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Sample records for explosive chemistry simulating

  1. Explosive simulants for testing explosive detection systems

    Science.gov (United States)

    Kury, John W.; Anderson, Brian L.

    1999-09-28

    Explosives simulants that include non-explosive components are disclosed that facilitate testing of equipment designed to remotely detect explosives. The simulants are non-explosive, non-hazardous materials that can be safely handled without any significant precautions. The simulants imitate real explosives in terms of mass density, effective atomic number, x-ray transmission properties, and physical form, including moldable plastics and emulsions/gels.

  2. Explosive hazards in polyaniline chemistry

    Czech Academy of Sciences Publication Activity Database

    Stejskal, Jaroslav; Bober, Patrycja; Trchová, Miroslava; Prokeš, J.

    2017-01-01

    Roč. 71, č. 2 (2017), s. 387-392 ISSN 0366-6352 R&D Projects: GA ČR(CZ) GA13-00270S Institutional support: RVO:61389013 Keywords : polyaniline * oxidation of aniline * safety hazards Subject RIV: CD - Macromolecular Chemistry OBOR OECD: Polymer science Impact factor: 1.258, year: 2016

  3. Simulation of explosive welding with ANFO mixtures

    Energy Technology Data Exchange (ETDEWEB)

    Mousavi, A.A. Akbari; Burley, Stephen J.; Al-Hassani, S.T.S. [Department of Mechanical, Aerospace and Manufacturing Engineering, UMIST, PO Box 88, Manchester M60 1QD (United Kingdom); Byers Brown, W. [Mass Action Research Consultancy, Devonshire House, 14 Corbar Road, Buxton, SK17 6RQ (United Kingdom)

    2004-06-01

    The work described here arose from a study into explosive welding. As part of that study, the impact velocity of stainless steel and titanium plates to grazing detonation of ANFO/perlite, the velocity of detonation were measured. Computer simulation required a new model which copes with an equation of state of low explosives. (Abstract Copyright [2004], Wiley Periodicals, Inc.)

  4. Computer simulation of explosion crater in dams with different buried depths of explosive

    Science.gov (United States)

    Zhang, Zhichao; Ye, Longzhen

    2018-04-01

    Based on multi-material ALE method, this paper conducted a computer simulation on the explosion crater in dams with different buried depths of explosive using LS-DYNA program. The results turn out that the crater size increases with the increase of buried depth of explosive at first, but closed explosion cavity rather than a visible crater is formed when the buried depth of explosive increases to some extent. The soil in the explosion cavity is taken away by the explosion products and the soil under the explosion cavity is compressed with its density increased. The research can provide some reference for the anti-explosion design of dams in the future.

  5. Shock-induced explosive chemistry in a deterministic sample configuration.

    Energy Technology Data Exchange (ETDEWEB)

    Stuecker, John Nicholas; Castaneda, Jaime N.; Cesarano, Joseph, III (,; ); Trott, Wayne Merle; Baer, Melvin R.; Tappan, Alexander Smith

    2005-10-01

    Explosive initiation and energy release have been studied in two sample geometries designed to minimize stochastic behavior in shock-loading experiments. These sample concepts include a design with explosive material occupying the hole locations of a close-packed bed of inert spheres and a design that utilizes infiltration of a liquid explosive into a well-defined inert matrix. Wave profiles transmitted by these samples in gas-gun impact experiments have been characterized by both velocity interferometry diagnostics and three-dimensional numerical simulations. Highly organized wave structures associated with the characteristic length scales of the deterministic samples have been observed. Initiation and reaction growth in an inert matrix filled with sensitized nitromethane (a homogeneous explosive material) result in wave profiles similar to those observed with heterogeneous explosives. Comparison of experimental and numerical results indicates that energetic material studies in deterministic sample geometries can provide an important new tool for validation of models of energy release in numerical simulations of explosive initiation and performance.

  6. Chemistry resolved kinetic flow modeling of TATB based explosives

    Science.gov (United States)

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

    2012-03-01

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

  7. Introduction to Physics and Chemistry of Combustion Explosion, Flame, Detonation

    CERN Document Server

    Liberman, Michael A

    2008-01-01

    Most of the material covered in this book deals with the fundamentals of chemistry and physics of key processes and fundamental mechanisms for various combustion and combustion related phenomena in gaseous combustible mixture. It provides the reader with basic knowledge of burning processes and mechanisms of reaction wave propagation. The combustion of a gas mixture (flame, explosion, detonation) is necessarily accompanied by motion of the gas. The process of combustion is therefore not only a chemical phenomenon but also one of gas dynamics. The material selection focuses on the gas phase and

  8. Development of steam explosion simulation code JASMINE

    Energy Technology Data Exchange (ETDEWEB)

    Moriyama, Kiyofumi; Yamano, Norihiro; Maruyama, Yu; Kudo, Tamotsu; Sugimoto, Jun [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Nagano, Katsuhiro; Araki, Kazuhiro

    1995-11-01

    A steam explosion is considered as a phenomenon which possibly threatens the integrity of the containment vessel of a nuclear power plant in a severe accident condition. A numerical calculation code JASMINE (JAeri Simulator for Multiphase INteraction and Explosion) purposed to simulate the whole process of steam explosions has been developed. The premixing model is based on a multiphase flow simulation code MISTRAL by Fuji Research Institute Co. In JASMINE code, the constitutive equations and the flow regime map are modified for the simulation of premixing related phenomena. The numerical solution method of the original code is succeeded, i.e. the basic equations are discretized semi-implicitly, BCGSTAB method is used for the matrix solver to improve the stability and convergence, also TVD scheme is applied to capture a steep phase distribution accurately. Test calculations have been performed for the conditions correspond to the experiments by Gilbertson et al. and Angelini et al. in which mixing of solid particles and water were observed in iso-thermal condition and with boiling, respectively. (author).

  9. Development of steam explosion simulation code JASMINE

    International Nuclear Information System (INIS)

    Moriyama, Kiyofumi; Yamano, Norihiro; Maruyama, Yu; Kudo, Tamotsu; Sugimoto, Jun; Nagano, Katsuhiro; Araki, Kazuhiro.

    1995-11-01

    A steam explosion is considered as a phenomenon which possibly threatens the integrity of the containment vessel of a nuclear power plant in a severe accident condition. A numerical calculation code JASMINE (JAeri Simulator for Multiphase INteraction and Explosion) purposed to simulate the whole process of steam explosions has been developed. The premixing model is based on a multiphase flow simulation code MISTRAL by Fuji Research Institute Co. In JASMINE code, the constitutive equations and the flow regime map are modified for the simulation of premixing related phenomena. The numerical solution method of the original code is succeeded, i.e. the basic equations are discretized semi-implicitly, BCGSTAB method is used for the matrix solver to improve the stability and convergence, also TVD scheme is applied to capture a steep phase distribution accurately. Test calculations have been performed for the conditions correspond to the experiments by Gilbertson et al. and Angelini et al. in which mixing of solid particles and water were observed in iso-thermal condition and with boiling, respectively. (author)

  10. Dynamic Fracture Simulations of Explosively Loaded Cylinders

    Energy Technology Data Exchange (ETDEWEB)

    Arthur, Carly W. [Univ. of California, Davis, CA (United States). Dept. of Civil and Environmental Engineering; Goto, D. M. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2015-11-30

    This report documents the modeling results of high explosive experiments investigating dynamic fracture of steel (AerMet® 100 alloy) cylinders. The experiments were conducted at Lawrence Livermore National Laboratory (LLNL) during 2007 to 2008 [10]. A principal objective of this study was to gain an understanding of dynamic material failure through the analysis of hydrodynamic computer code simulations. Two-dimensional and three-dimensional computational cylinder models were analyzed using the ALE3D multi-physics computer code.

  11. Mesoscale meteorological model based on radioactive explosion cloud simulation

    International Nuclear Information System (INIS)

    Zheng Yi; Zhang Yan; Ying Chuntong

    2008-01-01

    In order to simulate nuclear explosion and dirty bomb radioactive cloud movement and concentration distribution, mesoscale meteorological model RAMS was used. Particles-size, size-active distribution and gravitational fallout in the cloud were considered. The results show that the model can simulate the 'mushroom' clouds of explosion. Three-dimension fluid field and radioactive concentration field were received. (authors)

  12. Energetic lanthanide complexes: coordination chemistry and explosives applications

    International Nuclear Information System (INIS)

    Manner, V W; Barker, B J; Sanders, V E; Laintz, K E; Scott, B L; Preston, D N; Sandstrom, M; Reardon, B L

    2014-01-01

    Metals are generally added to organic molecular explosives in a heterogeneous composite to improve overall heat and energy release. In order to avoid creating a mixture that can vary in homogeneity, energetic organic molecules can be directly bonded to high molecular weight metals, forming a single metal complex with Angstrom-scale separation between the metal and the explosive. To probe the relationship between the structural properties of metal complexes and explosive performance, a new series of energetic lanthanide complexes has been prepared using energetic ligands such as NTO (5-nitro-2,4-dihydro-1,2,4-triazole-3-one). These are the first examples of lanthanide NTO complexes where no water is coordinated to the metal, demonstrating novel control of the coordination environment. The complexes have been characterized by X-ray crystallography, NMR and IR spectroscopies, photoluminescence, and sensitivity testing. The structural and energetic properties are discussed in the context of enhanced blast effects and detection. Cheetah calculations have been performed to fine-tune physical properties, creating a systematic method for producing explosives with 'tailor made' characteristics. These new complexes will be benchmarks for further study in the field of metalized high explosives.

  13. Steam explosion simulation code JASMINE v.3 user's guide

    International Nuclear Information System (INIS)

    Moriyama, Kiyofumi; Maruyama, Yu; Nakamura, Hideo

    2008-07-01

    A steam explosion occurs when hot liquid contacts with cold volatile liquid. In this phenomenon, fine fragmentation of the hot liquid causes extremely rapid heat transfer from the hot liquid to the cold volatile liquid, and explosive vaporization, bringing shock waves and destructive forces. The steam explosion due to the contact of the molten core material and coolant water during severe accidents of light water reactors has been regarded as a potential threat to the integrity of the containment vessel. We developed a mechanistic steam explosion simulation code, JASMINE, that is applicable to plant scale assessment of the steam explosion loads. This document, as a manual for users of JASMINE code, describes the models, numerical solution methods, and also some verification and example calculations, as well as practical instructions for input preparation and usage of the code. (author)

  14. Toward Improved Fidelity of Thermal Explosion Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Nichols, A L; Becker, R; Howard, W M; Wemhoff, A

    2009-07-17

    We will present results of an effort to improve the thermal/chemical/mechanical modeling of HMX based explosive like LX04 and LX10 for thermal cook-off. The original HMX model and analysis scheme were developed by Yoh et.al. for use in the ALE3D modeling framework. The current results were built to remedy the deficiencies of that original model. We concentrated our efforts in four areas. The first area was addition of porosity to the chemical material model framework in ALE3D that is used to model the HMX explosive formulation. This is needed to handle the roughly 2% porosity in solid explosives. The second area was the improvement of the HMX reaction network, which included the inclusion of a reactive phase change model base on work by Henson et.al. The third area required adding early decomposition gas species to the CHEETAH material database to develop more accurate equations of state for gaseous intermediates and products. Finally, it was necessary to improve the implicit mechanics module in ALE3D to more naturally handle the long time scales associated with thermal cook-off. The application of the resulting framework to the analysis of the Scaled Thermal Explosion (STEX) experiments will be discussed.

  15. Numerical Simulation of Explosive Forming Using Detonating Fuse

    Directory of Open Access Journals (Sweden)

    H Iyama

    2017-09-01

    Full Text Available The explosive forming is a characteristic method. An underwater shock wave is generated by underwater explosion of an explosive. A metal plate is affected high strain rate by the shock loading and is formed along a metal die. Although this method has the advantage of mirroring the shape of the die, a free forming was used in this paper. An expensive metal die is not necessary for this free forming. It is possible that a metal plate is formed with simple supporting parts. However, the forming shape is depend on the shock pressure distribution act on the metal plate. This pressure distribution is able to change by the shape of explosive, a mass of explosive and a shape of pressure vessel. On the other hand, we need the pressure vessel for food processing by the underwater shock wave. Therefore, we propose making the pressure vessel by this explosive forming. One design suggestion of pressure vessel made of stainless steel was considered. However, we cannot decide suitable conditions, the mass of the explosive and the distance between the explosive and the metal plate to make the pressure vessel. In order to decide these conditions, we have tried the numerical simulation on this explosive forming. The basic simulation method was ALE (Arbitrary Laglangian Eulerian method including with Mie-Grümeisen EOS (equation of state, JWL EOS, Johnson-Cook constitutive equation for a material model. In this paper, the underwater pressure contours to clear the propagations of the underwater shock wave, forming processes and deformation velocity of the metal plate is shown and it will be discussed about those results.

  16. Determine the feasibility of techniques for simulating coal dust explosions

    CSIR Research Space (South Africa)

    Kirsten, JT

    1994-07-01

    Full Text Available The primary objective of this work is to assess the feasibility of reliably simulating the coal dust explosion process taking place in the Kloppersbos tunnel with a computer model. Secondary objectives are to investigate the viability of simulating...

  17. Modelling and simulation of gas explosions in complex geometries

    Energy Technology Data Exchange (ETDEWEB)

    Saeter, Olav

    1998-12-31

    This thesis presents a three-dimensional Computational Fluid Dynamics (CFD) code (EXSIM94) for modelling and simulation of gas explosions in complex geometries. It gives the theory and validates the following sub-models : (1) the flow resistance and turbulence generation model for densely packed regions, (2) the flow resistance and turbulence generation model for single objects, and (3) the quasi-laminar combustion model. It is found that a simple model for flow resistance and turbulence generation in densely packed beds is able to reproduce the medium and large scale MERGE explosion experiments of the Commission of European Communities (CEC) within a band of factor 2. The model for a single representation is found to predict explosion pressure in better agreement with the experiments with a modified k-{epsilon} model. This modification also gives a slightly improved grid independence for realistic gas explosion approaches. One laminar model is found unsuitable for gas explosion modelling because of strong grid dependence. Another laminar model is found to be relatively grid independent and to work well in harmony with the turbulent combustion model. The code is validated against 40 realistic gas explosion experiments. It is relatively grid independent in predicting explosion pressure in different offshore geometries. It can predict the influence of ignition point location, vent arrangements, different geometries, scaling effects and gas reactivity. The validation study concludes with statistical and uncertainty analyses of the code performance. 98 refs., 96 figs, 12 tabs.

  18. Simulation of steam explosion in stratified melt-coolant configuration

    International Nuclear Information System (INIS)

    Leskovar, Matjaž; Centrih, Vasilij; Uršič, Mitja

    2016-01-01

    Highlights: • Strong steam explosions may develop spontaneously in stratified configurations. • Considerable melt-coolant premixed layer formed in subcooled water with hot melts. • Analysis with MC3D code provided insight into stratified steam explosion phenomenon. • Up to 25% of poured melt was mixed with water and available for steam explosion. • Better instrumented experiments needed to determine dominant mixing process. - Abstract: A steam explosion is an energetic fuel coolant interaction process, which may occur during a severe reactor accident when the molten core comes into contact with the coolant water. In nuclear reactor safety analyses steam explosions are primarily considered in melt jet-coolant pool configurations where sufficiently deep coolant pool conditions provide complete jet breakup and efficient premixture formation. Stratified melt-coolant configurations, i.e. a molten melt layer below a coolant layer, were up to now believed as being unable to generate strong explosive interactions. Based on the hypothesis that there are no interfacial instabilities in a stratified configuration it was assumed that the amount of melt in the premixture is insufficient to produce strong explosions. However, the recently performed experiments in the PULiMS and SES (KTH, Sweden) facilities with oxidic corium simulants revealed that strong steam explosions may develop spontaneously also in stratified melt-coolant configurations, where with high temperature melts and subcooled water conditions a considerable melt-coolant premixed layer is formed. In the article, the performed study of steam explosions in a stratified melt-coolant configuration in PULiMS like conditions is presented. The goal of this analytical work is to supplement the experimental activities within the PULiMS research program by addressing the key questions, especially regarding the explosivity of the formed premixed layer and the mechanisms responsible for the melt-water mixing. To

  19. Comparing CTH simulations and experiments on explosively loaded rings

    Science.gov (United States)

    Braithwaite, C. H.; Aydelotte, Brady; Collins, Adam; Thadhani, Naresh; Williamson, David Martin

    2012-03-01

    A series of experiments were conducted on explosively loaded metallic rings for the purpose of studying fragmentation. In addition to the collection of fragments for analysis, the radial velocity of the expanding ring was measured with photon Doppler velocimetry (PDV) and the arrangement was imaged using high speed photography. Both the ring material and the material used as the explosive container were altered and the results compared with simulations performed in CTH. Good agreement was found between the simulations and the experiments. The maximum radial velocity attained was approximately 380 m/s, which was achieved through loading with a 5g PETN based charge.

  20. Simulation of first SERENA KROTOS steam explosion experiment

    International Nuclear Information System (INIS)

    Leskovar, Matjaz; Ursic, Mitja

    2009-01-01

    A steam explosion may occur when, during a severe reactor accident, the molten core comes into contact with the coolant water. A strong enough steam explosion in a nuclear power plant could jeopardize the containment integrity and so lead to a direct release of radioactive material to the environment. To resolve the open issues in steam explosion understanding and modeling, the OECD program SERENA Phase 2 was launched at the end of year 2007, focusing on nuclear applications. SERENA comprises an experimental program, which is being carried out in the complementary KROTOS and TROI corium facilities, accompanied by a comprehensive analytical program, where also pre- and post-test calculations are foreseen. In the paper the sensitivity post-test calculations of the first SERENA KROTOS experiment KS-1, which were performed with the code MC3D, are presented and discussed. Since the results of the SERENA tests are restricted to SERENA members, only the various calculation results are given, not comparing them to experimental measurements. Various premixing and explosion simulations were performed on a coarse and a fine numerical mesh, applying two different jet breakup models (global, local) and varying the minimum bubble diameter in the explosion simulations (0.5 mm, 5 mm). The simulations revealed that all varied parameters have a significant influence on the calculation results, as was expected since the fuel coolant interaction process is a highly complex phenomenon. The results of the various calculations are presented in comparison and the observed differences are discussed and explained. (author)

  1. Chemistry and Explosives: An Approach to the Topic through an Artistic and Historical Contribution Made by a Spanish Global Explosives Supplier

    Science.gov (United States)

    Pinto, Gabriel; Garrido-Escudero, Amalio

    2016-01-01

    We present ideas about how to incorporate discussion of a paintings collection in chemistry classrooms. Specifically, it is a collection of paintings that have illustrated calendars since 1900, from a traditional Spanish explosives company (founded by Alfred Nobel and now known as Maxam). The case is discussed in relation to the "chemistry in…

  2. Numerical simulation of explosive magnetic cumulative generator EMG-720

    Energy Technology Data Exchange (ETDEWEB)

    Deryugin, Yu N; Zelenskij, D K; Kazakova, I F; Kargin, V I; Mironychev, P V; Pikar, A S; Popkov, N F; Ryaslov, E A; Ryzhatskova, E G [All-Russian Research Inst. of Experimental Physics, Sarov (Russian Federation)

    1997-12-31

    The paper discusses the methods and results of numerical simulations used in the development of a helical-coaxial explosive magnetic cumulative generator (EMG) with the stator up to 720 mm in diameter. In the process of designing, separate units were numerically modeled, as was the generator operation with a constant inductive-ohmic load. The 2-D processes of the armature acceleration by the explosion products were modeled as well as those of the formation of the sliding high-current contact between the armature and stator`s insulated turns. The problem of the armature integrity in the region of the detonation waves collision was numerically analyzed. 8 figs., 2 refs.

  3. Incorporating damage mechanics into explosion simulation models

    International Nuclear Information System (INIS)

    Sammis, C.G.

