakness concept could offer a means of facilitating the dismantling of activated regions of prestressed concrete reactor vessels, biological shields and similar types of structure. (author)

  4. Dispersed plug flow model for upflow anaerobic sludge bed reactors with focus on granular sludge dynamics.

    Science.gov (United States)

    Kalyuzhnyi, Sergey V; Fedorovich, Vyacheslav V; Lens, Piet

    2006-03-01

    A new approach to model upflow anaerobic sludge bed (UASB)-reactors, referred to as a one-dimensional dispersed plug flow model, was developed. This model focusses on the granular sludge dynamics along the reactor height, based on the balance between dispersion, sedimentation and convection using one-dimensional (with regard to reactor height) equations. A universal description of both the fluid hydrodynamics and granular sludge dynamics was elaborated by applying known physical laws and empirical relations derived from experimental observations. In addition, the developed model includes: (1) multiple-reaction stoichiometry, (2) microbial growth kinetics, (3) equilibrium chemistry in the liquid phase, (4) major solid-liquid-gas interactions, and (5) material balances for dissolved and solid components along the reactor height. The integrated model has been validated with a set of experimental data on the start-up, operation performance, sludge dynamics, and solute intermediate concentration profiles of a UASB reactor treating cheese whey [Yan et al. (1989) Biol Wastes 27:289-305; Yan et al. (1993) Biotechnol Bioeng 41:700-706]. A sensitivity analysis of the model, performed with regard to the seed sludge characteristics and the key model parameters, showed that the output of the dispersed plug flow model was most influenced by the sludge settleability characteristics and the growth properties (especially mu(m)) of both protein-degrading bacteria and acetotrophic methanogens.

  5. Generation and mid-IR measurement of a gas-phase to predict security parameters of aviation jet fuel.

    Science.gov (United States)

    Gómez-Carracedo, M P; Andrade, J M; Calviño, M A; Prada, D; Fernández, E; Muniategui, S

    2003-07-27

    The worldwide use of kerosene as aviation jet fuel makes its safety considerations of most importance not only for aircraft security but for the workers' health (chronic and/or acute exposure). As most kerosene risks come from its vapours, this work focuses on predicting seven characteristics (flash point, freezing point, % of aromatics and four distillation points) which assess its potential hazards. Two experimental devices were implemented in order to, first, generate a kerosene vapour phase and, then, to measure its mid-IR spectrum. All the working conditions required to generate the gas phase were optimised either in a univariate or a multivariate (SIMPLEX) approach. Next, multivariate prediction models were deployed using partial least squares regression and it was found that both the average prediction errors and precision parameters were satisfactory, almost always well below the reference figures.

  6. Can Supported Reduced Vanadium Oxides form H2from CH3OH? A Computational Gas-Phase Mechanistic Study.

    Science.gov (United States)

    González-Navarrete, Patricio; Andrés, Juan; Calatayud, Monica

    2018-02-01

    A detailed density functional theory study is presented to clarify the mechanistic aspects of the methanol (CH 3 OH) dehydrogenation process to yield hydrogen (H 2 ) and formaldehyde (CH 2 O). A gas-phase vanadium oxide cluster is used as a model system to represent reduced V(III) oxides supported on TiO 2 catalyst. The theoretical results provide a complete scenario, involving several reaction pathways in which different methanol adsorption sites are considered, with presence of hydride and methoxide intermediates. Methanol dissociative adsorption process is both kinetically and thermodynamically feasible on V-O-Ti and V═O sites, and it might lead to form hydride species with interesting catalytic reactivity. The formation of H 2 and CH 2 O on reduced vanadium sites, V(III), is found to be more favorable than for oxidized vanadium species, V(V), taking place along energy barriers of 29.9 and 41.0 kcal/mol, respectively.