    1993-01-01

    The source region of an underground explosion is commonly modeled as a nested series of shells. In the innermost open-quotes hydrodynamic regimeclose quotes pressures and temperatures are sufficiently high that the rock deforms as a fluid and may be described using a PVT equation of state. Just beyond the hydrodynamic regime, is the open-quotes non-linear regimeclose quotes in which the rock has shear strength but the deformation is nonlinear. This regime extends out to the open-quotes elastic radiusclose quotes beyond which the deformation is linear. In this paper, we develop a model for the non-linear regime in crystalline source rock where the nonlinearity is mostly due to fractures. We divide the non-linear regime into a open-quotes damage regimeclose quotes in which the stresses are sufficiently high to nucleate new fractures from preexisting ones and a open-quotes crack-slidingclose quotes regime where motion on preexisting cracks produces amplitude dependent attenuation and other non-linear effects, but no new cracks are nucleated. The boundary between these two regimes is called the open-quotes damage radius.close quotes The micromechanical damage mechanics recently developed by Ashby and Sammis (1990) is used to write an analytic expression for the damage radius in terms of the initial fracture spectrum of the source rock, and to develop an algorithm which may be used to incorporate damage mechanics into computer source models for the damage regime. Effects of water saturation and loading rate are also discussed

  4. Molecular dynamics simulation of bubble nucleation in explosive boiling

    International Nuclear Information System (INIS)

    Zou Yu; Chinese Academy of Sciences, Beijing; Huai Xiulan; Liang Shiqiang

    2009-01-01

    Molecular dynamics (MD) simulation is carried out for the bubble nucleation of liquid nitrogen in explosive boiling. The heat is transferred into the simulation system by rescaling the velocity of the molecules. The results indicate that the initial equilibrium temperature of liquid and molecular cluster size affect the energy conversion in the process of bubble nucleation. The potential energy of the system violently varies at the beginning of the bubble nucleation, and then varies around a fixed value. At the end of bubble nucleation, the potential energy of the system slowly increases. In the bubble nucleation of explosive boiling, the lower the initial equilibrium temperature, the larger the size of the molecular cluster, and the more the heat transferred into the system of the simulation cell, causing the increase potential energy in a larger range. (authors)

  5. Experimental simulation of microinteractions in large scale explosions

    Energy Technology Data Exchange (ETDEWEB)

    Chen, X.; Luo, R.; Yuen, W.W.; Theofanous, T.G. [California Univ., Santa Barbara, CA (United States). Center for Risk Studies and Safety

    1998-01-01

    This paper presents data and analysis of recent experiments conducted in the SIGMA-2000 facility to simulate microinteractions in large scale explosions. Specifically, the fragmentation behavior of a high temperature molten steel drop under high pressure (beyond critical) conditions are investigated. The current data demonstrate, for the first time, the effect of high pressure in suppressing the thermal effect of fragmentation under supercritical conditions. The results support the microinteractions idea, and the ESPROSE.m prediction of fragmentation rate. (author)

  6. Simulating chemistry using quantum computers.

    Science.gov (United States)

    Kassal, Ivan; Whitfield, James D; Perdomo-Ortiz, Alejandro; Yung, Man-Hong; Aspuru-Guzik, Alán

    2011-01-01

    The difficulty of simulating quantum systems, well known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on conventional computers, by mapping the quantum system to another, more controllable one. In this review, we discuss to what extent the ideas in quantum computation, now a well-established field, have been applied to chemical problems. We describe algorithms that achieve significant advantages for the electronic-structure problem, the simulation of chemical dynamics, protein folding, and other tasks. Although theory is still ahead of experiment, we outline recent advances that have led to the first chemical calculations on small quantum information processors.

  7. Using Computer Simulations in Chemistry Problem Solving

    Science.gov (United States)

    Avramiotis, Spyridon; Tsaparlis, Georgios

    2013-01-01

    This study is concerned with the effects of computer simulations of two novel chemistry problems on the problem solving ability of students. A control-experimental group, equalized by pair groups (n[subscript Exp] = n[subscript Ctrl] = 78), research design was used. The students had no previous experience of chemical practical work. Student…

  8. Simulated nuclear optical signatures using explosive light sources (ELS)

    International Nuclear Information System (INIS)

    Glaser, R.F.

    1979-05-01

    Four Explosive Light Source (aluminium powder and oxygen) tests were conducted on the test range at Sandia Laboratories in Albuquerque (SLA) from 28 February through 7 March 1978. Although several types of measuring devices were used, the report documents only the optical time histories measured by the bhangmeters and the NBDS, and explains the conclusions reached. In general, the four shots made it possible to gather clear-air optical transmission data, determine the suitability of ELS to simulate the optical effects of a nuclear burst, and provide experience for the larger scale ELS tests to be conducted at Fort Ord, CA in April

  9. Simulated nuclear optical signatures using explosive light sources (ELS)

    Energy Technology Data Exchange (ETDEWEB)

    Glaser, R.F.

    1979-05-01

    Four Explosive Light Source (aluminium powder and oxygen) tests were conducted on the test range at Sandia Laboratories in Albuquerque (SLA) from 28 February through 7 March 1978. Although several types of measuring devices were used, the report documents only the optical time histories measured by the bhangmeters and the NBDS, and explains the conclusions reached. In general, the four shots made it possible to gather clear-air optical transmission data, determine the suitability of ELS to simulate the optical effects of a nuclear burst, and provide experience for the larger scale ELS tests to be conducted at Fort Ord, CA in April.

  10. Numerical Simulation on Smoke Spread and Temperature Distribution in a Corn Starch Explosion

    Science.gov (United States)

    Lin, CherngShing; Hsu, JuiPei

    2018-01-01

    It is discovered from dust explosion accidents in recent years that deep causes of the accidents lies in insufficient cognition of dust explosion danger, and no understanding on danger and information of the dust explosion. In the study, Fire Dynamics Simulator (FDS) evaluation tool is used aiming at Taiwan Formosa Fun Coast explosion accidents. The calculator is used for rebuilding the explosion situation. The factors affecting casualties under explosion are studied. The injured personnel participating in the party are evaluated according to smoke diffusion and temperature distribution for numerical simulation results. Some problems noted in the fire disaster after actual explosion are proposed, rational site analysis is given, thereby reducing dust explosion risk grade.

  11. Titan's organic chemistry: Results of simulation experiments

    Science.gov (United States)

    Sagan, Carl; Thompson, W. Reid; Khare, Bishun N.

    1992-01-01

    Recent low pressure continuous low plasma discharge simulations of the auroral electron driven organic chemistry in Titan's mesosphere are reviewed. These simulations yielded results in good accord with Voyager observations of gas phase organic species. Optical constants of the brownish solid tholins produced in similar experiments are in good accord with Voyager observations of the Titan haze. Titan tholins are rich in prebiotic organic constituents; the Huygens entry probe may shed light on some of the processes that led to the origin of life on Earth.

  12. Simulation of TROI steam explosion behaviour using the COMETA code

    International Nuclear Information System (INIS)

    Arun Kumar Nayak; Hyun Sun Park; Bal Raj Sehgal; Alessandro Annunziato

    2005-01-01

    Full text of publication follows: During a severe accident in a nuclear reactor, the core can melt and the molten corium while interacting with water may cause an energetic fuel coolant interaction which is known as steam explosion. Such phenomena can occur inside the reactor vessel during flooding of a degraded core or when molten corium falls into the lower head filled with water. Similar phenomena may occur outside the reactor vessel when molten corium is ejected into a flooded reactor cavity or into the flooded containment after the vessel failure. The interaction of molten corium with water is one of the most complex thermal hydraulic and chemical phenomena. Recently in the TROI test series carried out at KAERI (Korean Atomic Energy Research Institute) in Korea, steam explosions were observed. In those tests, the UO 2 /ZrO 2 compositions were close to that of prototypic case. In this paper, we have numerically simulated the melt coolant interaction of TROI tests using the computer code, COMETA (Core MElt Thermalhydraulic Analysis) developed by JRC (Joint Research Center), at Ispra in Italy. The COMETA code was primarily developed to analyse, with sufficient detail, both the thermal-hydraulics and the fuel fragmentation phenomena during the melt quenching tests as conducted in the FARO facility. The code solves the conservation equations of mass, momentum and energy for the fluid using a conventional two-fluid model. Fuel fragmentation model considers the molten jet, its break up in drops and accumulation as fused-debris on the bottom. An explicit coupling between the thermal hydraulics and fuel fragmentation for the energy transfer is considered. The code has been extensively validated in the past for melt quenching in a series of experiments in the FARO facility. In this work, we first simulated the pre-mix and triggering phases of the TROI-13 tests for which the test data were available. The melt jet trajectory, void fraction and pressure profile were

  13. Finite-difference numerical simulations of underground explosion cavity decoupling

    Science.gov (United States)

    Aldridge, D. F.; Preston, L. A.; Jensen, R. P.

    2012-12-01

    Earth models containing a significant portion of ideal fluid (e.g., air and/or water) are of increasing interest in seismic wave propagation simulations. Examples include a marine model with a thick water layer, and a land model with air overlying a rugged topographic surface. The atmospheric infrasound community is currently interested in coupled seismic-acoustic propagation of low-frequency signals over long ranges (~tens to ~hundreds of kilometers). Also, accurate and efficient numerical treatment of models containing underground air-filled voids (caves, caverns, tunnels, subterranean man-made facilities) is essential. In support of the Source Physics Experiment (SPE) conducted at the Nevada National Security Site (NNSS), we are developing a numerical algorithm for simulating coupled seismic and acoustic wave propagation in mixed solid/fluid media. Solution methodology involves explicit, time-domain, finite-differencing of the elastodynamic velocity-stress partial differential system on a three-dimensional staggered spatial grid. Conditional logic is used to avoid shear stress updating within the fluid zones; this approach leads to computational efficiency gains for models containing a significant proportion of ideal fluid. Numerical stability and accuracy are maintained at air/rock interfaces (where the contrast in mass density is on the order of 1 to 2000) via a finite-difference operator "order switching" formalism. The fourth-order spatial FD operator used throughout the bulk of the earth model is reduced to second-order in the immediate vicinity of a high-contrast interface. Current modeling efforts are oriented toward quantifying the amount of atmospheric infrasound energy generated by various underground seismic sources (explosions and earthquakes). Source depth and orientation, and surface topography play obvious roles. The cavity decoupling problem, where an explosion is detonated within an air-filled void, is of special interest. A point explosion

  14. Design and validation of inert homemade explosive simulants for X-ray-based inspection systems

    Science.gov (United States)

    Faust, Anthony A.; Nacson, Sabatino; Koffler, Bruce; Bourbeau, Éric; Gagne, Louis; Laing, Robin; Anderson, C. J.

    2014-05-01

    Transport Canada (TC), the Canadian Armed Forces, and other public security agencies have an interest in the assessment of the potential utility of advanced explosives detection technologies to aid in the detection and interdiction of commercial grade, military grade, and homemade or improvised explosives (HME or IE). The availability of suitable, non-hazardous, non-toxic, explosive simulants is of concern when assessing the potential utility of such detection systems. Lack of simulants limits the training opportunities, and ultimately the detection probability, of security personnel using these systems. While simulants for commercial and military grade explosives are available for a wide variety of detection technologies, the design and production of materials to simulate improvised explosives has not kept pace with this emerging threat. Funded by TC and the Canadian Safety and Security Program, Defence Research and Development Canada (DRDC), Visiontec Systems, and Optosecurity engaged in an effort to develop inert, non-toxic Xray interrogation simulants for IE materials such as ammonium nitrate, potassium chlorate, and triacetone triperoxide. These simulants were designed to mimic key X-ray interrogation-relevant material properties of real improvised explosives, principally their bulk density and effective atomic number. Different forms of the simulants were produced and tested, simulating the different explosive threat formulations that could be encountered by front line security workers. These simulants comply with safety and stability requirements, and as best as possible match form and homogeneity. This paper outlines the research program, simulant design, and validation.

  15. Numerical Simulation of Explosive Forming Using Detonating Fuse

    OpenAIRE

    H Iyama; Y Higa; M Nishi; S Itoh

    2017-01-01

    The explosive forming is a characteristic method. An underwater shock wave is generated by underwater explosion of an explosive. A metal plate is affected high strain rate by the shock loading and is formed along a metal die. Although this method has the advantage of mirroring the shape of the die, a free forming was used in this paper. An expensive metal die is not necessary for this free forming. It is possible that a metal plate is formed with simple supporting parts. However, the forming ...

  16. Numerical Simulation of the Micro-explosion during Ho:YAG laser lithotripsy

    International Nuclear Information System (INIS)

    Yao Yucheng; Huang Chuyun; Xu Guowang; Yan Xudong; Wang Yanlin

    2011-01-01

    The micro-explosion during Ho:YAG laser lithotripsy may cause calculus fragmentation and migration. It plays an important role to the surgery. A numerical simulation of the micro-explosion during Ho:YAG laser lithotripsy has been developed. The explosion problem in water environment was solved by the Euler algorithm and the piecewise parabolic method (PPM) was selected in the calculation. This simulation investigated the explosion dynamics evolution in the lithotripsy area. The pressure and intensity of the calculus surface were calculated for different laser pulse energy and different distance between calculus and fiber tip. The calculation results indicate that the micro-explosion's properties are determined by the pulse energy, pulse duration and the water distance. Though Short pulse duration and large pulse energy cause high ablation efficiency, it mains more calculus retropulsion at the same time. The ideal surgery results need property laser parameters.

  17. The numerical methods for the development of the mixture region in the vapor explosion simulations

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Y.; Ohashi, H.; Akiyama, M. [Univ. of Tokyo (Japan)

    1995-09-01

    An attempt to numerically simulate the process of the vapor explosion with a general multi-component and multi-dimension code is being challenged. Because of the rapid change of the flow field and extremely nonuniform distribution of the components in the system of the vapor explosion, the numerical divergence and diffusion are subject to occur easily. A dispersed component model and a multiregion scheme, by which these difficulties can be effectively overcome, were proposed. The simulations have been performed for the processes of the premixing and the fragmentation propagation in the vapor explosion.

  18. PhET Interactive Simulations: Transformative Tools for Teaching Chemistry

    Science.gov (United States)

    Moore, Emily B.; Chamberlain, Julia M.; Parson, Robert; Perkins, Katherine K.

    2014-01-01

    Developing fluency across symbolic-, macroscopic-, and particulate-level representations is central to learning chemistry. Within the chemistry education community, animations and simulations that support multi-representational fluency are considered critical. With advances in the accessibility and sophistication of technology,…

  19. On the adequacy of numerical codes for the simulation of vapour cloud explosions

    International Nuclear Information System (INIS)

    Wingerden, G.J.M.v.; Berg, A.C.v.d.

    1984-01-01

    Three spherically symmetric blast simulation codes have been evaluated: a low-flame-speed model (Piston model) and two gasdynamic blast simulation codes (BLAST and CLOUD). Self-similar flow fields in front of constant velocity flames and large- and small-scale spherically symmetric explosions experiments were simulated. The Piston model can be used for the simulation of spherically symmetric explosions at flame speeds -1 whereas BLAST and CLOUD are adequate for flame speeds exceeding 100 ms -1 . An adapted Piston code has been investigated with respect to the capability of simulating blast due to explosions of pancake-shaped clouds. Comparison to an acoustic approach showed that the Piston model can be regarded as an acoustic model with the possibility of handling every imaginable flame path. The research was part of the indirect action research programme on LWR Safety of the Commission of the European Communities. (project 12B, contract 008 SRN)

  20. Simulation of changes in temperature and pressure fields during high speed projectiles forming by explosion

    Directory of Open Access Journals (Sweden)

    Marković Miloš D.

    2016-01-01

    Full Text Available The Research in this paper considered the temperatures fields as the consequently influenced effects appeared by plastic deformation, in the explosively forming process aimed to design Explosively Formed Projectiles (henceforth EFP. As the special payloads of the missiles, used projectiles are packaged as the metal liners, joined with explosive charges, to design explosive propulsion effect. Their final form and velocity during shaping depend on distributed temperatures in explosively driven plastic deformation process. Developed simulation model consider forming process without metal cover of explosive charge, in aim to discover liner’s dynamical correlations of effective plastic strains and temperatures in the unconstrained detonation environment made by payload construction. The temperature fields of the liner’s copper material are considered in time, as the consequence of strain/stress displacements driven by explosion environmental thermodynamically fields of pressures and temperatures. Achieved final velocities and mass loses as the expected EFP performances are estimated regarding their dynamical shaping and thermal gradients behavior vs. effective plastic strains. Performances and parameters are presented vs. process time, numerically simulated by the Autodyne software package. [Projekat Ministarstva nauke Republike Srbije, br. III-47029

  1. Hydrogen explosion testing with a simulated transuranic drum

    International Nuclear Information System (INIS)

    Dykes, K.L.; Meyer, M.L.

    1990-01-01

    Transuranic (TRU) waste generated at the Savannah River Site (SRS) is currently stored onsite for future retrieval and permanent disposal at the Waste Isolation Pilot Plant (WIPP). Some of the TRU waste is stored in vented 210-liter (55-gallon) drums and consists of gloves, wipes, plastic valves, tools, etc. Gas generation caused by radiolysis and biodegradation of these organic waste materials may produce a flammable hydrogen-air mixture (>4% v/v) in the multi-layer plastic waste bags. Using a worst case scenario, a drum explosion test program was carried out to determine the hydrogen concentration necessary to cause removal of the drum lid. Test results indicate an explosive mixture up to 15% v/v of hydrogen can be contained in an SRS TRU drum without total integrity failure via lid removal

  2. USSR Report Chemistry

    National Research Council Canada - National Science Library

    1986-01-01

    Contents: Adsorption, Chemistry,Alkaloids, Analytical Chemistry, Catalysis,Chemical Industry,,Coal Gasification, Combustion, Electrochemistry,Explosives and Explosions, Fertilizers, Free Radicals, Inorganic...

  3. Multi-dimensional simulations of core-collapse supernova explosions with CHIMERA

    Science.gov (United States)

    Messer, O. E. B.; Harris, J. A.; Hix, W. R.; Lentz, E. J.; Bruenn, S. W.; Mezzacappa, A.

    2018-04-01

    Unraveling the core-collapse supernova (CCSN) mechanism is a problem that remains essentially unsolved despite more than four decades of effort. Spherically symmetric models with otherwise high physical fidelity generally fail to produce explosions, and it is widely accepted that CCSNe are inherently multi-dimensional. Progress in realistic modeling has occurred recently through the availability of petascale platforms and the increasing sophistication of supernova codes. We will discuss our most recent work on understanding neutrino-driven CCSN explosions employing multi-dimensional neutrino-radiation hydrodynamics simulations with the Chimera code. We discuss the inputs and resulting outputs from these simulations, the role of neutrino radiation transport, and the importance of multi-dimensional fluid flows in shaping the explosions. We also highlight the production of 48Ca in long-running Chimera simulations.

  4. Numerical simulation on the explosive boiling phenomena on the surface of molten metal

    International Nuclear Information System (INIS)

    Chen Deqi; Peng Cheng; Wang Qinghua; Pan Liangming

    2014-01-01

    In this paper, numerical simulation was carried out to investigate the explosive boiling phenomenon on high temperature surface also the influence of vapor growth rate during explosive boiling, vapor condensation in sub-cooled water and the subsequent effect on flowing and heat transfer. The simulation result indicates that the steam on the molten metal surface grows with very high speed, and it pushes away the sub-cooled water around and causes severe flowing. The steam clusters which block the sub-cooled water to rewet the molten metal surface are appearing at the same time. During the growth, lifting off as well as condensation of the steam clusters, the sub-cooled water around is strongly disturbed, and obvious vortexes appear. Conversely, the vortex will influence the steam cluster detachment and cub-cooled water rewetting the metal surface. This simulation visually displays the complex explosive boiling phenomena on the molten metal surface with high temperature. (authors)

  5. Simulation of small-scale coronal explosives due to magnetic reconnections

    International Nuclear Information System (INIS)

    Fan Quanlin; Feng Xueshang; Xiang Changqing; Zhong Dingkun

    2003-01-01

    The dynamics of small-scale explosive phenomena in the lower corona have been simulated by solving the compressible magnetohydrodynamic equations. Numerical results show that the magnetic reconnections in a long coronal current sheet consist of a series of discrete small reconnection events, coalescence of magnetic islands, and plasmoid ejections, corresponding to the explosive events occurring intermittently and as bursts in a mentioned observational case. The generation of magnetic islands via multiple-X-point reconnection and their coalescence processes, to some extent, are qualitatively similar to the sequence of brightenings in the active region NOAA 8668. The strong ejections are possibly related to the recorded extreme ultraviolet (EUV) emitting structures. Morphological comparison and quantitative check of the plasma parameters support this candidate mechanism, and the idea that explosive events that appear to last long may not be single events, but a succession of explosive events either resolved or unresolved. The temporal energy conversion process is also examined

  6. Numerical Simulation of Energy Conversion Mechanism in Electric Explosion

    Science.gov (United States)

    Wanjun, Wang; Junjun, Lv; Mingshui, Zhu; Qiubo, Fu; EFIs Integration R&D Group Team

    2017-06-01

    Electric explosion happens when micron-scale metal films such as copper film is stimulated by short-time current pulse, while generating high temperature and high pressure plasma. The expansion process of the plasma plays an important role in the study of the generation of shock waves and the study of the EOS of matter under high pressure. In this paper, the electric explosion process is divided into two stages: the energy deposition stage and the quasi-isentropic expansion stage, and a dynamic EOS of plasma considering the energy replenishment is established. On this basis, flyer driven by plasma is studied numerically, the pressure and the internal energy of plasma in the energy deposition stage and the quasi - isentropic expansion stage are obtained by comparing the velocity history of the flyer with the experimental results. An energy conversion model is established, and the energy conversion efficiency of each process is obtained, and the influence of impedance matching relationship between flyer and metal plasma on the energy conversion efficiency is proposed in this paper.

  7. Investigating the Effectiveness of Computer Simulations for Chemistry Learning

    Science.gov (United States)

    Plass, Jan L.; Milne, Catherine; Homer, Bruce D.; Schwartz, Ruth N.; Hayward, Elizabeth O.; Jordan, Trace; Verkuilen, Jay; Ng, Florrie; Wang, Yan; Barrientos, Juan

    2012-01-01

    Are well-designed computer simulations an effective tool to support student understanding of complex concepts in chemistry when integrated into high school science classrooms? We investigated scaling up the use of a sequence of simulations of kinetic molecular theory and associated topics of diffusion, gas laws, and phase change, which we designed…

  8. Novel high-fidelity realistic explosion damage simulation for urban environments

    Science.gov (United States)

    Liu, Xiaoqing; Yadegar, Jacob; Zhu, Youding; Raju, Chaitanya; Bhagavathula, Jaya

    2010-04-01

    Realistic building damage simulation has a significant impact in modern modeling and simulation systems especially in diverse panoply of military and civil applications where these simulation systems are widely used for personnel training, critical mission planning, disaster management, etc. Realistic building damage simulation should incorporate accurate physics-based explosion models, rubble generation, rubble flyout, and interactions between flying rubble and their surrounding entities. However, none of the existing building damage simulation systems sufficiently faithfully realize the criteria of realism required for effective military applications. In this paper, we present a novel physics-based high-fidelity and runtime efficient explosion simulation system to realistically simulate destruction to buildings. In the proposed system, a family of novel blast models is applied to accurately and realistically simulate explosions based on static and/or dynamic detonation conditions. The system also takes account of rubble pile formation and applies a generic and scalable multi-component based object representation to describe scene entities and highly scalable agent-subsumption architecture and scheduler to schedule clusters of sequential and parallel events. The proposed system utilizes a highly efficient and scalable tetrahedral decomposition approach to realistically simulate rubble formation. Experimental results demonstrate that the proposed system has the capability to realistically simulate rubble generation, rubble flyout and their primary and secondary impacts on surrounding objects including buildings, constructions, vehicles and pedestrians in clusters of sequential and parallel damage events.

  9. TWO-DIMENSIONAL SIMULATIONS OF EXPLOSIVE ERUPTIONS OF KICK-EM JENNY AND OTHER SUBMARINE VOLCANOS

    Directory of Open Access Journals (Sweden)

    Galen Gisler

    2006-01-01

    Full Text Available Kick-em Jenny, in the Eastern Caribbean, is a submerged volcanic cone that has erupted a dozen or more times since its discovery in 1939. The most likely hazard posed by this volcano is to shipping in the immediate vicinity (through volcanic missiles or loss-of-buoyancy, but it is of interest to estimate upper limits on tsunamis that might be produced by a catastrophic explosive eruption. To this end, we have performed two-dimensional simulations of such an event in a geometry resembling that of Kick-em Jenny with our SAGE adaptive mesh Eulerian multifluid compressible hydrocode. We use realistic equations of state for air, water, and basalt, and follow the event from the initial explosive eruption, through the generation of a transient water cavity and the propagation of waves away from the site. We find that even for extremely catastrophic explosive eruptions, tsunamis from Kick-em Jenny are unlikely to pose significant danger to nearby islands. For comparison, we have also performed simulations of explosive eruptions at the much larger shield volcano Vailulu'u in the Samoan chain, where the greater energy available can produce a more impressive wave. In general, however, we conclude that explosive eruptions do not couple well to water waves. The waves that are produced from such events are turbulent and highly dissipative, and don't propagate well. This is consistent with what we have found previously in simulations of asteroid-impact generated tsunamis. Non-explosive events, however, such as landslides or gas hydrate releases, do couple well to waves, and our simulations of tsunamis generated by sub- aerial and sub-aqueous landslides demonstrate this.

  10. Development of compressible density-based steam explosion simulation code ESE-2

    International Nuclear Information System (INIS)

    Leskovar, M.

    2004-01-01

    A steam explosion is a fuel coolant interaction process by which the energy of the corium is transferred to water in a time-scale smaller than the time-scale for system pressure relief and induces dynamic loading of surrounding structures. A strong enough steam explosion in a nuclear power plant could jeopardize the containment integrity and so lead to a direct release of radioactive material to the environment. To help finding answers on open questions regarding steam explosion understanding and modelling, the steam explosion simulation code ESE-2 is being developed. In contrast to the developed simulation code ESE-1, where the multiphase flow equations are solved with pressure-based numerical methods (best suited for incompressible flow), in ESE-2 densitybased numerical methods (best suited for compressible flow) are used. Therefore ESE-2 will enable an accurate treatment of the whole steam explosion process, which consists of the premixing, triggering, propagation and expansion phase. In the paper the basic characteristics of the mathematical model and the numerical solution procedure in ESE-2 are described. The essence of the numerical treatment is that the convective terms in the multiphase flow equations are calculated with the AUSM+ scheme, which is very time efficient since no field-by-field wave decomposition is needed, using second order accurate discretization. (author)

  11. Source characterization of underground explosions from hydrodynamic-to-elastic coupling simulations

    Science.gov (United States)

    Chiang, A.; Pitarka, A.; Ford, S. R.; Ezzedine, S. M.; Vorobiev, O.

    2017-12-01

    A major improvement in ground motion simulation capabilities for underground explosion monitoring during the first phase of the Source Physics Experiment (SPE) is the development of a wave propagation solver that can propagate explosion generated non-linear near field ground motions to the far-field. The calculation is done using a hybrid modeling approach with a one-way hydrodynamic-to-elastic coupling in three dimensions where near-field motions are computed using GEODYN-L, a Lagrangian hydrodynamics code, and then passed to WPP, an elastic finite-difference code for seismic waveform modeling. The advancement in ground motion simulation capabilities gives us the opportunity to assess moment tensor inversion of a realistic volumetric source with near-field effects in a controlled setting, where we can evaluate the recovered source properties as a function of modeling parameters (i.e. velocity model) and can provide insights into previous source studies on SPE Phase I chemical shots and other historical nuclear explosions. For example the moment tensor inversion of far-field SPE seismic data demonstrated while vertical motions are well-modeled using existing velocity models large misfits still persist in predicting tangential shear wave motions from explosions. One possible explanation we can explore is errors and uncertainties from the underlying Earth model. Here we investigate the recovered moment tensor solution, particularly on the non-volumetric component, by inverting far-field ground motions simulated from physics-based explosion source models in fractured material, where the physics-based source models are based on the modeling of SPE-4P, SPE-5 and SPE-6 near-field data. The hybrid modeling approach provides new prospects in modeling explosion source and understanding the uncertainties associated with it.

  12. Numerical Simulation and Experimental Study on Formation of High Concentration of H2 Generated by Gas Explosion

    Directory of Open Access Journals (Sweden)

    Lei Baiwei

    2016-10-01

    Full Text Available In coal mine fire rescues, if the abnormal increase of gas concentration occurs, it is the primary thing to analyze the reasons and identify sources of the abnormal forming, which is also the basis of judge the combustion state of fire area and formulate proper fire reliefs. Nowadays, related researches have recognized the methane explosion as the source of high concentration of H2 formation, but there are few studies about the conditions and reaction mechanism of gas explosion generating high concentration of H2.Therefore, this paper uses the chemical kinetic calculation software, ChemKin, and the 20L spherical explosion experimental device to simulate the generating process and formation conditions of H2 in gas explosion. The experimental results show that: the decomposition of water vapor is the main base element reaction (R84 which leads to the generation of H2.The free radical H is the key factor to influence the formation of H2 generated from gas explosion. With the gradual increase of gas explosion concentration, the explosive reaction becomes more incomplete, and then the generating quantity of H2 increases gradually. Experimental results of 20L spherical explosion are consistent with the change trend about simulation results, which verifies the accuracy of simulation analysis. The results of explosion experiments show that when gas concentration is higher than 9%, the incomplete reaction of methane explosion increases which leads to the gradual increase of H2 formation.

  13. Numerical simulation of stress wave propagation from underground nuclear explosions

    Energy Technology Data Exchange (ETDEWEB)

    Cherry, J T; Petersen, F L [Lawrence Radiation Laboratory, University of California, Livermore, CA (United States)

    1970-05-01

    This paper presents a numerical model of stress wave propagation (SOC) which uses material properties data from a preshot testing program to predict the stress-induced effects on the rock mass involved in a Plowshare application. SOC calculates stress and particle velocity history, cavity radius, extent of brittle failure, and the rock's efficiency for transmitting stress. The calculations are based on an equation of state for the rock, which is developed from preshot field and laboratory measurements of the rock properties. The field measurements, made by hole logging, determine in situ values of the rock's density, water content, and propagation velocity for elastic waves. These logs also are useful in judging the layering of the rock and in choosing which core samples to test in the laboratory. The laboratory analysis of rock cores includes determination of hydrostatic compressibility to 40 kb, triaxial strength data, tensile strength, Hugoniot elastic limit, and, for the rock near the point of detonation, high-pressure Hugoniot data. Equation-of-state data are presented for rock from three sites subjected to high explosive or underground nuclear shots, including the Hardhat and Gasbuggy sites. SOC calculations of the effects of these two shots on the surrounding rock are compared with the observed effects. In both cases SOC predicts the size of the cavity quite closely. Results of the Gasbuggy calculations indicate that useful predictions of cavity size and chimney height can be made when an adequate preshot testing program is run to determine the rock's equation of state. Seismic coupling is very sensitive to the low-pressure part of the equation of state, and its successful prediction depends on agreement between the logging data and the static compressibility data. In general, it appears that enough progress has been made in calculating stress wave propagation to begin looking at derived numbers, such as number of cracks per zone, for some insight into the

  14. Numerical simulation of stress wave propagation from underground nuclear explosions

    International Nuclear Information System (INIS)

    Cherry, J.T.; Petersen, F.L.

    1970-01-01

    This paper presents a numerical model of stress wave propagation (SOC) which uses material properties data from a preshot testing program to predict the stress-induced effects on the rock mass involved in a Plowshare application. SOC calculates stress and particle velocity history, cavity radius, extent of brittle failure, and the rock's efficiency for transmitting stress. The calculations are based on an equation of state for the rock, which is developed from preshot field and laboratory measurements of the rock properties. The field measurements, made by hole logging, determine in situ values of the rock's density, water content, and propagation velocity for elastic waves. These logs also are useful in judging the layering of the rock and in choosing which core samples to test in the laboratory. The laboratory analysis of rock cores includes determination of hydrostatic compressibility to 40 kb, triaxial strength data, tensile strength, Hugoniot elastic limit, and, for the rock near the point of detonation, high-pressure Hugoniot data. Equation-of-state data are presented for rock from three sites subjected to high explosive or underground nuclear shots, including the Hardhat and Gasbuggy sites. SOC calculations of the effects of these two shots on the surrounding rock are compared with the observed effects. In both cases SOC predicts the size of the cavity quite closely. Results of the Gasbuggy calculations indicate that useful predictions of cavity size and chimney height can be made when an adequate preshot testing program is run to determine the rock's equation of state. Seismic coupling is very sensitive to the low-pressure part of the equation of state, and its successful prediction depends on agreement between the logging data and the static compressibility data. In general, it appears that enough progress has been made in calculating stress wave propagation to begin looking at derived numbers, such as number of cracks per zone, for some insight into the

  15. Simulation Study of Near-Surface Coupling of Nuclear Devices vs. Equivalent High-Explosive Charges

    Energy Technology Data Exchange (ETDEWEB)

    Fournier, Kevin B [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Walton, Otis R [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Benjamin, Russ [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Dunlop, William H [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2014-09-29

    A computational study was performed to examine the differences in near-surface ground-waves and air-blast waves generated by high-explosive energy sources and those generated by much higher energy - density low - yield nuclear sources. The study examined the effect of explosive-source emplacement (i.e., height-of-burst, HOB, or depth-of-burial, DOB) over a range from depths of -35m to heights of 20m, for explosions with an explosive yield of 1-kt . The chemical explosive was modeled by a JWL equation-of-state model for a ~14m diameter sphere of ANFO (~1,200,000kg – 1 k t equivalent yield ), and the high-energy-density source was modeled as a one tonne (1000 kg) plasma of ‘Iron-gas’ (utilizing LLNL’s tabular equation-of-state database, LEOS) in a 2m diameter sphere, with a total internal-energy content equivalent to 1 k t . A consistent equivalent-yield coupling-factor approach was developed to compare the behavior of the two sources. The results indicate that the equivalent-yield coupling-factor for air-blasts from 1 k t ANFO explosions varies monotonically and continuously from a nearly perfec t reflected wave off of the ground surface for a HOB ≈ 20m, to a coupling factor of nearly zero at DOB ≈ -25m. The nuclear air - blast coupling curve, on the other hand, remained nearly equal to a perfectly reflected wave all the way down to HOB’s very near zero, and then quickly dropped to a value near zero for explosions with a DOB ≈ -10m. The near - surface ground - wave traveling horizontally out from the explosive source region to distances of 100’s of meters exhibited equivalent - yield coupling - factors t hat varied nearly linearly with HOB/DOB for the simulated ANFO explosive source, going from a value near zero at HOB ≈ 5m to nearly one at DOB ≈ -25m. The nuclear-source generated near-surface ground wave coupling-factor remained near zero for almost all HOB’s greater than zero, and then appeared to vary nearly - linearly with depth

  16. Simulation of Water Chemistry using and Geochemistry Code, PHREEQE

    Energy Technology Data Exchange (ETDEWEB)

    Chi, J.H. [Korea Electric Power Research Institute, Taejeon (Korea)

    2001-07-01

    This report introduces principles and procedures of simulation for water chemistry using a geochemistry code, PHREEQE. As and example of the application of this code, we described the simulation procedure for titration of an aquatic sample with strong acid to investigate the state of Carbonates in aquatic solution. Major contents of this report are as follows; Concepts and principles of PHREEQE, Kinds of chemical reactions which may be properly simulated by PHREEQE, The definition and meaning of each input data, An example of simulation using PHREEQE. (author). 2 figs., 1 tab.

  17. Quantum chemistry simulation on quantum computers: theories and experiments.

    Science.gov (United States)

    Lu, Dawei; Xu, Boruo; Xu, Nanyang; Li, Zhaokai; Chen, Hongwei; Peng, Xinhua; Xu, Ruixue; Du, Jiangfeng

    2012-07-14

    It has been claimed that quantum computers can mimic quantum systems efficiently in the polynomial scale. Traditionally, those simulations are carried out numerically on classical computers, which are inevitably confronted with the exponential growth of required resources, with the increasing size of quantum systems. Quantum computers avoid this problem, and thus provide a possible solution for large quantum systems. In this paper, we first discuss the ideas of quantum simulation, the background of quantum simulators, their categories, and the development in both theories and experiments. We then present a brief introduction to quantum chemistry evaluated via classical computers followed by typical procedures of quantum simulation towards quantum chemistry. Reviewed are not only theoretical proposals but also proof-of-principle experimental implementations, via a small quantum computer, which include the evaluation of the static molecular eigenenergy and the simulation of chemical reaction dynamics. Although the experimental development is still behind the theory, we give prospects and suggestions for future experiments. We anticipate that in the near future quantum simulation will become a powerful tool for quantum chemistry over classical computations.

  18. Simulations of Si-PIN photodiode based detectors for underground explosives enhanced by ammonium nitrate

    Science.gov (United States)

    Yücel, Mete; Bayrak, Ahmet; Yücel, Esra Barlas; Ozben, Cenap S.

    2018-02-01

    Massive Ammonium Nitrate (NH4-NO3) based explosives buried underground are commonly used in terror attacks. These explosives can be detected using neutron scattering method with some limitations. Simulations are very useful tools for designing a possible detection system for these kind of explosives. Geant4 simulations were used for generating neutrons at 14 MeV energy and tracking them through the scattering off the explosive embedded in soil. Si-PIN photodiodes were used as detector elements in the design for their low costs and simplicity for signal readout electronics. Various neutron-charge particle converters were applied on to the surface of the photodiodes to increase the detection efficiency. Si-PIN photodiodes coated with 6LiF provided the best result for a certain energy interval. Energy depositions in silicon detector from all secondary particles generated including photons were taken into account to generate a realistic background. Humidity of soil, one of the most important parameter for limiting the detection, was also studied.

  19. Radiation chemistry in the Jovian stratosphere - Laboratory simulations

    Science.gov (United States)

    Mcdonald, Gene D.; Thompson, W. R.; Sagan, Carl

    1992-01-01

    The results of the present low-pressure/continuous-flow laboratory simulations of H2/He/CH4/NH3 atmospheres' plasma-induced chemistry indicate radiation yields of both hydrocarbon and N2-containing organic compounds which increase with decreasing pressure. On the basis of these findings, upper limits of 1 million-1 billion molecules/sq cm/sec are established for production rates of major auroral-chemistry species in the Jovian stratosphere. It is noted that auroral processes may account for 10-100 percent of the total abundances of most of the observed polar-region organic species.

  20. NWChem: Quantum Chemistry Simulations at Scale

    Energy Technology Data Exchange (ETDEWEB)

    Apra, Edoardo; Kowalski, Karol; Hammond, Jeff R.; Klemm, Michael

    2015-01-17

    Methods based on quantum mechanics equations have been developed since the 1930's with the purpose of accurately studying the electronic structure of molecules. However, it is only during the last two decades that intense development of new computational algorithms has opened the possibility of performing accurate simulations of challenging molecular processes with high-order many-body methods. A wealth of evidence indicates that the proper inclusion of instantaneous interactions between electrons (or the so-called electron correlation effects) is indispensable for the accurate characterization of chemical reactivity, molecular properties, and interactions of light with matter. The availability of reliable methods for benchmarking of medium-size molecular systems provides also a unique chance to propagate high-level accuracy across spatial scales through the multiscale methodologies. Some of these methods have potential to utilize computational resources in an effi*cient way since they are characterized by high numerical complexity and appropriate level of data granularity, which can be effi*ciently distributed over multi-processor architectures. The broad spectrum of coupled cluster (CC) methods falls into this class of methodologies. Several recent CC implementations clearly demonstrated the scalability of CC formalisms on architectures composed of hundreds thousand computational cores. In this context NWChem provides a collection of Tensor Contraction Engine (TCE) generated parallel implementations of various coupled cluster methods capable of taking advantage of many thousand of cores on leadership class parallel architectures.

  1. Design and validation of inert homemade explosive simulants for ground penetrating radar

    Science.gov (United States)

    VanderGaast, Brian W.; McFee, John E.; Russell, Kevin L.; Faust, Anthony A.

    2015-05-01

    The Canadian Armed Forces (CAF) identified a requirement for inert simulants to act as improvised, or homemade, explosives (IEs) when training on, or evaluating, ground penetrating radar (GPR) systems commonly used in the detection of buried landmines and improvised explosive devices (IEDs). In response, Defence R and D Canada (DRDC) initiated a project to develop IE simulant formulations using commonly available inert materials. These simulants are intended to approximate the expected GPR response of common ammonium nitrate-based IEs, in particular ammonium nitrate/fuel oil (ANFO) and ammonium nitrate/aluminum (ANAl). The complex permittivity over the range of electromagnetic frequencies relevant to standard GPR systems was measured for bulk quantities of these three IEs that had been fabricated at DRDC Suffield Research Centre. Following these measurements, published literature was examined to find benign materials with both a similar complex permittivity, as well as other physical properties deemed desirable - such as low-toxicity, thermal stability, and commercial availability - in order to select candidates for subsequent simulant formulation. Suitable simulant formulations were identified for ANFO, with resulting complex permittivities measured to be within acceptable limits of target values. These IE formulations will now undergo end-user trials with CAF operators in order to confirm their utility. Investigations into ANAl simulants continues. This progress report outlines the development program, simulant design, and current validation results.