  7. Trimethyl(phenylsilane — a precursor for gas phase processes of SiCx:H film deposition: Synthesis and characterization

    Directory of Open Access Journals (Sweden)

    Evgeniya N. Ermakova

    2015-12-01

    Full Text Available The technique of synthesis and purification of trimethyl(phenylsilane PhSiMe3, allowing to obtain the product with high yield. Individuality of the product was confirmed by elemental analysis for C, H, Si was developed. IR, UV and 1H NMR-spectroscopic studies were used to define its spectral characteristics. Complex thermal analysis and thermogravimetry defined thermoanalytical behavior of PhSiMe3 in an inert atmosphere. Tensimetric studies have shown that the compound has sufficient volatility and thermal stability for use as a precursor in the process of chemical vapor deposition (CVD. The composition and temperature limits of the possible crystalline phase complexes in equilibrium with the gas phase of different composition has been determined by method of thermodynamic modeling. Calculated CVD diagrams allow us to select the optimal conditions of film deposition. The possibility of using trimethyl(phenylsilane in CVD processes for producing dielectric films of hydrogenated silicon carbide has been demonstrated.

  8. Exercise in completing design information questionnaire for model research reactor: model description, notes, questionnaire

    International Nuclear Information System (INIS)

    Bellinger, J.; Ho, T.

    1989-01-01

    The document which defines the inspection measures which the IAEA can deploy at any given nuclear facility is known as the Facility Attachment. For the Agency to negotiate an effective Facility Attachment it must have available certain design information, including the facility's identity, capacity and location; the form, location and flow of nuclear material and the layout of important items of equipment; and a description of the features and procedures relating to nuclear material accountancy, containment and surveillance. In practice such information is solicited in a format, standardized for each facility type, known as the Design Information Questionnaire or the D.I.Q. The nuclear activities used as a model in this course are those of a fictitious country called Pacifica. These nuclear activities bear some resemblance to those at the Australian Atomic Energy Commission's Research Establishment at Lucas Heights. Specifically, Pacifica has a 10 MW heavy water cooled and moderated research reactor using enriched uranium fuel which is very similar to the HIFAR reactor. The reactor and the associated laboratories are described and the Design Information Questionnaire for them is completed. figs., tabs

  9. A model for a countercurrent gas—solid—solid trickle flow reactor for equilibrium reactions. The methanol synthesis

    NARCIS (Netherlands)

    Westerterp, K.R.; Kuczynski, M.

    1987-01-01

    The theoretical background for a novel, countercurrent gas—solid—solid trickle flow reactor for equilibrium gas reactions is presented. A one-dimensional, steady-state reactor model is developed. The influence of the various process parameters on the reactor performance is discussed. The physical

  10. Isolator arrangement design and 3D solid modeling for KALIMER reactor building

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Jae Han; Yoo, Bong; Koo, G. H. [Korea Atomic Energy Research Institute, Taejeon (Korea)

    2000-03-01

    The axial loads on the isolators under upper basemat of KALIMER reactor building vary according to the weight distribution of reactor building, so the unbalanced deflection and the stresses can be occurred on upper basemat supported by isolators. For evaluating the phenomena, the axial forces on the isolators are calculated using the finite element model of reactor building and isolators. Optimal design study of isolator arrangement is performed, and the structural integrity of isolators and upper basemat is evaluated. For the concept design of KALIMER building, 3-dimensional solid models using IDEAS program are built and some design modifications for reactor building are implemented for the latest design. 11 refs., 19 figs., 7 tabs. (Author)

  11. Tuning Catalytic Performance through a Single or Sequential Post-Synthesis Reaction(s) in a Gas Phase

    Energy Technology Data Exchange (ETDEWEB)

    Shan, Junjun [Department; Department; Zhang, Shiran [Department; Department; Choksi, Tej [Department; Nguyen, Luan [Department; Department; Bonifacio, Cecile S. [Department; Li, Yuanyuan [Department; Zhu, Wei [Department; Department; College; Tang, Yu [Department; Department; Zhang, Yawen [College; Yang, Judith C. [Department; Greeley, Jeffrey [Department; Frenkel, Anatoly I. [Department; Tao, Franklin [Department; Department