  2. Modeling and simulation of explosion effectiveness as a function of blast and crowd characteristics

    Science.gov (United States)

    Usmani, Zeeshan-Ul-Hassan

    Suicide bombing has become one of the most lethal and favorite modus operandi of terrorist organizations around the world. On average, there is a suicide bombing attack every six days somewhere in the world. While various attempts have been made to assess the impact of explosions on structures and military personnel, little has been done on modeling the impact of a blast wave on a crowd in civilian settings. The assessment of an explosion's effect on a crowd can lead to better management of disasters, triage of patients, locating blast victims under the debris, development of protective gear, and safe distance recommendations to reduce the casualties. The overall goal of this work is to predict the magnitude of injuries and lethality on humans from a blast-wave with various explosive and crowd characteristics, and to compare, contrast, and analyze the performance of explosive and injury models against the real-life data of suicide bombing incidents. This thesis introduces BlastSim---a physics based stationary multi-agent simulation platform to model and simulate a suicide bombing event. The agents are constrained by the physical characteristics and mechanics of the blast wave. The BlastSim is programmed to test, analyze, and validate the results of different model combinations under various conditions with different sets of parameters, such as the crowd and explosive characteristics, blockage and human shields, fragmentation and the bomber's position, in 2-dimensional and 3-dimensional environments. The suicide bombing event can be re-created for forensic analysis. The proposed model combinations show a significant performance---the Harold Brode explosive model with Catherine Lee injury model using the blockage stands out consistently to be the best with an overall cumulative accuracy of 87.6%. When comparing against actual data, overall, prediction accuracy can be increased by 71% using this model combination. The J. Clutter with Reflection explosive model using

  3. The Numerical Simulation of the Shock Wave of Coal Gas Explosions in Gas Pipe*

    Science.gov (United States)

    Chen, Zhenxing; Hou, Kepeng; Chen, Longwei

    2018-03-01

    For the problem of large deformation and vortex, the method of Euler and Lagrange has both advantage and disadvantage. In this paper we adopt special fuzzy interface method(volume of fluid). Gas satisfies the conditions of conservation equations of mass, momentum, and energy. Based on explosion and three-dimension fluid dynamics theory, using unsteady, compressible, inviscid hydrodynamic equations and state equations, this paper considers pressure gradient’s effects to velocity, mass and energy in Lagrange steps by the finite difference method. To minimize transport errors of material, energy and volume in Finite Difference mesh, it also considers material transport in Euler steps. Programmed with Fortran PowerStation 4.0 and visualized with the software designed independently, we design the numerical simulation of gas explosion with specific pipeline structure, check the key points of the pressure change in the flow field, reproduce the gas explosion in pipeline of shock wave propagation, from the initial development, flame and accelerate the process of shock wave. This offers beneficial reference and experience to coal gas explosion accidents or safety precautions.

  4. Accelerating Our Understanding of Supernova Explosion Mechanism via Simulations and Visualizations with GenASiS

    Energy Technology Data Exchange (ETDEWEB)

    Budiardja, R. D. [University of Tennessee, Knoxville (UTK); Cardall, Christian Y [ORNL; Endeve, Eirik [ORNL

    2015-01-01

    Core-collapse supernovae are among the most powerful explosions in the Universe, releasing about 1053 erg of energy on timescales of a few tens of seconds. These explosion events are also responsible for the production and dissemination of most of the heavy elements, making life as we know it possible. Yet exactly how they work is still unresolved. One reason for this is the sheer complexity and cost of a self-consistent, multi-physics, and multi-dimensional core-collapse supernova simulation, which is impractical, and often impossible, even on the largest supercomputers we have available today. To advance our understanding we instead must often use simplified models, teasing out the most important ingredients for successful explosions, while helping us to interpret results from higher fidelity multi-physics models. In this paper we investigate the role of instabilities in the core-collapse supernova environment. We present here simulation and visualization results produced by our code GenASiS.

  5. Experimental simulation of lightning, interacting explosions and astrophysical jets with pulsed lasers

    International Nuclear Information System (INIS)

    Villagran-Muniz, M; Sobral, H; Navarro-Gonzalez, R; Velazquez, P F; Raga, A C

    2003-01-01

    Tabletop laboratory experiments have been used to simulate natural lightning, interacting explosions and astrophysical jets. When a high-energy laser pulse is focused in air, a laser-induced plasma (LIP) is produced, that generates a shock wave and an adiabatic expansion of the gas. In our work we have used LIPs in order to simulate lightning, for the study of chemical reactions relevant to atmospheric science. Several diagnostics have been applied to our LIPs, such as deflectometry, shadowgraphy and interferometry, which yield full spatial information of the process (electron density and temperature, the position of the shock wave fronts and the expansion of the hot gas), with a time resolution that ranges from nanoseconds to milliseconds. A new diagnostic alternative was implemented for shadowgraphy, which uses either continuous lasers or conventional light sources. The experimental results have been reproduced by hydrodynamic codes that we have developed. With astrophysical applications in mind, we have simulated and diagnosed the interaction of two explosions, with the aforementioned techniques. For this purpose, two LIPs are synchronized and diagnosed spatially and temporarily. Also, by producing the LIP in a glass sphere with a nozzle that ejects a shock wave and hot gas, we are able to simulate astrophysical jets. With such experiments, astrophysical models developed by us have been validated, showing excellent agreement between experiments and numerical simulations

  6. Application of light-initiated explosive for simulating x-ray blowoff impulse effects on a full scale reentry vehicle

    International Nuclear Information System (INIS)

    Benham, R.A.; Mathews, F.H.; Higgins, P.B.

    1976-01-01

    Laboratory nuclear effects testing allows the study of reentry vehicle response to simulated exoatmospheric x-ray encounters. Light-initiated explosive produces the nearly simultaneous impulse loading of a structure by using a spray painted coating of explosive which is detonated by an intense flash of light. A lateral impulse test on a full scale reentry vehicle is described which demonstrates that the light-initiated explosive technique can be extended to the lateral loading of very large systems involving load discontinuities. This experiment required the development of a diagnostic method for verifying the applied impulse, and development of a large light source for simultaneously initiating the explosive over the surface of the vehicle. Acceptable comparison between measured strain response and code predictions is obtained. The structural capability and internal response of a vehicle subjected to an x-ray environment was determined from a light-initiated explosive test

  7. Simulation of Seismic Waves from Underground Explosions in Geologic Media: FY2009 Progress Report

    Energy Technology Data Exchange (ETDEWEB)

    Rodgers, A; Vorobiev, O; Sjogreen, B; Petersson, N A

    2009-11-09

    This report summarizes work done after one year on project LL09-Sim-NDD-02 entitled 'Exploratory Research: Advanced Simulation of Low Yield Underground Nuclear Explosions To Improve Seismic Yield Estimation and Source Identification'. Work on this effort proceeded in two thrusts: (1) parametric studies of underground explosion generated motions with GEODYN; and (2) coupling of GEODYN to WPP. GEODYN is a code for modeling hydrodynamic (shock-wave) motions in a wide variety of materials, including earth materials. WPP is an anelastic finite difference code for modeling seismic motions. The sensitivity of seismic motions to emplacement conditions was investigated with a series of parametric studies of low-yield (0.2-4 kiloton) chemical high-explosive shots at a range of burial depths in four canonical geologic media (granite, limestone, tuff and alluvium). Results indicate that the material has a strong impact on the seismic motions consistent with previous reports. Motions computed with GEODYN in realistically complex material models are very consistent with reported motions from nuclear tests by Perret and Bass (1975). The amplitude, frequency content and cavity size resulting from explosions are all strongly sensitive to the material strength. Explosions in high-strength (granite) resulted in the highest amplitude, shortest duration pulse and smallest cavities, whereas explosions in low-strength material (alluvium) resulted in the lowest amplitudes, longest duration pulse and larger cavities. The corner frequencies of P-wave motions at take-off angles corresponding to propagation to teleseismic distances show corresponding behavior, with high-strength materials having the highest corner frequency and low-strength materials having low corner frequency. Gravity has an important effect on the cavity size and outgoing motions due work done against lithostatic stress. In fact without gravity the cavity radius and elastic motions are largely insensitive to

  8. Simulation of the chemical environment of a nuclear explosion with exploding wires

    Energy Technology Data Exchange (ETDEWEB)

    Meyer, Walter; Block, Oliver U.J. [Nuclear Engineering, Kansas State University, Manhattan, KS (United States)

    1970-05-15

    The chemical processes in an expanding underground cavity resulting from a nuclear explosion cannot be predicted or controlled as well as such physical characteristics as crater size, magnitude of the outgoing shock wave, or the extent of rock fracturing. However in most underground nuclear explosions it would be desirable to control the chemical and/or physical form and amount of radioactive fallout venting from the explosion. The high temperatures and corresponding high energy densities produced by exploding wires are sufficient to produce in the wire and material immediately surrounding it the temperature (a few thousand degrees) required to simulate the chemical environment of a nuclear explosion in the time interval just preceding the venting of the cavity. The economics and the size of exploding wire apparatus make this type of experiment readily applicable to laboratory study. Design of exploding wire circuits to obtain particular temperatures or energy densities can be completed using several different combinations of circuit and wire conditions. Since the circuit parameters, including charging voltage, capacitor bank capacitance and circuit inductance primarily determine the cost of the necessary laboratory equipment, these parameters should be selected by theoretical expressions while also considering economic factors. Wire parameters are then experimentally determined to produce the most energetic explosions with the selected circuit parameters. A theoretical method applicable to designing exploding wire circuits to produce the desired high temperatures and energy densities in the wire and surrounding sample material has been obtained. The method assumes that a thermal spike of energy is deposited in a low conductivity material (typical of the earth's crust) surrounding the wire. From the assumed temperature distribution in the surrounding sample material the energy which must be deposited in the thermal spike to produce the desired temperature and

  9. USSR Report, Chemistry

    National Research Council Canada - National Science Library

    1986-01-01

    This USSR Report on Chemistry contains articles on Aerosols, Adsorption, Biochemistry, Catalysis, Chemical Industry, Coal Gasification, Electrochemistry, Explosives and Explosions, Fertilizers, Food...

  10. Application of CPML to two-dimension numerical simulation of nuclear electromagnetic pulse from air explosions

    International Nuclear Information System (INIS)

    Gao Chunxia; Wang Lianghou

    2005-01-01

    The characteristics of different types of PML were analyzed and the convolutional PML was chosen to truncate the open boundaries in numerical simulation of nuclear electromagnetic pulse from air explosions. On the basis of the split-field PML and the plane-wave solution of electromagnetic field in free space, the unsplit-field PML was constructed. By applying the convolutional theorem of Fourier transform, the discrete iterative equations of electromagnetic field components were presented in the CPML media under the two-dimension prolate-spheroidal coordinate system. The numerical results indicate that the method of CPML can largely decrease calculation errors of boundary fields. (authors)

  11. Monte Carlo simulation of explosive detection system based on a Deuterium-Deuterium (D-D) neutron generator.

    Science.gov (United States)

    Bergaoui, K; Reguigui, N; Gary, C K; Brown, C; Cremer, J T; Vainionpaa, J H; Piestrup, M A

    2014-12-01

    An explosive detection system based on a Deuterium-Deuterium (D-D) neutron generator has been simulated using the Monte Carlo N-Particle Transport Code (MCNP5). Nuclear-based explosive detection methods can detect explosives by identifying their elemental components, especially nitrogen. Thermal neutron capture reactions have been used for detecting prompt gamma emission (10.82MeV) following radiative neutron capture by (14)N nuclei. The explosive detection system was built based on a fully high-voltage-shielded, axial D-D neutron generator with a radio frequency (RF) driven ion source and nominal yield of about 10(10) fast neutrons per second (E=2.5MeV). Polyethylene and paraffin were used as moderators with borated polyethylene and lead as neutron and gamma ray shielding, respectively. The shape and the thickness of the moderators and shields are optimized to produce the highest thermal neutron flux at the position of the explosive and the minimum total dose at the outer surfaces of the explosive detection system walls. In addition, simulation of the response functions of NaI, BGO, and LaBr3-based γ-ray detectors to different explosives is described. Copyright © 2014 Elsevier Ltd. All rights reserved.

  12. Penetration Evaluation of Explosively Formed Projectiles Through Air and Water Using Insensitive Munition: Simulative and Experimental Studies

    Directory of Open Access Journals (Sweden)

    M. Ahmed

    2016-02-01

    Full Text Available The process of formation, flying, penetration of explosively-formed projectiles (EFP and the effect of water on performance of the charge for underwater applications is simulated by Ansysis Autodyn 2D-Hydro code. The main objective of an explosively formed projectile designed for underwater applications is to disintegrate the target at longer standoff distances. In this paper we have simulated the explosively formed projectile from OFHC-Copper liner for 1200 conical angle. The Affect of water on the penetration of EFP is determined by simulations from Ansysis Autodyn 2-D Hydrocode and by varying depth of water from 1CD-5CD. The depth of penetration against steel target is measured experimentally. Flash X-Ray Radiography (FXR is used to capture EFP jet formation and its penetration against target is measured by depth of penetration experiments. Simulation results are compared with experimental results. The difference in simulated and experimental results for depth of penetration is about 7 mm, which lies within favorable range of error. The jet formation captured from FXR is quite clear and jet velocity determined from Flash X-ray radiography is the same as the ones obtained by using other high explosives. Therefore, it is indicated that Insensitive Munition (8701 can be utilized instead of Polymer Bonded Explosives (PBX for air and underwater environments with great reliability and without any hazard.

  13. Material properties influence on steam explosion efficiency. Prototypic versus simulant melts, eutectic versus non-eutectic melts

    International Nuclear Information System (INIS)

    Leskovar, M.; Mavko, B.

    2006-01-01

    A steam explosion may occur during a severe nuclear reactor accident if the molten core comes into contact with the coolant water. A strong enough steam explosion in a nuclear power plant could jeopardize the containment integrity and so lead to a direct release of radioactive material to the environment. Details of processes taking place prior and during the steam explosion have been experimentally studied for a number of years with adjunct efforts in modelling these processes to address the scaling of these experiments. Steam explosion experiments have shown that there are important differences of behaviour between simulant and prototypical melts, and that also at prototypical melts the fuel coolant interactions depend on the composition of the corium. In experiments with prototypic materials no spontaneous steam explosions occurred (except with an eutectic composition), whereas with simulant materials the steam explosions were triggered spontaneously. The energy conversion ratio of steam explosions with prototypic melts is at least one order of magnitude lower than the energy conversion ratio of steam explosions with simulant melts. Although the different behaviour of prototypic and simulant melts has been known for a number of years, there is no reliable explanation for these differences. Consequently it is not possible to reliably estimate whether corium would behave so non-explosive also in reactor conditions, where the mass of poured melt is nearly three orders of magnitude larger than in experimental conditions. An even more fascinating material effect was observed recently at corium experiments with eutectic and non-eutectic compositions. It turned out that eutectic corium always exploded spontaneously, whereas non-eutectic corium never exploded spontaneously. In the paper, a possible explanation of both material effects (prototypic/simulant melts, eutectic/non-eutectic corium) on the steam explosion is provided. A model for the calculation of the

  14. Computational Flame Diagnostics for Direct Numerical Simulations with Detailed Chemistry of Transportation Fuels

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Tianfeng [Univ. of Connecticut, Storrs, CT (United States)

    2017-02-16

    The goal of the proposed research is to create computational flame diagnostics (CFLD) that are rigorous numerical algorithms for systematic detection of critical flame features, such as ignition, extinction, and premixed and non-premixed flamelets, and to understand the underlying physicochemical processes controlling limit flame phenomena, flame stabilization, turbulence-chemistry interactions and pollutant emissions etc. The goal has been accomplished through an integrated effort on mechanism reduction, direct numerical simulations (DNS) of flames at engine conditions and a variety of turbulent flames with transport fuels, computational diagnostics, turbulence modeling, and DNS data mining and data reduction. The computational diagnostics are primarily based on the chemical explosive mode analysis (CEMA) and a recently developed bifurcation analysis using datasets from first-principle simulations of 0-D reactors, 1-D laminar flames, and 2-D and 3-D DNS (collaboration with J.H. Chen and S. Som at Argonne, and C.S. Yoo at UNIST). Non-stiff reduced mechanisms for transportation fuels amenable for 3-D DNS are developed through graph-based methods and timescale analysis. The flame structures, stabilization mechanisms, local ignition and extinction etc., and the rate controlling chemical processes are unambiguously identified through CFLD. CEMA is further employed to segment complex turbulent flames based on the critical flame features, such as premixed reaction fronts, and to enable zone-adaptive turbulent combustion modeling.

  15. Faster quantum chemistry simulation on fault-tolerant quantum computers

    International Nuclear Information System (INIS)

    Cody Jones, N; McMahon, Peter L; Yamamoto, Yoshihisa; Whitfield, James D; Yung, Man-Hong; Aspuru-Guzik, Alán; Van Meter, Rodney

    2012-01-01

    Quantum computers can in principle simulate quantum physics exponentially faster than their classical counterparts, but some technical hurdles remain. We propose methods which substantially improve the performance of a particular form of simulation, ab initio quantum chemistry, on fault-tolerant quantum computers; these methods generalize readily to other quantum simulation problems. Quantum teleportation plays a key role in these improvements and is used extensively as a computing resource. To improve execution time, we examine techniques for constructing arbitrary gates which perform substantially faster than circuits based on the conventional Solovay–Kitaev algorithm (Dawson and Nielsen 2006 Quantum Inform. Comput. 6 81). For a given approximation error ϵ, arbitrary single-qubit gates can be produced fault-tolerantly and using a restricted set of gates in time which is O(log ϵ) or O(log log ϵ); with sufficient parallel preparation of ancillas, constant average depth is possible using a method we call programmable ancilla rotations. Moreover, we construct and analyze efficient implementations of first- and second-quantized simulation algorithms using the fault-tolerant arbitrary gates and other techniques, such as implementing various subroutines in constant time. A specific example we analyze is the ground-state energy calculation for lithium hydride. (paper)

  16. Steam explosion triggering phenomena: stainless steel and corium-E simulants studied with a floodable arc melting apparatus

    International Nuclear Information System (INIS)

    Nelson, L.S.; Buxton, L.D.

    1978-05-01

    Laboratory-scale experiments on the thermal interaction of light water reactor core materials with water have been performed. Samples (10--35 g) of Type 304 stainless steel and Corium-E simulants were each flooded with approximately 1.5 litres of water to determine whether steam explosions would occur naturally. Many of the experiments also employed artificially induced pressure transients in an attempt to initiate steam explosions. Vigorous interactions were not observed when the triggering pulse was not applied, and for stainless steel the triggering pulse initiated only coarse fragmentation. Two-stage, pressure-producing interactions were triggered for an ''oxidic'' Corium-E simulant. An impulse-initiated gas release theory has been simulated to explain the initial sample fragmentation. Although the delayed second stage of the event is not fully understood, it does not appear to be readily explained with classical vapor explosion theory. Rather, some form of metastability of the melt seems to be involved

  17. Using Transport Diagnostics to Understand Chemistry Climate Model Ozone Simulations

    Science.gov (United States)

    Strahan, S. E.; Douglass, A. R.; Stolarski, R. S.; Akiyoshi, H.; Bekki, S.; Braesicke, P.; Butchart, N.; Chipperfield, M. P.; Cugnet, D.; Dhomse, S.; hide

    2010-01-01

    We demonstrate how observations of N2O and mean age in the tropical and midlatitude lower stratosphere (LS) can be used to identify realistic transport in models. The results are applied to 15 Chemistry Climate Models (CCMs) participating in the 2010 WMO assessment. Comparison of the observed and simulated N2O/mean age relationship identifies models with fast or slow circulations and reveals details of model ascent and tropical isolation. The use of this process-oriented N2O/mean age diagnostic identifies models with compensating transport deficiencies that produce fortuitous agreement with mean age. We compare the diagnosed model transport behavior with a model's ability to produce realistic LS O3 profiles in the tropics and midlatitudes. Models with the greatest tropical transport problems show the poorest agreement with observations. Models with the most realistic LS transport agree more closely with LS observations and each other. We incorporate the results of the chemistry evaluations in the SPARC CCMVal Report (2010) to explain the range of CCM predictions for the return-to-1980 dates for global (60 S-60 N) and Antarctic column ozone. Later (earlier) Antarctic return dates are generally correlated to higher (lower) vortex Cl(sub y) levels in the LS, and vortex Cl(sub y) is generally correlated with the model's circulation although model Cl(sub y) chemistry or Cl(sub y) conservation can have a significant effect. In both regions, models that have good LS transport produce a smaller range of predictions for the return-to-1980 ozone values. This study suggests that the current range of predicted return dates is unnecessarily large due to identifiable model transport deficiencies.

  18. Phase chemistry and radionuclide retention from simulated tank sludges

    International Nuclear Information System (INIS)

    KRUMHANSL, JAMES L.; LIU, J.; ARTHUR, SARA E.; HUTCHERSON, SHEILA K.; QIAN, MORRIS; ANDERSON, HOWARD L.

    2000-01-01

    Decommissioning high level nuclear waste tanks will leave small amounts of residual sludge clinging to the walls and floor of the structures. The permissible amount of material left in the tanks depends on the radionuclide release characteristics of the sludge. At present, no systematic process exists for assessing how much of the remaining inventory will migrate, and which radioisotopes will remain relatively fixed. Working with actual sludges is both dangerous and prohibitively expensive. Consequently, methods were developed for preparing sludge simulants and doping them with nonradioactive surrogates for several radionuclides and RCRA metals of concern in actual sludges. The phase chemistry of these mixes was found to be a reasonable match for the main phases in actual sludges. Preliminary surrogate release characteristics for these sludges were assessed by lowering the ionic strength and pH of the sludges in the manner that would occur if normal groundwater gained access to a decommissioned tank. Most of the Se, Cs and Tc in the sludges will be released into the first pulse of groundwater passing through the sludge. A significant fraction of the other surrogates will be retained indefinitely by the sludges. This prolonged sequestration results from a combination coprecipitated and sorbed into or onto relatively insoluble phases such as apatite, hydrous oxides of Fe, Al, Bi and rare earth oxides and phosphates. The coprecipitated fraction cannot be released until the host phase dissolves or recrystallizes. The sorbed fraction can be released by ion exchange processes as the pore fluid chemistry changes. However, these releases can be predicted based on a knowledge of the fluid composition and the surface chemistry of the solids. In this regard, the behavior of the hydrous iron oxide component of most sludges will probably play a dominant role for many cationic radionuclides while the hydrous aluminum oxides may be more important in governing anion releases

  19. A hybrid formulation for the numerical simulation of condensed phase explosives

    Science.gov (United States)

    Michael, L.; Nikiforakis, N.

    2016-07-01

    In this article we present a new formulation and an associated numerical algorithm, for the simulation of combustion and transition to detonation of condensed-phase commercial- and military-grade explosives, which are confined by (or in general interacting with one or more) compliant inert materials. Examples include confined rate-stick problems and interaction of shock waves with gas cavities or solid particles in explosives. This formulation is based on an augmented Euler approach to account for the mixture of the explosive and its products, and a multi-phase diffuse interface approach to solve for the immiscible interaction between the mixture and the inert materials, so it is in essence a hybrid (augmented Euler and multi-phase) model. As such, it has many of the desirable features of the two approaches and, critically for our applications of interest, it provides the accurate recovery of temperature fields across all components. Moreover, it conveys a lot more physical information than augmented Euler, without the complexity of full multi-phase Baer-Nunziato-type models or the lack of robustness of augmented Euler models in the presence of more than two components. The model can sustain large density differences across material interfaces without the presence of spurious oscillations in velocity and pressure, and it can accommodate realistic equations of state and arbitrary (pressure- or temperature-based) reaction-rate laws. Under certain conditions, we show that the formulation reduces to well-known augmented Euler or multi-phase models, which have been extensively validated and used in practice. The full hybrid model and its reduced forms are validated against problems with exact (or independently-verified numerical) solutions and evaluated for robustness for rate-stick and shock-induced cavity collapse case-studies.

  20. The simulation of air recirculation and fire/explosion phenomena within a semiconductor factory

    International Nuclear Information System (INIS)

    I, Yet-Pole; Chiu, Y.-L.; Wu, S.-J.

    2009-01-01

    The semiconductor industry is the collection of capital-intensive firms that employ a variety of hazardous chemicals and engage in the design and fabrication of semiconductor devices. Owing to its processing characteristics, the fully confined structure of the fabrication area (fab) and the vertical airflow ventilation design restrict the applications of traditional consequence analysis techniques that are commonly used in other industries. The adverse situation also limits the advancement of a fire/explosion prevention design for the industry. In this research, a realistic model of a semiconductor factory with a fab, sub-fabrication area, supply air plenum, and return air plenum structures was constructed and the computational fluid dynamics algorithm was employed to simulate the possible fire/explosion range and its severity. The semiconductor factory has fan module units with high efficiency particulate air filters that can keep the airflow uniform within the cleanroom. This condition was modeled by 25 fans, three layers of porous ceiling, and one layer of porous floor. The obtained results predicted very well the real airflow pattern in the semiconductor factory. Different released gases, leak locations, and leak rates were applied to investigate their influence on the hazard range and severity. Common mitigation measures such as a water spray system and a pressure relief panel were also provided to study their potential effectiveness to relieve thermal radiation and overpressure hazards within a fab. The semiconductor industry can use this simulation procedure as a reference on how to implement a consequence analysis for a flammable gas release accident within an air recirculation cleanroom

  1. Modelling of turbulence and combustion for simulation of gas explosions in complex geometries

    Energy Technology Data Exchange (ETDEWEB)

    Arntzen, Bjoern Johan

    1998-12-31

    This thesis analyses and presents new models for turbulent reactive flows for CFD (Computational Fluid Dynamics) simulation of gas explosions in complex geometries like offshore modules. The course of a gas explosion in a complex geometry is largely determined by the development of turbulence and the accompanying increased combustion rate. To be able to model the process it is necessary to use a CFD code as a starting point, provided with a suitable turbulence and combustion model. The modelling and calculations are done in a three-dimensional finite volume CFD code, where complex geometries are represented by a porosity concept, which gives porosity on the grid cell faces, depending on what is inside the cell. The turbulent flow field is modelled with a k-{epsilon} turbulence model. Subgrid models are used for production of turbulence from geometry not fully resolved on the grid. Results from laser doppler anemometry measurements around obstructions in steady and transient flows have been analysed and the turbulence models have been improved to handle transient, subgrid and reactive flows. The combustion is modelled with a burning velocity model and a flame model which incorporates the burning velocity into the code. Two different flame models have been developed: SIF (Simple Interface Flame model), which treats the flame as an interface between reactants and products, and the {beta}-model where the reaction zone is resolved with about three grid cells. The flame normally starts with a quasi laminar burning velocity, due to flame instabilities, modelled as a function of flame radius and laminar burning velocity. As the flow field becomes turbulent, the flame uses a turbulent burning velocity model based on experimental data and dependent on turbulence parameters and laminar burning velocity. The laminar burning velocity is modelled as a function of gas mixture, equivalence ratio, pressure and temperature in reactant. Simulations agree well with experiments. 139

  2. Damage assessment of mission essential buildings based on simulation studies of low yield explosives

    Science.gov (United States)

    Allen, Thomas G. L.

    2006-04-01

    There has been a lack of investigations related to low yield explosives instigated by terrorist on small but high occupancy buildings. Also, mitigating the threat of terrorist attacks against high occupancy buildings with network equipment essential to the mission of an organization is a challenging task. At the same time, it is difficult to predict how, why, and when terrorists may attack theses assets. Many factors must be considered in creating a safe building environment. Although it is possible that the dominant threat mode may change in the future, bombings have historically been a favorite tactic of terrorists. Ingredients for homemade bombs are easily obtained on the open market, as are the techniques for making bombs. Bombings are easy and quick to execute. This paper discusses the problems with and provides insights of experience gained in analyzing small scale explosions on older military base buildings. In this study, we examine the placement of various bombs on buildings using the shock wave simulation code CTH and examine the damage effects on the interior of the building, particularly the damage that is incurred on a computer center. These simulation experiments provide data on the effectiveness of a building's security and an understanding of the phenomenology of shocks as they propagate through rooms and corridors. It's purpose is to motivate researchers to take the seriousness of small yield explosives on moderately sized buildings. Visualizations from this analysis are used to understand the complex flow of the air blasts around corridors and hallways. Finally, we make suggestions for improving the mitigation of such terrorist attacks. The intent of this study is not to provide breakthrough technology, but to provide a tool and a means for analyzing the material hardness of a building and to eventually provide the incentive for more security. The information mentioned in this paper is public domain information and easily available via the

  3. Multi-phase chemistry in process simulation - MASIT04 (VISTA)

    Energy Technology Data Exchange (ETDEWEB)

    Brink, A.; Li Bingzhi; Hupa, M. (Aabo Akademi University, Combustion and Materials Chemistry, Turku (Finland)) (and others)

    2008-07-01

    A new generation of process models has been developed by using advanced multi-phase thermochemistry. The generality of the thermodynamic free energy concept enables use of common software tools for high and low temperature processes. Reactive multi-phase phenomena are integrated to advanced simulation procedures by using local equilibrium or constrained state free energy computation. The high-temperature applications include a process model for the heat recovery of copper flash smelting and coupled models for converter and bloom casting operations in steel-making. Wet suspension models are developed for boiler and desalination water chemistry, flash evaporation of black liquor and for selected fibre-line and paper-making processes. The simulation combines quantitative physical and chemical data from reactive flows to form their visual images, thus providing efficient tools for engineering design and industrial decision-making. Economic impacts are seen as both better process operations and improved end products. The software tools developed are internationally commercialised and being used to support Finnish process technology exports. (orig.)

  4. Premixing and steam explosion phenomena in the tests with stratified melt-coolant configuration and binary oxidic melt simulant materials

    Energy Technology Data Exchange (ETDEWEB)

    Kudinov, Pavel, E-mail: pavel@safety.sci.kth.se; Grishchenko, Dmitry, E-mail: dmitry@safety.sci.kth.se; Konovalenko, Alexander, E-mail: kono@kth.se; Karbojian, Aram, E-mail: karbojan@kth.se

    2017-04-01

    Highlights: • Steam explosion in stratified melt-coolant configuration is studied experimentally. • Different binary oxidic melt simulant materials were used. • Five spontaneous steam explosions were observed. • Instability of melt-coolant interface and formation of premixing layer was observed. • Explosion strength is influenced by melt superheat and water subcooling. - Abstract: Steam explosion phenomena in stratified melt-coolant configuration are considered in this paper. Liquid corium layer covered by water on top can be formed in severe accident scenarios with (i) vessel failure and release of corium melt into a relatively shallow water pool; (ii) with top flooding of corium melt layer. In previous assessments of potential energetics in stratified melt-coolant configuration, it was assumed that melt and coolant are separated by a stable vapor film and there is no premixing prior to the shock wave propagation. This assumption was instrumental for concluding that the amount of energy that can be released in such configuration is not of safety importance. However, several recent experiments carried out in Pouring and Under-water Liquid Melt Spreading (PULiMS) facility with up to 78 kg of binary oxidic corium simulants mixtures have resulted in spontaneous explosions with relatively high conversion ratios (order of one percent). The instability of the melt-coolant interface, melt splashes and formation of premixing layer were observed in the tests. In this work, we present results of experiments carried out more recently in steam explosion in stratified melt-coolant configuration (SES) facility in order to shed some light on the premixing phenomena and assess the influence of the test conditions on the steam explosion energetics.

  5. Comparative parametric numerical simulations of materials used as liners in the explosively formed projectiles (EFPs)

    International Nuclear Information System (INIS)

    Hussain, G.; Sanaullah, K.

    2009-01-01

    A conventional shaped charge comprises a conical metal liner projecting a hyper velocity jet of metal that is able to penetrate to great depths into steel armour. However, misalignment problems exist in tandem with jet break up and spewing particles that greatly diminish its penetration power. An EFP, on the other hand, has a liner in the shape of a geometrical recess. The force of the blast molds the liner into a number of configurations, depending on the geometry and the explosive detonation characteristics. This paper presents comparative parametric numerical simulations of materials used as liners in the explosively formed projectiles EFPs. Numerical simulations are carried out using AUTODYN 2D hydrocode to study effects of liner's materials on the shape, velocity, traveled distance, time, pressure, internal energy, temperature, yield stress, divergence or stability, density, compression, and length to diameter (L/D) ratio of EFPs. These parameters are estimated at the instants of maximum as well as at stable velocities. The parametric study reveals that aluminum has maximum velocity in shortest time among the liner materials. From this reason, it was concluded effective standoff was greater for aluminum than more denser metals. Maximum velocity and traveled distance of Tantalum EFP is found to be minimum which may be due to low thermal softening exponent and larger hardening exponent. The simulated yield stress and pressure developed in the Fe EFP reaches at maximum. The L/D ratio for Copper is found to be maximum which supports maximum penetration. From the stability point of view, 1006 MS is found to be the most reliable liner material due to minimum divergence. Generally all liner materials have similar effects of all parameters like pressure, internal energy, temperature, yield stress, divergence or stability, density, compression at the instants of maximum as well as at stable velocities except L/D ratio of EFPs. At the instant of maximum velocity, L

  6. Prediction of shock initiation thresholds and ignition probability of polymer-bonded explosives using mesoscale simulations

    Science.gov (United States)

    Kim, Seokpum; Wei, Yaochi; Horie, Yasuyuki; Zhou, Min

    2018-05-01

    The design of new materials requires establishment of macroscopic measures of material performance as functions of microstructure. Traditionally, this process has been an empirical endeavor. An approach to computationally predict the probabilistic ignition thresholds of polymer-bonded explosives (PBXs) using mesoscale simulations is developed. The simulations explicitly account for microstructure, constituent properties, and interfacial responses and capture processes responsible for the development of hotspots and damage. The specific mechanisms tracked include viscoelasticity, viscoplasticity, fracture, post-fracture contact, frictional heating, and heat conduction. The probabilistic analysis uses sets of statistically similar microstructure samples to directly mimic relevant experiments for quantification of statistical variations of material behavior due to inherent material heterogeneities. The particular thresholds and ignition probabilities predicted are expressed in James type and Walker-Wasley type relations, leading to the establishment of explicit analytical expressions for the ignition probability as function of loading. Specifically, the ignition thresholds corresponding to any given level of ignition probability and ignition probability maps are predicted for PBX 9404 for the loading regime of Up = 200-1200 m/s where Up is the particle speed. The predicted results are in good agreement with available experimental measurements. A parametric study also shows that binder properties can significantly affect the macroscopic ignition behavior of PBXs. The capability to computationally predict the macroscopic engineering material response relations out of material microstructures and basic constituent and interfacial properties lends itself to the design of new materials as well as the analysis of existing materials.

  7. Implications of Lagrangian transport for coupled chemistry-climate simulations

    Science.gov (United States)

    Stenke, A.; Dameris, M.; Grewe, V.; Garny, H.

    2008-10-01

    For the first time a purely Lagrangian transport algorithm is applied in a fully coupled chemistry-climate model (CCM). We use the Lagrangian scheme ATTILA for the transport of water vapour, cloud water and chemical trace species in the ECHAM4.L39(DLR)/CHEM (E39C) CCM. The advantage of the Lagrangian approach is that it is numerically non-diffusive and therefore maintains steeper and more realistic gradients than the operational semi-Lagrangian transport scheme. In case of radiatively active species changes in the simulated distributions feed back to model dynamics which in turn affect the modelled transport. The implications of the Lagrangian transport scheme for stratospheric model dynamics and tracer distributions in the upgraded model version E39C-ATTILA (E39C-A) are evaluated by comparison with observations and results of the E39C model with the operational semi-Lagrangian advection scheme. We find that several deficiencies in stratospheric dynamics in E39C seem to originate from a pronounced modelled wet bias and an associated cold bias in the extra-tropical lowermost stratosphere. The reduction of the simulated moisture and temperature bias in E39C-A leads to a significant advancement of stratospheric dynamics in terms of the mean state as well as annual and interannual variability. As a consequence of the favourable numerical characteristics of the Lagrangian transport scheme and the improved model dynamics, E39C-A generally shows more realistic stratospheric tracer distributions: Compared to E39C high stratospheric chlorine (Cly) concentrations extend further downward and agree now well with analyses derived from observations. Therefore E39C-A realistically covers the altitude of maximum ozone depletion in the stratosphere. The location of the ozonopause, i.e. the transition from low tropospheric to high stratospheric ozone values, is also clearly improved in E39C-A. Furthermore, the simulated temporal evolution of stratospheric Cly in the past is

  8. Dependence of hotspot initiation on void distribution in high explosive crystals simulated with molecular dynamics

    Science.gov (United States)

    Herring, Stuart Davis

    Microscopic defects may dramatically affect the susceptibility of high explosives to shock initiation. Such defects redirect the shock's energy and become hotspots (concentrations of stress and heat) that can initiate chemical reactions. Sufficiently large or numerous defects may produce a self-sustaining deflagration or even detonation from a shock notably too weak to detonate defect-free samples. The effects of circular or spherical voids on the shock sensitivity of a model (two- or three-dimensional) high explosive crystal are considered. We simulate a piston impact using molecular dynamics with a Reactive Empirical Bond Order (REBO) model potential for a sub-micron, sub-ns exothermic reaction in a diatomic molecular solid. In both dimensionalities, the probability of initiating chemical reactions rises more suddenly with increasing piston velocity for larger voids that collapse more deterministically. A void of even 10 nm radius (˜39 interatomic spacings) reduces the minimum initiating velocity by a factor of 4 (8 in 3D). The transition at larger velocities to detonation is studied in micron-long samples with a single void (and its periodic images). Reactions during the shock traversal increase rapidly with velocity, then become a reliable detonation. In 2D, a void of radius 2.5 nm reduces the critical velocity by 10% from the perfect crystal; a Pop plot of the detonation delays at higher velocities shows a characteristic pressure dependence. 3D samples are more likely to react but less to detonate. In square lattices of voids, reducing the (common) void radius or increasing the porosity without changing the other parameter causes the hotspots to consume the material faster and detonation to occur sooner and at lower velocities. Early behavior is seen to follow a very simple ignition and growth model; the pressure exponents are more realistic than with single voids. The hotspots collectively develop a broad pressure wave (a sonic, diffuse deflagration front

  9. Modeling of tamped and decoupled explosions in salt (simulation is easy. Prediction is difficult exclamation point)

    International Nuclear Information System (INIS)

    Goldstein, P.; Glenn, L.A.

    1993-01-01

    We compare predictions of the strain hardening model of Glenn (1990), with and without damage, to free field and seismic observations of SALMON, STERLING, and 64 kt (tamped) and 8 kt (decoupled) explosions in an Azgir salt dome in the former Soviet Union (FSU). We find good agreement between the model (without damage) and observations of both SALMON and STERLING. In contrast, the average spectral ratio of the tamped to decoupled Azgir explosions is systematically smaller than predicted by the strain hardening model without damage. Much better agreement is obtained when damage is included in the model of the decoupled Azgir explosion

  10. Modeling of tamped and decoupled explosions in salt (Simulation is easy. Prediction is difficult exclamation point)

    International Nuclear Information System (INIS)

    Goldstein, P.; Glenn, L.A.

    1993-05-01

    We compare predictions of the strain hardening model of Glenn (1990), with and without damage, to free field and seismic observations of SALMON, STERLING, and 64 kt (tamped) and 8 kt (decoupled) explosions in an Azgir salt dome in the former Soviet Union (FSU). We find good agreement between the model (without damage) and observations of both SALMON and STERLING. In contrast, the average spectral ratio of the tamped to decoupled Azgir explosions is systematically smaller than predicted by the strain hardening model without damage. Much better agreement is obtained when damage is included in the model of the decoupled Azgir explosion

  11. Experimental simulation of the energy parameters of the "ATLAS" capacitor bank using a disk explosive-magnetic generator

    CERN Document Server

    Buyko, A M; Gorbachev, Yu N; Yegorychev, B T; Zmushko, V V; Ivanov, V A; Ivanova, G G; Kuzaev, A I; Kulagin, A A; Mokhov, V N; Pavlii, V V; Pak, S V; Petrukhin, A A; Skobelev, A N; Sofronov, V N; Chernyshev, V K; Yakubov, V B; Anderson, B G; Atchison, W L; Clark, D A; Faehl, R J; Lindemuth, I R; Reinovsky, R E; Rodrigues, G; Stokes, J L; Tabaka, L J

    2001-01-01

    A joint US/Russian Advanced Liner Technology experiment ALT-1 was conducted to simulate the anticipated performance of the Atlas capacitor bank. A disk-explosive magnetic generator and foil opening switch were used to produce an electrical current waveform that reached a peak value of 32.5 MA and that imploded an aluminum liner to an inner surface velocity of 12 km/s. (6 refs).

  12. The sensitivity studies of a landmine explosive detection system based on neutron backscattering using Monte Carlo simulation

    Directory of Open Access Journals (Sweden)

    Khan Hamda

    2017-01-01

    Full Text Available This paper carries out a Monte Carlo simulation of a landmine detection system, using the MCNP5 code, for the detection of concealed explosives such as trinitrotoluene and cyclonite. In portable field detectors, the signal strength of backscattered neutrons and gamma rays from thermal neutron activation is sensitive to a number of parameters such as the mass of explosive, depth of concealment, neutron moderation, background soil composition, soil porosity, soil moisture, multiple scattering in the background material, and configuration of the detection system. In this work, a detection system, with BF3 detectors for neutrons and sodium iodide scintillator for g-rays, is modeled to investigate the neutron signal-to-noise ratio and to obtain an empirical formula for the photon production rate Ri(n,γ= SfGfMf(d,m from radiative capture reactions in constituent nuclides of trinitrotoluene. This formula can be used for the efficient landmine detection of explosives in quantities as small as ~200 g of trinitrotoluene concealed at depths down to about 15 cm. The empirical formula can be embedded in a field programmable gate array on a field-portable explosives' sensor for efficient online detection.