    2016-12-05

    Catalytic performance of a bimetallic catalyst is determined by geometric structure and electronic state of the surface or even the near-surface region of the catalyst. Here we report that single and sequential postsynthesis reactions of an as-synthesized bimetallic nanoparticle catalyst in one or more gas phases can tailor surface chemistry and structure of the catalyst in a gas phase, by which catalytic performance of this bimetallic catalyst can be tuned. Pt–Cu regular nanocube (Pt–Cu RNC) and concave nanocube (Pt–Cu CNC) are chosen as models of bimetallic catalysts. Surface chemistry and catalyst structure under different reaction conditions and during catalysis were explored in gas phase of one or two reactants with ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) and extended X-ray absorption fine structure (EXAFS) spectroscopy. The newly formed surface structures of Pt–Cu RNC and Pt–Cu CNC catalysts strongly depend on the reactive gas(es) used in the postsynthesis reaction(s). A reaction of Pt–Cu RNC-as synthesized with H2 at 200 °C generates a near-surface alloy consisting of a Pt skin layer, a Cu-rich subsurface, and a Pt-rich deep layer. This near-surface alloy of Pt–Cu RNC-as synthesized-H2 exhibits a much higher catalytic activity in CO oxidation in terms of a low activation barrier of 39 ± 4 kJ/mol in contrast to 128 ± 7 kJ/mol of Pt–Cu RNC-as synthesized. Here the significant decrease of activation barrier demonstrates a method to tune catalytic performances of as-synthesized bimetallic catalysts. A further reaction of Pt–Cu RNC-as synthesized-H2 with CO forms a Pt–Cu alloy surface, which exhibits quite different catalytic performance in CO oxidation. It suggests the capability of generating a different surface by using another gas. The capability of tuning surface chemistry and structure of bimetallic catalysts was also demonstrated in restructuring of Pt–Cu CNC-as synthesized.

  12. Gas-phase hydrogen/deuterium exchange of 5'- and 3'-mononucleotides in a quadrupole ion trap: exploring the role of conformation and system energy.

    Science.gov (United States)

    Chipuk, Joseph E; Brodbelt, Jennifer S

    2007-04-01

    Gas-phase hydrogen/deuterium (H/D) exchange reactions for deprotonated 2'-deoxy-5'-monophosphate and 2'-deoxy-3'-monophosphate nucleotides with D(2)O were performed in a quadrupole ion trap mass spectrometer. To augment these experiments, molecular modeling was also conducted to identify likely deprotonation sites and potential gas-phase conformations of the anions. A majority of the 5'-monophosphates exchanged extensively with several of the compounds completely incorporating deuterium in place of their labile hydrogen atoms. In contrast, most of the 3'-monophosphate isomers exchanged relatively few hydrogen atoms, even though the rate of the first two exchanges was greater than observed for the 5'-monophosphates. Mononucleotides that failed to incorporate more than two deuterium atoms under default reaction conditions were often found to exchange more extensively when reactions were performed under higher energy conditions. Integration of the experimental and theoretical results supports the use of a relay exchange mechanism and suggests that the exchange behavior depends highly on the identity and orientation of the nucleobase and the position and flexibility of the deprotonated phosphate moiety. These observations also highlight the importance of the distance between the various participating groups in addition to their gas-phase acidity and basicity.

  13. Unravelling the impact of hydrocarbon structure on the fumarate addition mechanism--a gas-phase ab initio study.

    Science.gov (United States)

    Bharadwaj, Vivek S; Vyas, Shubham; Villano, Stephanie M; Maupin, C Mark; Dean, Anthony M

    2015-02-14

    The fumarate addition reaction mechanism is central to the anaerobic biodegradation pathway of various hydrocarbons, both aromatic (e.g., toluene, ethyl benzene) and aliphatic (e.g., n-hexane, dodecane). Succinate synthase enzymes, which belong to the glycyl radical enzyme family, are the main facilitators of these biochemical reactions. The overall catalytic mechanism that converts hydrocarbons to a succinate molecule involves three steps: (1) initial H-abstraction from the hydrocarbon by the radical enzyme, (2) addition of the resulting hydrocarbon radical to fumarate, and (3) hydrogen abstraction by the addition product to regenerate the radical enzyme. Since the biodegradation of hydrocarbon fuels via the fumarate addition mechanism is linked to bio-corrosion, an improved understanding of this reaction is imperative to our efforts of predicting the susceptibility of proposed alternative fuels to biodegradation. An improved understanding of the fuel biodegradation process also has the potential to benefit bioremediation. In this study, we consider model aromatic (toluene) and aliphatic (butane) compounds to evaluate the impact of hydrocarbon structure on the energetics and kinetics of the fumarate addition mechanism by means of high level ab initio gas-phase calculations. We predict that the rate of toluene degradation is ∼100 times faster than butane at 298 K, and that the first abstraction step is kinetically significant for both hydrocarbons, which is consistent with deuterium isotope effect studies on toluene degradation. The detailed computations also show that the predicted stereo-chemical preference of the succinate products for both toluene and butane are due to the differences in the radical addition rate constants for the various isomers. The computational and kinetic modeling work presented here demonstrates the importance of considering pre-reaction and product complexes in order to accurately treat gas phase systems that involve intra and inter

  14. PREMOR: a point reactor exposure model computer code for survey analysis of power plant performance

    International Nuclear Information System (INIS)

    Vondy, D.R.

    1979-10-01

    The PREMOR computer code was written to exploit a simple, two-group point nuclear reactor power plant model for survey analysis. Up to thirteen actinides, fourteen fission products, and one lumped absorber nuclide density are followed over a reactor history. Successive feed batches are accounted for with provision for from one to twenty batches resident. The effect of exposure of each of the batches to the same neutron flux is determined

  15. PREMOR: a point reactor exposure model computer code for survey analysis of power plant performance

    Energy Technology Data Exchange (ETDEWEB)

    Vondy, D.R.

    1979-10-01

    The PREMOR computer code was written to exploit a simple, two-group point nuclear reactor power plant model for survey analysis. Up to thirteen actinides, fourteen fission products, and one lumped absorber nuclide density are followed over a reactor history. Successive feed batches are accounted for with provision for from one to twenty batches resident. The effect of exposure of each of the batches to the same neutron flux is determined.

  16. Nonlinear Dynamic Modeling and Simulation of a Passively Cooled Small Modular Reactor

    Science.gov (United States)

    Arda, Samet Egemen

    A nonlinear dynamic model for a passively cooled small modular reactor (SMR) is developed. The nuclear steam supply system (NSSS) model includes representations for reactor core, steam generator, pressurizer, hot leg riser and downcomer. The reactor core is modeled with the combination of: (1) neutronics, using point kinetics equations for reactor power and a single combined neutron group, and (2) thermal-hydraulics, describing the heat transfer from fuel to coolant by an overall heat transfer resistance and single-phase natural circulation. For the helical-coil once-through steam generator, a single tube depiction with time-varying boundaries and three regions, i.e., subcooled, boiling, and superheated, is adopted. The pressurizer model is developed based upon the conservation of fluid mass, volume, and energy. Hot leg riser and downcomer are treated as first-order lags. The NSSS model is incorporated with a turbine model which permits observing the power with given steam flow, pressure, and enthalpy as input. The overall nonlinear system is implemented in the Simulink dynamic environment. Simulations for typical perturbations, e.g., control rod withdrawal and increase in steam demand, are run. A detailed analysis of the results show that the steady-state values for full power are in good agreement with design data and the model is capable of predicting the dynamics of the SMR. Finally, steady-state control programs for reactor power and pressurizer pressure are also implemented and their effect on the important system variables are discussed.

  17. Modeling the reactor core of MNSR to simulate its dynamic behavior using the code PARET

    International Nuclear Information System (INIS)

    Hainoun, A.; Alhabet, F.