  13. PROGENITOR-DEPENDENT EXPLOSION DYNAMICS IN SELF-CONSISTENT, AXISYMMETRIC SIMULATIONS OF NEUTRINO-DRIVEN CORE-COLLAPSE SUPERNOVAE

    Energy Technology Data Exchange (ETDEWEB)

    Summa, Alexander; Hanke, Florian; Janka, Hans-Thomas; Melson, Tobias [Max-Planck-Institut für Astrophysik, Karl-Schwarzschild-Str. 1, D-85748 Garching (Germany); Marek, Andreas [Max Planck Computing and Data Facility (MPCDF), Gießenbachstr. 2, D-85748 Garching (Germany); Müller, Bernhard, E-mail: asumma@mpa-garching.mpg.de, E-mail: thj@mpa-garching.mpg.de [Astrophysics Research Centre, School of Mathematics and Physics, Queen’s University Belfast, Belfast, BT7 1NN (United Kingdom)

    2016-07-01

    We present self-consistent, axisymmetric core-collapse supernova simulations performed with the Prometheus-Vertex code for 18 pre-supernova models in the range of 11–28 M {sub ⊙}, including progenitors recently investigated by other groups. All models develop explosions, but depending on the progenitor structure, they can be divided into two classes. With a steep density decline at the Si/Si–O interface, the arrival of this interface at the shock front leads to a sudden drop of the mass-accretion rate, triggering a rapid approach to explosion. With a more gradually decreasing accretion rate, it takes longer for the neutrino heating to overcome the accretion ram pressure and explosions set in later. Early explosions are facilitated by high mass-accretion rates after bounce and correspondingly high neutrino luminosities combined with a pronounced drop of the accretion rate and ram pressure at the Si/Si–O interface. Because of rapidly shrinking neutron star radii and receding shock fronts after the passage through their maxima, our models exhibit short advection timescales, which favor the efficient growth of the standing accretion-shock instability. The latter plays a supportive role at least for the initiation of the re-expansion of the stalled shock before runaway. Taking into account the effects of turbulent pressure in the gain layer, we derive a generalized condition for the critical neutrino luminosity that captures the explosion behavior of all models very well. We validate the robustness of our findings by testing the influence of stochasticity, numerical resolution, and approximations in some aspects of the microphysics.

  14. Numerical simulation of the ionization effects of low- and high-altitude nuclear explosions

    International Nuclear Information System (INIS)

    Zhao Zhengyu; Wang Xiang

    2007-01-01

    Low-altitude and high-altitude nuclear explosions are sources of intensive additional ionization in ionosphere. In this paper, in terms of the ionization equilibrium equation system and the equation of energy deposition of radiation in atmosphere, and considering the influence of atmosphere, the temporal and spatial distribution of ionization effects caused by atmospheric nuclear detonation are investigated. The calculated results show that the maximum of additional free electron density produced by low-altitude nuclear explosion is greater than that by the high-altitude nuclear burst. As to the influence of instant nuclear radiation, there is obvious difference between the low-altitude and the high-altitude explosions. The influence range and the continuance time caused by delayed nuclear radiation is less for the low-altitude nuclear detonation than that for the high-altitude one. (authors)

  15. Polar boundary layer bromine explosion and ozone depletion events in the chemistry-climate model EMAC v2.52: implementation and evaluation of AirSnow algorithm

    Science.gov (United States)

    Falk, Stefanie; Sinnhuber, Björn-Martin

    2018-03-01

    Ozone depletion events (ODEs) in the polar boundary layer have been observed frequently during springtime. They are related to events of boundary layer enhancement of bromine. Consequently, increased amounts of boundary layer volume mixing ratio (VMR) and vertical column densities (VCDs) of BrO have been observed by in situ observation, ground-based as well as airborne remote sensing, and from satellites. These so-called bromine explosion (BE) events have been discussed serving as a source of tropospheric BrO at high latitudes, which has been underestimated in global models so far. We have implemented a treatment of bromine release and recycling on sea-ice- and snow-covered surfaces in the global chemistry-climate model EMAC (ECHAM/MESSy Atmospheric Chemistry) based on the scheme of Toyota et al. (2011). In this scheme, dry deposition fluxes of HBr, HOBr, and BrNO3 over ice- and snow-covered surfaces are recycled into Br2 fluxes. In addition, dry deposition of O3, dependent on temperature and sunlight, triggers a Br2 release from surfaces associated with first-year sea ice. Many aspects of observed bromine enhancements and associated episodes of near-complete depletion of boundary layer ozone, both in the Arctic and in the Antarctic, are reproduced by this relatively simple approach. We present first results from our global model studies extending over a full annual cycle, including comparisons with Global Ozone Monitoring Experiment (GOME) satellite BrO VCDs and surface ozone observations.

  16. Non-equilibrium chemistry and cooling in simulations of galaxy formation

    NARCIS (Netherlands)

    Richings, Alexander James

    2015-01-01

    In this thesis we used numerical simulations to explore the role that chemistry plays in galaxy formation. Simulations of galaxies often assume chemical equilibrium, where the chemical reactions between ions and molecules have reached a steady state. However, this assumption may not be valid if the

  17. The Impact of Learner's Prior Knowledge on Their Use of Chemistry Computer Simulations: A Case Study

    Science.gov (United States)

    Liu, Han-Chin; Andre, Thomas; Greenbowe, Thomas

    2008-01-01

    It is complicated to design a computer simulation that adapts to students with different characteristics. This study documented cases that show how college students' prior chemistry knowledge level affected their interaction with peers and their approach to solving problems with the use of computer simulations that were designed to learn…

  18. Reaction chemistry of nitrogen species in hydrothermal systems: Simple reactions, waste simulants, and actual wastes

    International Nuclear Information System (INIS)

    Dell'Orco, P.; Luan, L.; Proesmans, P.; Wilmanns, E.

    1995-01-01

    Results are presented from hydrothermal reaction systems containing organic components, nitrogen components, and an oxidant. Reaction chemistry observed in simple systems and in simple waste simulants is used to develop a model which presents global nitrogen chemistry in these reactive systems. The global reaction path suggested is then compared with results obtained for the treatment of an actual waste stream containing only C-N-0-H species

  19. The development of a ballistic method for simulating fragments from buried explosive devices

    NARCIS (Netherlands)

    Jagt-Deutekom, M.J. van der

    2016-01-01

    No standard scientific methodology currently exists to assess the performance of personal protection equipment (PPE) against secondary debris, such as soil, grit and stones, ejected when a buried improvised explosive device (IED) detonates. Different test methods are used for this evaluation. The

  20. Chemistry

    International Nuclear Information System (INIS)

    Ferris, L.M.

    1975-01-01

    The chemical research and development efforts related to the design and ultimate operation of molten-salt breeder reactor systems are concentrated on fuel- and coolant-salt chemistry, including the development of analytical methods for use in these systems. The chemistry of tellurium in fuel salt is being studied to help elucidate the role of this element in the intergranular cracking of Hastelloy N. Studies were continued of the effect of oxygen-containing species on the equilibrium between dissolved UF 3 and dissolved UF 4 , and, in some cases, between the dissolved uranium fluorides and graphite, and the UC 2 . Several aspects of coolant-salt chemistry are under investigation. Hydroxy and oxy compounds that could be formed in molten NaBF 4 are being synthesized and characterized. Studies of the chemistry of chromium (III) compounds in fluoroborate melts were continued as part of a systematic investigation of the corrosion of structural alloys by coolant salt. An in-line voltammetric method for determining U 4+ /U 3+ ratios in fuel salt was tested in a forced-convection loop over a six-month period. (LK)

  1. Interactive Simulations to Support Quantum Mechanics Instruction for Chemistry Students

    Science.gov (United States)

    Kohnle, Antje; Benfield, Cory; Hahner, Georg; Paetkau, Mark

    2017-01-01

    The QuVis Quantum Mechanics Visualization Project provides freely available research-based interactive simulations with accompanying activities for the teaching and learning of quantum mechanics across a wide range of topics and levels. This article gives an overview of some of the simulations and describes their use in an introductory physical…

  2. Using Chemistry Simulations: Attention Capture, Selective Amnesia and Inattentional Blindness

    Science.gov (United States)

    Rodrigues, Susan

    2011-01-01

    Twenty-one convenience sample student volunteers aged between 14-15 years worked in pairs (and one group of three) with two randomly allocated high quality conceptual (molecular level) and operational (mimicking wet labs) simulations. The volunteers were told they had five minutes to play, repeat, review, restart or stop the simulation, which in…

  3. TOWARD END-TO-END MODELING FOR NUCLEAR EXPLOSION MONITORING: SIMULATION OF UNDERGROUND NUCLEAR EXPLOSIONS AND EARTHQUAKES USING HYDRODYNAMIC AND ANELASTIC SIMULATIONS, HIGH-PERFORMANCE COMPUTING AND THREE-DIMENSIONAL EARTH MODELS

    Energy Technology Data Exchange (ETDEWEB)

    Rodgers, A; Vorobiev, O; Petersson, A; Sjogreen, B

    2009-07-06

    This paper describes new research being performed to improve understanding of seismic waves generated by underground nuclear explosions (UNE) by using full waveform simulation, high-performance computing and three-dimensional (3D) earth models. The goal of this effort is to develop an end-to-end modeling capability to cover the range of wave propagation required for nuclear explosion monitoring (NEM) from the buried nuclear device to the seismic sensor. The goal of this work is to improve understanding of the physical basis and prediction capabilities of seismic observables for NEM including source and path-propagation effects. We are pursuing research along three main thrusts. Firstly, we are modeling the non-linear hydrodynamic response of geologic materials to underground explosions in order to better understand how source emplacement conditions impact the seismic waves that emerge from the source region and are ultimately observed hundreds or thousands of kilometers away. Empirical evidence shows that the amplitudes and frequency content of seismic waves at all distances are strongly impacted by the physical properties of the source region (e.g. density, strength, porosity). To model the near-source shock-wave motions of an UNE, we use GEODYN, an Eulerian Godunov (finite volume) code incorporating thermodynamically consistent non-linear constitutive relations, including cavity formation, yielding, porous compaction, tensile failure, bulking and damage. In order to propagate motions to seismic distances we are developing a one-way coupling method to pass motions to WPP (a Cartesian anelastic finite difference code). Preliminary investigations of UNE's in canonical materials (granite, tuff and alluvium) confirm that emplacement conditions have a strong effect on seismic amplitudes and the generation of shear waves. Specifically, we find that motions from an explosion in high-strength, low-porosity granite have high compressional wave amplitudes and weak

  4. Large eddy simulation and experimental study on vented gasoline-air mixture explosions in a semi-confined obstructed pipe.

    Science.gov (United States)

    Li, Guoqing; Du, Yang; Wang, Shimao; Qi, Sheng; Zhang, Peili; Chen, Wenzhuo

    2017-10-05

    In this work, LES simulation coupled with a TFC sub-grid combustion model has been performed in a semi-confined pipe (L/D=10, V=10L) in the presence of four hollow-square obstacles (BR=49.8%) with circular hollow cross-section, in order to study the premixed gasoline-air mixture explosions. The comparisons between simulated results and experimental results have been conducted. It was found that the simulated results were in good agreement with experimental data in terms of flame structures, flame locations and overpressure time histories. Moreover, the interaction between flame propagation process and obstacles, overpressure dynamics were analyzed. In addition, the effects of initial gasoline vapor concentration (lean (ϕ=1.3%), stoichiometric (ϕ=1.7%) and rich (ϕ=2.1%)), and the number of obstacles (from 1 to 4) were also investigated by experiments. Some of the experimental results have been compared with the literature data. It is found that the explosion parameters of gasoline-air mixtures (e.g. the maximum overpressure peaks, average overpressure growth rates, etc.) are different from some other fuels such as hydrogen, methane and LPG, etc. Copyright © 2017. Published by Elsevier B.V.

  5. 2D RADIATION-HYDRODYNAMIC SIMULATIONS OF SUPERNOVA SHOCK BREAKOUT IN BIPOLAR EXPLOSIONS OF A BLUE SUPERGIANT PROGENITOR

    Energy Technology Data Exchange (ETDEWEB)

    Suzuki, Akihiro; Maeda, Keiichi [Department of Astronomy, Kyoto University, Kitashirakawa-Oiwake-cho, Sakyo-ku, Kyoto, 606-8502 (Japan); Shigeyama, Toshikazu [Research Center for the Early Universe, School of Science, University of Tokyo, Bunkyo-ku, Tokyo, 113-0033 (Japan)

    2016-07-10

    A two-dimensional special relativistic radiation-hydrodynamics code is developed and applied to numerical simulations of supernova shock breakout in bipolar explosions of a blue supergiant. Our calculations successfully simulate the dynamical evolution of a blast wave in the star and its emergence from the surface. Results of the model with spherical energy deposition show a good agreement with previous simulations. Furthermore, we calculate several models with bipolar energy deposition and compare their results with the spherically symmetric model. The bolometric light curves of the shock breakout emission are calculated by a ray-tracing method. Our radiation-hydrodynamic models indicate that the early part of the shock breakout emission can be used to probe the geometry of the blast wave produced as a result of the gravitational collapse of the iron core.

  6. OCENER, a one-dimensional computer code for the numerical simulation of the mechanical effects of peaceful underground nuclear explosions in rocks

    International Nuclear Information System (INIS)

    Gupta, S.C.; Sikka, S.K.; Chidambaram, R.

    1979-01-01

    An account is given of a one-dimensional spherical symmetric computer code for the numerical simulation of the effects of peaceful underground nuclear explosions in rocks (OCENER). In the code, the nature of the stress field and response of the medium to this field are modelled numerically by finite difference form of the laws of continuum mechanics and the constitutive relations of the rock medium in which the detonation occurs. It enables to approximate well the cavity growth and fracturing of the surrounding rock for contained explosions and the events upto the time the spherical symmetry is valid for cratering-type explosions. (auth.)

  7. Directional excitation of Rg due to ripple-fired explosions: 2-Dimensional finite-difference simulations

    International Nuclear Information System (INIS)

    Jih, Rong-Song

    1993-01-01

    A major issue for the Non-Proliferation Treaty is the discrimination of large chemical explosions from possible clandestine or small nuclear tests. Unless discrimination is possible, the numerous mining blasts could give ample opportunity for concealing clandestine tests. Ripple-fired explosions are commonly used to fragment rocks during quarry and open-pit mining. The periodicity inherent in the ripple firing could produce a seismic reinforcement at the frequency of the delay between shots or rows. It has been suggested that the convolution of a single explosion with a comb function of variable spacing and variable amplitude can be used to model the distinctive signature of ripple firing. Baumgardt and Ziegler (1988) delicately demonstrated that the incoherent array-stack spectra can be used to identify some multiple shots recorded at NORSAR. By superpositioning the waveform due to a single shot with proper time delay, they were able to model the source multiplicity under the assumption that the spatial spreading of the shots is negligible with respect to the distance to the receiver. The work by Stump et al. successfully characterized the major features of the wavefield due to ripple firings at near-source ranges

  8. Chemistry

    International Nuclear Information System (INIS)

    Ferris, L.M.

    1976-01-01

    Research progress is reported in programs on fuel-salt chemistry, properties of compounds in the Li--Te system, Te spectroscopy UF 4 --H equilibria, porous electrode studies of molten salts, fuel salt-coolant salt reactions, thermodynamic properties of transition-metal fluorides, and properties of sodium fluoroborate. Developmental work on analytical methods is summarized including in-line analysis of molten MSBR fuel, analysis of coolant-salts for tritium, analysis of molten LiF--BeF 2 --ThF 4 for Fe and analysis of LiF--BeF--ThF 4 for Te

  9. Dynamics and Chemistry in Jovian Atmospheres: 2D Hydrodynamical Simulations

    Science.gov (United States)

    Bordwell, B. R.; Brown, B. P.; Oishi, J.

    2016-12-01

    A key component of our understanding of the formation and evolution of planetary systems is chemical composition. Problematically, however, in the atmospheres of cooler gas giants, dynamics on the same timescale as chemical reactions pull molecular abundances out of thermochemical equilibrium. These disequilibrium abundances are treated using what is known as the "quench" approximation, based upon the mixing length theory of convection. The validity of this approximation is questionable, though, as the atmospheres of gas giants encompass two distinct dynamic regimes: convective and radiative. To resolve this issue, we conduct 2D hydrodynamical simulations using the state-of-the-art pseudospectral simulation framework Dedalus. In these simulations, we solve the fully compressible equations of fluid motion in a local slab geometry that mimics the structure of a planetary atmosphere (convective zone underlying a radiative zone). Through the inclusion of passive tracers, we explore the transport properties of both regimes, and assess the validity of the classical eddy diffusion parameterization. With the addition of active tracers, we examine the interactions between dynamical and chemical processes, and generate prescriptions for the observational community. By providing insight into mixing and feedback mechanisms in Jovian atmospheres, this research lays a solid foundation for future global simulations and the construction of physically-sound models for current and future observations.

  10. Using computer simulations to improve concept formation in chemistry

    African Journals Online (AJOL)

    The goal of this research project was to investigate whether computer simulations used as a visually-supporting teaching strategy, can improve concept formation with regard to molecules and chemical bonding, as found in water. Both the qualitative and quantitative evaluation of responses supported the positive outcome ...

  11. Ozone-Initiated Chemistry in an Occupied Simulated Aircraft Cabin

    DEFF Research Database (Denmark)

    Weschler, Charles J.; Wisthaler, Armin; Cowlin, Shannon

    2007-01-01

    We have used multiple analytical methods to characterize the gas-phase products formed when ozone was added to cabin air during simulated 4-hour flights that were conducted in a reconstructed section of a B-767 aircraft containing human occupants. Two separate groups of 16 females were each expos...

  12. Simulation Study on the Deflection Response of the 921A Steel thin plate under Explosive Impact Load

    Science.gov (United States)

    Zhang, Yu-Xiang; Chen, Fang; Han, Yan

    2018-03-01

    The Ship cabin would be subject to high-intensity shock wave load when it is attacked by anti-ship weapons, causing its side board damaged. The time course of the deflection of the thin plate made of 921A steel in different initial conditions under the impact load is researched by theoretical analysis and numerical simulation. According to the theory of elastic-plastic deformation of the thin plate, the dynamic response equation of the thin plate under the explosion impact load is established with the method of energy, and the theoretical calculation value is compared with the result from the simulation method. It proved that the theoretical calculation method has better reliability and accuracy in different boundary size.

  13. Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic Polymers

    Science.gov (United States)

    Jaffe, Richard; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Ab initio quantum chemistry calculations for model molecules can be used to parameterize force fields for molecular dynamics simulations of polymers. Emphasis in our research group is on using quantum chemistry-based force fields for molecular dynamics simulations of organic polymers in the melt and glassy states, but the methodology is applicable to simulations of small molecules, multicomponent systems and solutions. Special attention is paid to deriving reliable descriptions of the non-bonded and electrostatic interactions. Several procedures have been developed for deriving and calibrating these parameters. Our force fields for aromatic polyimide simulations will be described. In this application, the intermolecular interactions are the critical factor in determining many properties of the polymer (including its color).

  14. Step-by-Step Simulation of Radiation Chemistry Using Green Functions for Diffusion-Influenced Reactions

    Science.gov (United States)

    Plante, Ianik; Cucinotta, Francis A.

    2011-01-01

    Radiolytic species are formed approximately 1 ps after the passage of ionizing radiation through matter. After their formation, they diffuse and chemically react with other radiolytic species and neighboring biological molecules, leading to various oxidative damage. Therefore, the simulation of radiation chemistry is of considerable importance to understand how radiolytic species damage biological molecules [1]. The step-by-step simulation of chemical reactions is difficult, because the radiolytic species are distributed non-homogeneously in the medium. Consequently, computational approaches based on Green functions for diffusion-influenced reactions should be used [2]. Recently, Green functions for more complex type of reactions have been published [3-4]. We have developed exact random variate generators of these Green functions [5], which will allow us to use them in radiation chemistry codes. Moreover, simulating chemistry using the Green functions is which is computationally very demanding, because the probabilities of reactions between each pair of particles should be evaluated at each timestep [2]. This kind of problem is well adapted for General Purpose Graphic Processing Units (GPGPU), which can handle a large number of similar calculations simultaneously. These new developments will allow us to include more complex reactions in chemistry codes, and to improve the calculation time. This code should be of importance to link radiation track structure simulations and DNA damage models.

  15. Steel corrosion products solubility under conditions simulating various water chemistry parameters in power plants

    International Nuclear Information System (INIS)

    Slobodov, A.A.; Kritskij, V.G.; Zarembo, V.I.; Puchkov, L.V.