    2004-02-01

    Using the computer code PARET the core of the MNSR reactor was modelled and the neutronics and thermal hydraulic behaviour of the reactor core for the steady state and selected transients, that deal with step change of reactivity including control rod withdraw starting from steady state at various low power level, were simulated. For this purpose a PARET input model for the core of MNSR reactor has been developed enabling the simulation of neutron kinetic and thermal hydraulic of reactor core including reactivity feedback effects. The neutron kinetic model depends on the point kinetic with 15 groups delayed neutrons including photo neutrons of beryllium reflector. In this regard the effect of photo neutron on the dynamic behaviour has been analysed through two additional calculation. In the first the yield of photo neutrons was neglected completely and in the second its share was added to the sixth group of delayed neutrons. In the thermal hydraulic model the fuel elements with their cooling channels were distributed to 4 different groups with various radial power factors. The pressure lose factors for friction, flow direction change, expansion and contraction were estimated using suitable approaches. The post calculations of the relative neutron flux change and core average temperature were found to be consistent with the experimental measurements. Furthermore, the simulation has indicated the influence of photo neutrons of the Beryllium reflector on the neutron flux behaviour. For the reliability of the results sensitivity analysis was carried out to consider the uncertainty in some important parameters like temperature feedback coefficient and flow velocity. On the other hand the application of PARET in simulation of void formation in the subcooled boiling regime were tested. The calculation indicates the capability of PARET in modelling this phenomenon. However, big discrepancy between calculation results and measurement of axial void distribution were observed

  18. A linear model of the Fast Breeder Test Reactor Plant

    International Nuclear Information System (INIS)

    Kumar, S.S.; Vaidyanathan, G.; Rajakumar, A.

    1979-02-01

    A linear analysis of the Fast Breeder Test Reactor System, consisting of the reactor, intermediate heat exchanger, steam generator and connected piping is presented. The problem of variable boundaries in the steam generator is reduced to a problem of fixed boundaries by dividing the steam generator into six zones. Based upon this, one can obtain the transfer function of any input/output combination. Starting with the time domain non-linear partial differential equations, the problem is reduced to a system of linear equations in complex variables, which can be solved basically by Gaussian elimination process. The results of this work will be useful in determining a suitable control scheme for waterflow in the steam generator and the control parameters. (auth.)

  19. Method of removing alkyl iodides or mixtures of iodine and alkyl iodides from a gas phase and an aqueous solution phase by utilizing ion exchange resins

    International Nuclear Information System (INIS)

    Shimizu, Hiroshi; Mizuuchi, Noboru; Yokoyama, Fumio.

    1967-01-01

    Alkyl iodides and mixtures of iodine and alkyl iodides are removed from a gas phase and an aquous solution phase by using solely an anion exchange resin containing a tertiary amine or together with an anion exchange resin containing quarternary ammonium compound. The resin containing the quarternary ammonium compound is employed mainly to remove iodine, and the resin containing the tertiary amine serves mainly to remove alkyl iodides. The method can be applied to collecting a majority of the methyl iodide as well as the radioactive iodine produced in the atmosphere of a reactor in case of a fuel accident. In embodiments, it is desirable to maintain the sufficient moisture content of the anion exchange resins at a sufficient moisture level so as not to reduce the migration speed of the iodine and alkyl iodides. The iodine and alkyl iodide can be produced with high efficiency and stability independently of the relative humidity of the gas phase. In examples, a solution which consists of 20.5 mg/l of iodine and 42.2mg/l of methyl iodide flew through a column of Amberite IRA-93 alone or blended with IRA-900 at a speed of 15 /hr. respectively. The resins were able to treat 400 times their equivalent in water. (Iwakiri, K.)

  20. Regional groundwater flow model for C, K. L. and P reactor areas, Savannah River Site, Aiken, SC

    International Nuclear Information System (INIS)

    Flach, G.P.

    2000-01-01

    A regional groundwater flow model encompassing approximately 100 mi2 surrounding the C, K, L, and P reactor areas has been developed. The reactor flow model is designed to meet the planning objectives outlined in the General Groundwater Strategy for Reactor Area Projects by providing a common framework for analyzing groundwater flow, contaminant migration and remedial alternatives within the Reactor Projects team of the Environmental Restoration Department. The model provides a quantitative understanding of groundwater flow on a regional scale within the near surface aquifers and deeper semi-confined to confined aquifers. The model incorporates historical and current field characterization data up through Spring 1999. Model preprocessing is automated so that future updates and modifications can be performed quickly and efficiently. The CKLP regional reactor model can be used to guide characterization, perform scoping analyses of contaminant transport, and serve as a common base for subsequent finer-scale transport and remedial/feasibility models for each reactor area