    1988-01-01

    To simulate construction material corrosion product mass transfer model in power plant circuits calculation of iron oxide and hydroxide solubility, depending on water chemistry parameters: temperature, pH-value, content of dissolved in water hydrogen and oxygen, is carried out

  16. Simulation of ISTP-EPICUR Iodine Chemistry Tests with RAIM

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Han-Chul; Cho, Yeong-Hun; Jang, Dong-Ju; Ryu, Myung-Hyun [Nuclear Korea Institute of Nuclear Safety, Daejeon (Korea, Republic of)

    2014-10-15

    The amount of iodine release largely depends on its volatility in the containment. Iodine has several chemical forms including aerosols, vapor, and gas. Among them gaseous iodine such as I{sub 2} and organic iodide are dominating due to their high volatility. Therefore, such iodine behavior has been extensively examined. Korea Institute of Nuclear Safety (KINS) has been joining the relevant international programs such as ISTP-EPICUR, OECD-BIP and OECD-STEM. In the course of this study, a simple iodine model, RAIM (Radio-Active Iodine chemistry Model) has been developed, based on the IMOD methodology and other previous studies. This model deals with chemical reactions associated with formation and destruction of iodine species in the containment atmosphere and the sump in a simple manner, as shown in Fig. 1. It also treats adsorption and desorption of volatile iodine on the paint surface. The iodine species modeled are inorganic volatile iodine, organic iodides of high volatility (HVRI) and low volatility (LVRI), non-volatiles, non-aqueous iodine, and iodine oxide aerosols (IO{sub x}). Many other material participating in the iodine reactions, e.g., air radiolysis products (ARP) such as ozone, are also modeled. This paper especially shows the analysis results after addition of gaseous reaction model to RAIM, which was further accompanied by adjustments of the existing reaction rate constants even for the aqueous reactions. After integration of iodine reaction models for gas and aqueous phase, RAIM was applied the S1-9 and S1-11 tests which were carried out in aqueous phase. In addition, re-analysis of the S2-6-5-2 test, for which iodine-loaded coupons were tested in gas phase, was also performed.

  17. Experimental simulation of gas cloud explosion effects on a reactor containment

    International Nuclear Information System (INIS)

    Thor, H.J.

    1983-01-01

    The loading of a nuclear power plant by pressure waves from an exploding gas cloud involves problems of large complexity. Therefore guidelines have been issued, containing conservative estimates, for the case of a deflagrating gas cloud to facilitate the design praxis. The actual load due to pressure waves depends on the type of the explosion. A deflagration with its slow burning speed is characterized by a pressure pulse with relatively long duration and low amplitude, whereas a detonation causes a blast wave with a sudden pressure rise and high peak value but short period. In the deflagration process turbulent flame acceleration also may lead to a blast wave type pressure pulse. Results of experiments are presented carried out to evaluate the loading of a nuclear power plant by pressure pulses of both characteristics. The configuration of the model and the pulse duration are scaled 1/200. An intricate wave pattern is caused by the reflections and diffractions of the pressure waves due to the complex layout. Many parameters are involved which depend on the type of explosion, e.g. peak pressure, duration of positive and negative phase, rise time. (orig./WL)

  18. SEISMIC SIMULATIONS USING PARALLEL COMPUTING AND THREE-DIMENSIONAL EARTH MODELS TO IMPROVE NUCLEAR EXPLOSION PHENOMENOLOGY AND MONITORING

    Energy Technology Data Exchange (ETDEWEB)

    Rodgers, A; Matzel, E; Pasyanos, M; Petersson, A; Sjogreen, B; Bono, C; Vorobiev, O; Antoun, T; Walter, W; Myers, S; Lomov, I

    2008-07-07

    The development of accurate numerical methods to simulate wave propagation in three-dimensional (3D) earth models and advances in computational power offer exciting possibilities for modeling the motions excited by underground nuclear explosions. This presentation will describe recent work to use new numerical techniques and parallel computing to model earthquakes and underground explosions to improve understanding of the wave excitation at the source and path-propagation effects. Firstly, we are using the spectral element method (SEM, SPECFEM3D code of Komatitsch and Tromp, 2002) to model earthquakes and explosions at regional distances using available 3D models. SPECFEM3D simulates anelastic wave propagation in fully 3D earth models in spherical geometry with the ability to account for free surface topography, anisotropy, ellipticity, rotation and gravity. Results show in many cases that 3D models are able to reproduce features of the observed seismograms that arise from path-propagation effects (e.g. enhanced surface wave dispersion, refraction, amplitude variations from focusing and defocusing, tangential component energy from isotropic sources). We are currently investigating the ability of different 3D models to predict path-specific seismograms as a function of frequency. A number of models developed using a variety of methodologies are available for testing. These include the WENA/Unified model of Eurasia (e.g. Pasyanos et al 2004), the global CUB 2.0 model (Shapiro and Ritzwoller, 2002), the partitioned waveform model for the Mediterranean (van der Lee et al., 2007) and stochastic models of the Yellow Sea Korean Peninsula region (Pasyanos et al., 2006). Secondly, we are extending our Cartesian anelastic finite difference code (WPP of Nilsson et al., 2007) to model the effects of free-surface topography. WPP models anelastic wave propagation in fully 3D earth models using mesh refinement to increase computational speed and improve memory efficiency. Thirdly

  19. Ozone-initiated chemistry in an occupied simulated aircraft cabin.

    Science.gov (United States)

    Weschler, Charles J; Wisthaler, Armin; Cowlin, Shannon; Tamás, Gyöngyi; Strøm-Tejsen, Peter; Hodgson, Alfred T; Destaillats, Hugo; Herrington, Jason; Zhang, Junfeng; Nazaroff, William W

    2007-09-01

    We have used multiple analytical methods to characterize the gas-phase products formed when ozone was added to cabin air during simulated 4-hour flights that were conducted in a reconstructed section of a B-767 aircraft containing human occupants. Two separate groups of 16 females were each exposed to four conditions: low air exchange (4.4 (h-1)), exchange, 61-64 ppb ozone; high air exchange (8.8 h(-1)), exchange, 73-77 ppb ozone. The addition of ozone to the cabin air increased the levels of identified byproducts from approximately 70 to 130 ppb at the lower air exchange rate and from approximately 30 to 70 ppb at the higher air exchange rate. Most of the increase was attributable to acetone, nonanal, decanal, 4-oxopentanal (4-OPA), 6-methyl-5-hepten-2-one (6-MHO), formic acid, and acetic acid, with 0.25-0.30 mol of quantified product volatilized per mol of ozone consumed. Several of these compounds reached levels above their reported odor thresholds. Most byproducts were derived from surface reactions with occupants and their clothing, consistent with the inference that occupants were responsible for the removal of >55% of the ozone in the cabin. The observations made in this study have implications for other indoor settings. Whenever human beings and ozone are simultaneously present, one anticipates production of acetone, nonanal, decanal, 6-MHO, geranyl acetone, and 4-OPA.

  20. Climate effects of anthropogenic sulfate: Simulations from a coupled chemistry/climate model

    International Nuclear Information System (INIS)

    Chuang, C.C.; Penner, J.E.; Taylor, K.E.; Walton, J.J.

    1993-09-01

    In this paper, we use a more comprehensive approach by coupling a climate model with a 3-D global chemistry model to investigate the forcing by anthropogenic aerosol sulfate. The chemistry model treats the global-scale transport, transformation, and removal of SO 2 , DMS and H 2 SO 4 species in the atmosphere. The mass concentration of anthropogenic sulfate from fossil fuel combustion and biomass burning is calculated in the chemistry model and provided to the climate model where it affects the shortwave radiation. We also investigate the effect, with cloud nucleation parameterized in terms of local aerosol number, sulfate mass concentration and updraft velocity. Our simulations indicate that anthropogenic sulfate may result in important increases in reflected solar radiation, which would mask locally the radiative forcing from increased greenhouse gases. Uncertainties in these results will be discussed

  1. Chemistry

    International Nuclear Information System (INIS)

    Ferris, L.M.

    1975-01-01

    Research and development activities dealing with the chemical problems related to design and ultimate operation of molten-salt reactor systems are described. An experimental test stand was constructed to expose metallurgical test specimens to Te 2 vapor at defined temperatures and deposition rates. To better define the chemistry of fluoroborate coolant, several aspects are being investigated. The behavior of hydroxy and oxy compounds in molten NaBF 4 is being investigated to define reactions and compounds that may be involved in corrosion and/or could be involved in methods for trapping tritium. Two corrosion products of Hastelloy N, Na 3 CrF 6 and Na 5 Cr 3 F 14 , were identified from fluoroborate systems. The evaluation of fluoroborate and alternate coolants continued. Research on the behavior of hydrogen and its isotopes is summarized. The solubilities of hydrogen, deuterium, and helium in Li 2 BeF 4 are very low. The sorption of tritium on graphite was found to be significant (a few milligrams of tritium per kilogram of graphite), possibly providing a means of sequestering a portion of the tritium produced. Development of analytical methods continued with emphasis on voltammetric and spectrophotometric techniques for the in-line analysis of corrosion products such as Fe 2+ and Cr 3+ and the determination of the U 3+ /U 4+ ratio in MSBR fuel salt. Similar studies were conducted with the NaBF 4 --NaF coolant salt. Information developed during the previous operation of the CSTF has been assessed and used to formulate plans for evaluation of in-line analytical methods in future CSTF operations. Electroanalytical and spectrophotometric research suggests that an electroactive protonic species is present in molten NaBF 4 --NaF, and that this species rapidly equilibrates with a volatile proton-containing species. Data obtained from the CSTF indicated that tritium was concentrated in the volatile species. (JGB)

  2. Primary explosives

    Energy Technology Data Exchange (ETDEWEB)

    Matyas, Robert; Pachman, Jiri [Pardubice Univ. (Czech Republic). Faculty of Chemical Technology

    2013-06-01

    The first chapter provides background such as the basics of initiation and differences between requirements on primary explosives used in detonators and igniters. The authors then clarify the influence of physical characteristics on explosive properties, focusing on those properties required for primary explosives. Furthermore, the issue of sensitivity is discussed. All the chapters on particular groups of primary explosives are structured in the same way, including introduction, physical and chemical properties, explosive properties, preparation and documented use.

  3. Implementation of an Online Chemistry Model to a Large Eddy Simulation Model (PALM-4U0

    Science.gov (United States)

    Mauder, M.; Khan, B.; Forkel, R.; Banzhaf, S.; Russo, E. E.; Sühring, M.; Kanani-Sühring, F.; Raasch, S.; Ketelsen, K.

    2017-12-01

    Large Eddy Simulation (LES) models permit to resolve relevant scales of turbulent motion, so that these models can capture the inherent unsteadiness of atmospheric turbulence. However, LES models are so far hardly applied for urban air quality studies, in particular chemical transformation of pollutants. In this context, BMBF (Bundesministerium für Bildung und Forschung) funded a joint project, MOSAIK (Modellbasierte Stadtplanung und Anwendung im Klimawandel / Model-based city planning and application in climate change) with the main goal to develop a new highly efficient urban climate model (UCM) that also includes atmospheric chemical processes. The state-of-the-art LES model PALM; Maronga et al, 2015, Geosci. Model Dev., 8, doi:10.5194/gmd-8-2515-2015), has been used as a core model for the new UCM named as PALM-4U. For the gas phase chemistry, a fully coupled 'online' chemistry model has been implemented into PALM. The latest version of the Kinetic PreProcessor (KPP) Version 2.3, has been utilized for the numerical integration of chemical species. Due to the high computational demands of the LES model, compromises in the description of chemical processes are required. Therefore, a reduced chemistry mechanism, which includes only major pollutants namely O3, NO, NO2, CO, a highly simplified VOC chemistry and a small number of products have been implemented. This work shows preliminary results of the advection, and chemical transformation of atmospheric pollutants. Non-cyclic boundaries have been used for inflow and outflow in east-west directions while periodic boundary conditions have been implemented to the south-north lateral boundaries. For practical applications, our approach is to go beyond the simulation of single street canyons to chemical transformation, advection and deposition of air pollutants in the larger urban canopy. Tests of chemistry schemes and initial studies of chemistry-turbulence, transport and transformations are presented.

  4. Fuel-Air Explosive Simulation of Far-Field Nuclear Airblasts.

    Science.gov (United States)

    1979-12-31

    Blastwave Simulator," Sixieme Symposium International sur Les A19 plications Militaires de La Simulation de Souffle, Centre D’Etudes de Gramat , Gramat ... Gramat , Gramat , France, p. 4.2.1, June 1979. 207 7............................. 64. Cooperwaithe, M. and Zwisler, W. H., "TIGER Computer Program

  5. Numerical Simulation of the Layer-Bylayer Destruction of Cylindrical Shells Under Explosive Loading

    Science.gov (United States)

    Abrosimov, N. A.; Novoseltseva, N. A.

    2015-09-01

    A technique of numerical analysis of the influence of reinforcement structure on the nature of the dynamic response and the process of layer-by-layer destruction of layered fiberglass cylindrical shells under an axisymmetric internal explosive loading is elaborated. The kinematic model of deformation of the laminate package is based on a nonclassical theory of shells. The geometric dependences are based on simple quadratic relations of the nonlinear theory of elasticity. The relationship between the stress and strain tensors are established by using Hooke's law for orthotropic bodies with account of degradation of stiffness characteristics of the multilayer composite due to the local destruction of some its elementary layers. An energetically consistent system of dynamic equations for composite cylindrical shells is obtained by minimizing the functional of total energy of the shell as a three-dimensional body. The numerical method for solving the formulated initial boundary-value problem is based on an explicit variational-difference scheme. Results confirming the reliability of the method used to analyze the influence of reinforcement structure on the character of destruction and the bearing capacity of pulse-loaded cylindrical shells are presented.

  6. Molecular Dynamics Simulation Connections and Mechanical Properties of Cu/Al Explosion Shock Interface

    Directory of Open Access Journals (Sweden)

    ZHANG Yan

    2017-10-01

    Full Text Available Based on the molecular dynamics (MD method, transient explosive welding process of Cu/Al junction point was revealed from the microscopic aspect, and mechanical properties and machinability of the Cu/Al nano-weldment were studied. The results show that kinetic energy is converted into internal energy in the system after the collision. The heterogeneous atoms penetrate into each other and the diffusion effect of copper atoms is better than aluminium atoms. The elastic modulus of the nano-weldment is 64.56 GPa, which is between copper's and aluminium's; however, its yield strength is less than those of the two monocrystals. Interactions between dislocations and disordered lattices cause the stress strengthening in the plastic deformation stage, which causes that the stress values of the weldment is larger than those of the two monocrystals. This strengthening mechanism is also reflected in the cutting process, and the weldment has the highest average cutting force 117.80 nN. A mass of dislocations nucleate in the disordered lattice areas of the weldment, and they spread at 45¯ to the cutting direction. However, dislocations pile up when their propagation is hindered by the disordered lattices and interface, which leads to the work hardening effect.

  7. Optimizing qubit resources for quantum chemistry simulations in second quantization on a quantum computer

    International Nuclear Information System (INIS)

    Moll, Nikolaj; Fuhrer, Andreas; Staar, Peter; Tavernelli, Ivano

    2016-01-01

    Quantum chemistry simulations on a quantum computer suffer from the overhead needed for encoding the Fermionic problem in a system of qubits. By exploiting the block diagonality of a Fermionic Hamiltonian, we show that the number of required qubits can be reduced while the number of terms in the Hamiltonian will increase. All operations for this reduction can be performed in operator space. The scheme is conceived as a pre-computational step that would be performed prior to the actual quantum simulation. We apply this scheme to reduce the number of qubits necessary to simulate both the Hamiltonian of the two-site Fermi–Hubbard model and the hydrogen molecule. Both quantum systems can then be simulated with a two-qubit quantum computer. Despite the increase in the number of Hamiltonian terms, the scheme still remains a useful tool to reduce the dimensionality of specific quantum systems for quantum simulators with a limited number of resources. (paper)

  8. Development of tight-binding, chemical-reaction-dynamics simulator for combinatorial computational chemistry

    International Nuclear Information System (INIS)

    Kubo, Momoji; Ando, Minako; Sakahara, Satoshi; Jung, Changho; Seki, Kotaro; Kusagaya, Tomonori; Endou, Akira; Takami, Seiichi; Imamura, Akira; Miyamoto, Akira

    2004-01-01

    Recently, we have proposed a new concept called 'combinatorial computational chemistry' to realize a theoretical, high-throughput screening of catalysts and materials. We have already applied our combinatorial, computational-chemistry approach, mainly based on static first-principles calculations, to various catalysts and materials systems and its applicability to the catalysts and materials design was strongly confirmed. In order to realize more effective and efficient combinatorial, computational-chemistry screening, a high-speed, chemical-reaction-dynamics simulator based on quantum-chemical, molecular-dynamics method is essential. However, to the best of our knowledge, there is no chemical-reaction-dynamics simulator, which has an enough high-speed ability to perform a high-throughput screening. In the present study, we have succeeded in the development of a chemical-reaction-dynamics simulator based on our original, tight-binding, quantum-chemical, molecular-dynamics method, which is more than 5000 times faster than the regular first-principles, molecular-dynamics method. Moreover, its applicability and effectiveness to the atomistic clarification of the methanol-synthesis dynamics at reaction temperature were demonstrated

  9. Blast event simulation for a structure subjected to a landmine explosion

    NARCIS (Netherlands)

    Sun, J.; Vlahopoulos, N.; Stabryla, T.J.; Goetz, R.; Velde, R. van de

    2006-01-01

    One of the main threats to military vehicles originates from landmine blasts. In order to improve the survivability of the occupants it is important to design a military vehicle for increased occupant safety. Simulation technology that combines modeling of the blast loads from the landmine

  10. The Titan Haze Simulation Experiment: Latest Laboratory Results and Dedicated Plasma Chemistry Model

    Science.gov (United States)

    Sciamma-O'Brien, Ella; Raymond, Alexander; Mazur, Eric; Salama, Farid

    2018-06-01

    Here, we present the latest results on the gas and solid phase analyses in the Titan Haze Simulation (THS) experiment. The THS experiment, developed at NASA Ames’ COSmIC facility is a unique experimental platform that allows us to simulate Titan’s complex atmospheric chemistry at Titan-like temperature (200 K) by cooling down N2-CH4-based mixtures in a supersonic expansion before inducing the chemistry by plasma.Gas phase: The residence time of the jet-accelerated gas in the active plasma region is less than 4 µs, which results in a truncated chemistry enabling us to control how far in the chain of reactions the chemistry is processing. By adding heavier molecules in the initial gas mixture, it is then possible to study the first and intermediate steps of Titan’s atmospheric chemistry as well as specific chemical pathways, as demonstrated by mass spectrometry and comparison to Cassini CAPS data [1]. A new model was recently developed to simulate the plasma chemistry in the THS. Calculated mass spectra produced by this model are in good agreement with the experimental THS mass spectra, confirming that the short residence time in the plasma cavity limits the growth of larger species [2].Solid phase: Scanning electron microscopy and infrared spectroscopy have been used to investigate the effect of the initial gas mixture on the morphology of the THS Titan aerosol analogs as well as on the level and nature of the nitrogen incorporation into these aerosols. A comparison to Cassini VIMS observational data has shown that the THS aerosols produced in simpler mixtures, i.e., that contain more nitrogen and where the N-incorporation is in isocyanide-type molecules instead of nitriles, are more representative of Titan’s aerosols [3]. In addition, a new optical constant facility has been developed at NASA Ames that allows us to determine the complex refractive indices of THS Titan aerosol analogs from NIR to FIR (0.76-222 cm-1). The facility and preliminary results

  11. Reactive simulation of the chemistry behind the condensed-phase ignition of RDX from hot spots.

    Science.gov (United States)

    Joshi, Kaushik L; Chaudhuri, Santanu

    2015-07-28

    Chemical events that lead to thermal initiation and spontaneous ignition of the high-pressure phase of RDX are presented using reactive molecular dynamics simulations. In order to initiate the chemistry behind thermal ignition, approximately 5% of RDX crystal is subjected to a constant temperature thermal pulse for various time durations to create a hot spot. After application of the thermal pulse, the ensuing chemical evolution of the system is monitored using reactive molecular dynamics under adiabatic conditions. Thermal pulses lasting longer than certain time durations lead to the spontaneous ignition of RDX after an incubation period. For cases where the ignition is observed, the incubation period is dominated by intermolecular and intramolecular hydrogen transfer reactions. Contrary to the widely accepted unimolecular models of initiation chemistry, N-N bond dissociations that produce NO2 species are suppressed in the condensed phase. The gradual temperature and pressure increase in the incubation period is accompanied by the accumulation of short-lived, heavier polyradicals. The polyradicals contain intact triazine rings from the RDX molecules. At certain temperatures and pressures, the polyradicals undergo ring-opening reactions, which fuel a series of rapid exothermic chemical reactions leading to a thermal runaway regime with stable gas-products such as N2, H2O and CO2. The evolution of the RDX crystal throughout the thermal initiation, incubation and thermal runaway phases observed in the reactive simulations contains a rich diversity of condensed-phase chemistry of nitramines under high-temperature/pressure conditions.

  12. Pair-instability Supernova Simulations: Progenitor Evolution, Explosion, and Light Curves

    Energy Technology Data Exchange (ETDEWEB)

    Gilmer, Matthew S.; Fröhlich, Carla [Department of Physics, North Carolina State University, Raleigh, NC 27695 (United States); Kozyreva, Alexandra [The Raymond and Beverly Sackler School of Physics and Astronomy, Tel Aviv University, Tel Aviv 69978 (Israel); Hirschi, Raphael [Astrophysics group, School of Chemical and Physical Sciences, Keele University, Keele, Staffordshire ST5 5BG (United Kingdom); Yusof, Norhasliza, E-mail: msgilmer@ncsu.edu [Department of Physics, Faculty of Science, University of Malaya, 50603 Kuala Lumpur (Malaysia)

    2017-09-10

    In recent years, the viability of the pair-instability supernova (PISN) scenario for explaining superluminous supernovae has all but disappeared except for a few slowly-evolving examples. However, PISNe are not predicted to be superluminous throughout the bulk of their mass range. In fact, it is more likely that the first PISN we see (if we have not seen one already) will not be superluminous. Here, we present hydrodynamic simulations of PISNe for four stellar models with unique envelope properties spanning the PISN mass range. In addition, we compute synthetic light curves (LCs) for comparison with current and future observations. We also investigate, in the context of our most massive model, the prospect of mixing in the supernova ejecta, alleviating discrepancies between current PISN models and the remaining superluminous candidate events. To this end, we present the first published 3D hydrodynamic simulations of PISNe. After achieving convergence between 1D, 2D, and 3D simulations, we examine mixing in the supernova ejecta and its affect on the bolometric LC. We observe slight deviations from spherical symmetry, which increase with the number of dimensions. We find no significant effects on the bolometric LC; however, we conclude that mixing between the silicon and oxygen rich layers caused by the Rayleigh–Taylor instability may affect spectra.

  13. Simulation of stratospheric water vapor trends: impact on stratospheric ozone chemistry

    Directory of Open Access Journals (Sweden)

    A. Stenke

    2005-01-01

    Full Text Available A transient model simulation of the 40-year time period 1960 to 1999 with the coupled climate-chemistry model (CCM ECHAM4.L39(DLR/CHEM shows a stratospheric water vapor increase over the last two decades of 0.7 ppmv and, additionally, a short-term increase after major volcanic eruptions. Furthermore, a long-term decrease in global total ozone as well as a short-term ozone decline in the tropics after volcanic eruptions are modeled. In order to understand the resulting effects of the water vapor changes on lower stratospheric ozone chemistry, different perturbation simulations were performed with the CCM ECHAM4.L39(DLR/CHEM feeding the water vapor perturbations only to the chemistry part. Two different long-term perturbations of lower stratospheric water vapor, +1 ppmv and +5 ppmv, and a short-term perturbation of +2 ppmv with an e-folding time of two months were applied. An additional stratospheric water vapor amount of 1 ppmv results in a 5–10% OH increase in the tropical lower stratosphere between 100 and 30 hPa. As a direct consequence of the OH increase the ozone destruction by the HOx cycle becomes 6.4% more effective. Coupling processes between the HOx-family and the NOx/ClOx-family also affect the ozone destruction by other catalytic reaction cycles. The NOx cycle becomes 1.6% less effective, whereas the effectiveness of the ClOx cycle is again slightly enhanced. A long-term water vapor increase does not only affect gas-phase chemistry, but also heterogeneous ozone chemistry in polar regions. The model results indicate an enhanced heterogeneous ozone depletion during antarctic spring due to a longer PSC existence period. In contrast, PSC formation in the northern hemisphere polar vortex and therefore heterogeneous ozone depletion during arctic spring are not affected by the water vapor increase, because of the less PSC activity. Finally, this study shows that 10% of the global total ozone decline in the transient model run

  14. On the use of plant emitted volatile organic compounds for atmospheric chemistry simulation experiments

    Science.gov (United States)

    Kiendler-Scharr, A.; Hohaus, T.; Yu, Z.; Tillmann, R.; Kuhn, U.; Andres, S.; Kaminski, M.; Wegener, R.; Novelli, A.; Fuchs, H.; Wahner, A.

    2015-12-01

    Biogenic volatile organic compounds (BVOC) contribute to about 90% of the emitted VOC globally with isoprene being one of the most abundant BVOC (Guenther 2002). Intensive efforts in studying and understanding the impact of BVOC on atmospheric chemistry were undertaken in the recent years. However many uncertainties remain, e.g. field studies have shown that in wooded areas measured OH reactivity can often not be explained by measured BVOC and their oxidation products (e.g. Noelscher et al. 2012). This discrepancy may be explained by either a lack of understanding of BVOC sources or insufficient understanding of BVOC oxidation mechanisms. Plants emit a complex VOC mixture containing likely many compounds which have not yet been measured or identified (Goldstein and Galbally 2007). A lack of understanding BVOC sources limits bottom-up estimates of secondary products of BVOC oxidation such as SOA. Similarly, the widespread oversimplification of atmospheric chemistry in simulation experiments, using single compound or simple BVOC mixtures to study atmospheric chemistry processes limit our ability to assess air quality and climate impacts of BVOC. We will present applications of the new extension PLUS (PLant chamber Unit for Simulation) to our atmosphere simulation chamber SAPHIR. PLUS is used to produce representative BVOC mixtures from direct plant emissions. We will report on the performance and characterization of the newly developed chamber. As an exemplary application, trees typical of a Boreal forest environment were used to compare OH reactivity as directly measured by LIF to the OH reactivity calculated from BVOC measured by GC-MS and PTRMS. The comparison was performed for both, primary emissions of trees without any influence of oxidizing agents and using different oxidation schemes. For the monoterpene emitters investigated here, we show that discrepancies between measured and calculated total OH reactivity increase with increasing degree of oxidation

  15. Considerations for the independent reaction times and step-by-step methods for radiation chemistry simulations

    Science.gov (United States)

    Plante, Ianik; Devroye, Luc

    2017-10-01

    Ionizing radiation interacts with the water molecules of the tissues mostly by ionizations and excitations, which result in the formation of the radiation track structure and the creation of radiolytic species such as H.,.OH, H2, H2O2, and e-aq. After their creation, these species diffuse and may chemically react with the neighboring species and with the molecules of the medium. Therefore radiation chemistry is of great importance in radiation biology. As the chemical species are not distributed homogeneously, the use of conventional models of homogeneous reactions cannot completely describe the reaction kinetics of the particles. Actually, many simulations of radiation chemistry are done using the Independent Reaction Time (IRT) method, which is a very fast technique to calculate radiochemical yields but which do not calculate the positions of the radiolytic species as a function of time. Step-by-step (SBS) methods, which are able to provide such information, have been used only sparsely because these are time-consuming in terms of calculation. Recent improvements in computer performance now allow the regular use of the SBS method in radiation chemistry. The SBS and IRT methods are both based on the Green's functions of the diffusion equation (GFDE). In this paper, several sampling algorithms of the GFDE and for the IRT method are presented. We show that the IRT and SBS methods are exactly equivalent for 2-particles systems for diffusion and partially diffusion-controlled reactions between non-interacting particles. We also show that the results obtained with the SBS simulation method with periodic boundary conditions are in agreement with the predictions by classical reaction kinetics theory, which is an important step towards using this method for modelling of biochemical networks and metabolic pathways involved in oxidative stress. Finally, the first simulation results obtained with the code RITRACKS (Relativistic Ion Tracks) are presented.

  16. Computational Materials Science and Chemistry: Accelerating Discovery and Innovation through Simulation-Based Engineering and Science

    Energy Technology Data Exchange (ETDEWEB)

    Crabtree, George [Argonne National Lab. (ANL), Argonne, IL (United States); Glotzer, Sharon [University of Michigan; McCurdy, Bill [University of California Davis; Roberto, Jim [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2010-07-26

    This report is based on a SC Workshop on Computational Materials Science and Chemistry for Innovation on July 26-27, 2010, to assess the potential of state-of-the-art computer simulations to accelerate understanding and discovery in materials science and chemistry, with a focus on potential impacts in energy technologies and innovation. The urgent demand for new energy technologies has greatly exceeded the capabilities of today's materials and chemical processes. To convert sunlight to fuel, efficiently store energy, or enable a new generation of energy production and utilization technologies requires the development of new materials and processes of unprecedented functionality and performance. New materials and processes are critical pacing elements for progress in advanced energy systems and virtually all industrial technologies. Over the past two decades, the United States has developed and deployed the world's most powerful collection of tools for the synthesis, processing, characterization, and simulation and modeling of materials and chemical systems at the nanoscale, dimensions of a few atoms to a few hundred atoms across. These tools, which include world-leading x-ray and neutron sources, nanoscale science facilities, and high-performance computers, provide an unprecedented view of the atomic-scale structure and dynamics of materials and the molecular-scale basis of chemical processes. For the first time in history, we are able to synthesize, characterize, and model materials and chemical behavior at the length scale where this behavior is controlled. This ability is transformational for the discovery process and, as a result, confers a significant competitive advantage. Perhaps the most spectacular increase in capability has been demonstrated in high performance computing. Over the past decade, computational power has increased by a factor of a million due to advances in hardware and software. This rate of improvement, which shows no sign of

  17. Liquid explosives

    CERN Document Server

    Liu, Jiping

    2015-01-01

    The book drawing on the author's nearly half a century of energetic materials research experience intends to systematically review the global researches on liquid explosives. The book focuses on the study of the conception, explosion mechanism, properties and preparation of liquid explosives. It provides a combination of theoretical knowledge and practical examples in a reader-friendly style. The book is likely to be interest of university researchers and graduate students in the fields of energetic materials, blasting engineering and mining.

  18. Effects of Aircraft Wake Dynamics on Measured and Simulated NO(x) and HO(x) Wake Chemistry. Appendix B

    Science.gov (United States)

    Lewellen, D. C.; Lewellen, W. S.

    2001-01-01

    High-resolution numerical large-eddy simulations of the near wake of a B757 including simplified NOx and HOx chemistry were performed to explore the effects of dynamics on chemistry in wakes of ages from a few seconds to several minutes. Dilution plays an important basic role in the NOx-O3 chemistry in the wake, while a more interesting interaction between the chemistry and dynamics occurs for the HOx species. These simulation results are compared with published measurements of OH and HO2 within a B757 wake under cruise conditions in the upper troposphere taken during the Subsonic Aircraft Contrail and Cloud Effects Special Study (SUCCESS) mission in May 1996. The simulation provides a much finer grained representation of the chemistry and dynamics of the early wake than is possible from the 1 s data samples taken in situ. The comparison suggests that the previously reported discrepancy of up to a factor of 20 - 50 between the SUCCESS measurements of the [HO2]/[OH] ratio and that predicted by simplified theoretical computations is due to the combined effects of large mixing rates around the wake plume edges and averaging over volumes containing large species fluctuations. The results demonstrate the feasibility of using three-dimensional unsteady large-eddy simulations with coupled chemistry to study such phenomena.

  19. Thermodynamics of Small Alkali Metal Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry

    Czech Academy of Sciences Publication Activity Database

    Vlček, L.; Uhlík, F.; Moučka, F.; Nezbeda, Ivo; Chialvo, L.

    2015-01-01

    Roč. 119, č. 3 (2015), s. 488-500 ISSN 1089-5639 Institutional support: RVO:67985858 Keywords : monte-carlo simulations * molecular-dynamic simulations * classical drude oscillators Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.883, year: 2015

  20. Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene

    Energy Technology Data Exchange (ETDEWEB)

    Cawkwell, M. J., E-mail: cawkwell@lanl.gov; Niklasson, Anders M. N. [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Dattelbaum, Dana M. [Weapons Experiments Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

    2015-02-14

    The initial chemical events that occur during the shock compression of liquid phenylacetylene have been investigated using self-consistent tight binding molecular dynamics simulations. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism enabled us to compute microcanonical trajectories with precise conservation of the total energy. Our simulations revealed that the first density-increasing step under shock compression arises from the polymerization of phenylacetylene molecules at the acetylene moiety. The application of electronic structure-based molecular dynamics with long-term conservation of the total energy enabled us to identify electronic signatures of reactivity via monitoring changes in the HOMO-LUMO gap, and to capture directly adiabatic shock heating, transient non-equilibrium states, and changes in temperature arising from exothermic chemistry in classical molecular dynamics trajectories.

  1. Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene.

    Science.gov (United States)

    Cawkwell, M J; Niklasson, Anders M N; Dattelbaum, Dana M

    2015-02-14

    The initial chemical events that occur during the shock compression of liquid phenylacetylene have been investigated using self-consistent tight binding molecular dynamics simulations. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism enabled us to compute microcanonical trajectories with precise conservation of the total energy. Our simulations revealed that the first density-increasing step under shock compression arises from the polymerization of phenylacetylene molecules at the acetylene moiety. The application of electronic structure-based molecular dynamics with long-term conservation of the total energy enabled us to identify electronic signatures of reactivity via monitoring changes in the HOMO-LUMO gap, and to capture directly adiabatic shock heating, transient non-equilibrium states, and changes in temperature arising from exothermic chemistry in classical molecular dynamics trajectories.

  2. Simulation of radionuclide chemistry and sorption characteristics in the geosphere by artificial intelligence technique

    International Nuclear Information System (INIS)

    Liu Shangjyh; National Tsing Hua Univ., Hsinchu; Wang Shigang; Ho Liwei

    1988-01-01

    An expert system operated in a personal computer is employed to simulate chemistry and sorption phenomena of radionuclides in the geosphere. The system handles both qualitative and quantitative analyses primarily for the actinides and fission products. The system also incorporates data bases of several groundwater and rock types with mineral and chemical compositions, the distribution coefficients of nuclides for minerals, etc. The decision rule base facilitates this system to carry out the reasoning procedures to predict the solubility-limiting phase, solute species, oxidation states and possible complex formations of radionuclides, as well as to calculate the distribution coefficients and retardation factors in a geological formation, provided that the essential groundwater and host rock information are available. It is concluded that this device of artificial intelligence provides a vehicle to accumulate developed human knowledge and serves as a tool not only for simulating the complicated radionuclide behaviour in the geosphere, but also for instructional or educational purpose in this field. (orig.)

  3. Monte Carlo simulation of chemistry following radiolysis with TOPAS-nBio

    Science.gov (United States)

    Ramos-Méndez, J.; Perl, J.; Schuemann, J.; McNamara, A.; Paganetti, H.; Faddegon, B.

    2018-05-01

    Simulation of water radiolysis and the subsequent chemistry provides important information on the effect of ionizing radiation on biological material. The Geant4 Monte Carlo toolkit has added chemical processes via the Geant4-DNA project. The TOPAS tool simplifies the modeling of complex radiotherapy applications with Geant4 without requiring advanced computational skills, extending the pool of users. Thus, a new extension to TOPAS, TOPAS-nBio, is under development to facilitate the configuration of track-structure simulations as well as water radiolysis simulations with Geant4-DNA for radiobiological studies. In this work, radiolysis simulations were implemented in TOPAS-nBio. Users may now easily add chemical species and their reactions, and set parameters including branching ratios, dissociation schemes, diffusion coefficients, and reaction rates. In addition, parameters for the chemical stage were re-evaluated and updated from those used by default in Geant4-DNA to improve the accuracy of chemical yields. Simulation results of time-dependent and LET-dependent primary yields Gx (chemical species per 100 eV deposited) produced at neutral pH and 25 °C by short track-segments of charged particles were compared to published measurements. The LET range was 0.05–230 keV µm‑1. The calculated Gx values for electrons satisfied the material balance equation within 0.3%, similar for protons albeit with long calculation time. A smaller geometry was used to speed up proton and alpha simulations, with an acceptable difference in the balance equation of 1.3%. Available experimental data of time-dependent G-values for agreed with simulated results within 7%  ±  8% over the entire time range; for over the full time range within 3%  ±  4% for H2O2 from 49%  ±  7% at earliest stages and 3%  ±  12% at saturation. For the LET-dependent Gx, the mean ratios to the experimental data were 1.11  ±  0.98, 1.21  ±  1.11, 1.05

  4. Shock waves & explosions

    CERN Document Server

    Sachdev, PL

    2004-01-01

    Understanding the causes and effects of explosions is important to experts in a broad range of disciplines, including the military, industrial and environmental research, aeronautic engineering, and applied mathematics. Offering an introductory review of historic research, Shock Waves and Explosions brings analytic and computational methods to a wide audience in a clear and thorough way. Beginning with an overview of the research on combustion and gas dynamics in the 1970s and 1980s, the author brings you up to date by covering modeling techniques and asymptotic and perturbative methods and ending with a chapter on computational methods.Most of the book deals with the mathematical analysis of explosions, but computational results are also included wherever they are available. Historical perspectives are provided on the advent of nonlinear science, as well as on the mathematical study of the blast wave phenomenon, both when visualized as a point explosion and when simulated as the expansion of a high-pressure ...

  5. Stellar explosion

    International Nuclear Information System (INIS)

    Suraud, E.

    1987-01-01

    What is the energy source and which physical processes are powerful enough to generate this explosion which scatters the star. The knowledge progress of very dense matter allows the scenario reconstitution. An instability in the star core which is developing during milliseconds is the cause of this explosion [fr

  6. Summary of efficiency testing of standard and high-capacity high-efficiency particulate air filters subjected to simulated tornado depressurization and explosive shock waves

    International Nuclear Information System (INIS)

    Smith, P.R.; Gregory, W.S.

    1985-04-01

    Pressure transients in nuclear facility air cleaning systems can originate from natural phenomena such as tornadoes or from accident-induced explosive blast waves. This study was concerned with the effective efficiency of high-efficiency particulate air (HEPA) filters during pressure surges resulting from simulated tornado and explosion transients. The primary objective of the study was to examine filter efficiencies at pressure levels below the point of structural failure. Both standard and high-capacity 0.61-m by 0.61-m HEPA filters were evaluated, as were several 0.2-m by 0.2-m HEPA filters. For a particular manufacturer, the material release when subjected to tornado transients is the same (per unit area) for both the 0.2-m by 0.2-m and the 0.61-m by 0.61-m filters. For tornado transients, the material release was on the order of micrograms per square meter. When subjecting clean HEPA filters to simulated tornado transients with aerosol entrained in the pressure pulse, all filters tested showed a degradation of filter efficiency. For explosive transients, the material release from preloaded high-capacity filters was as much as 340 g. When preloaded high-capacity filters were subjected to shock waves approximately 50% of the structural limit level, 1 to 2 mg of particulate was released

  7. Large-scale tropospheric transport in the Chemistry-Climate Model Initiative (CCMI) simulations

    Science.gov (United States)

    Orbe, Clara; Yang, Huang; Waugh, Darryn W.; Zeng, Guang; Morgenstern, Olaf; Kinnison, Douglas E.; Lamarque, Jean-Francois; Tilmes, Simone; Plummer, David A.; Scinocca, John F.; Josse, Beatrice; Marecal, Virginie; Jöckel, Patrick; Oman, Luke D.; Strahan, Susan E.; Deushi, Makoto; Tanaka, Taichu Y.; Yoshida, Kohei; Akiyoshi, Hideharu; Yamashita, Yousuke; Stenke, Andreas; Revell, Laura; Sukhodolov, Timofei; Rozanov, Eugene; Pitari, Giovanni; Visioni, Daniele; Stone, Kane A.; Schofield, Robyn; Banerjee, Antara

    2018-05-01

    Understanding and modeling the large-scale transport of trace gases and aerosols is important for interpreting past (and projecting future) changes in atmospheric composition. Here we show that there are large differences in the global-scale atmospheric transport properties among the models participating in the IGAC SPARC Chemistry-Climate Model Initiative (CCMI). Specifically, we find up to 40 % differences in the transport timescales connecting the Northern Hemisphere (NH) midlatitude surface to the Arctic and to Southern Hemisphere high latitudes, where the mean age ranges between 1.7 and 2.6 years. We show that these differences are related to large differences in vertical transport among the simulations, in particular to differences in parameterized convection over the oceans. While stronger convection over NH midlatitudes is associated with slower transport to the Arctic, stronger convection in the tropics and subtropics is associated with faster interhemispheric transport. We also show that the differences among simulations constrained with fields derived from the same reanalysis products are as large as (and in some cases larger than) the differences among free-running simulations, most likely due to larger differences in parameterized convection. Our results indicate that care must be taken when using simulations constrained with analyzed winds to interpret the influence of meteorology on tropospheric composition.

  8. Three-dimensional simulations of rapidly rotating core-collapse supernovae: finding a neutrino-powered explosion aided by non-axisymmetric flows

    Science.gov (United States)

    Takiwaki, Tomoya; Kotake, Kei; Suwa, Yudai

    2016-09-01

    We report results from a series of three-dimensional (3D) rotational core-collapse simulations for 11.2 and 27 M⊙ stars employing neutrino transport scheme by the isotropic diffusion source approximation. By changing the initial strength of rotation systematically, we find a rotation-assisted explosion for the 27 M⊙ progenitor , which fails in the absence of rotation. The unique feature was not captured in previous two-dimensional (2D) self-consistent rotating models because the growing non-axisymmetric instabilities play a key role. In the rapidly rotating case, strong spiral flows generated by the so-called low T/|W| instability enhance the energy transport from the proto-neutron star (PNS) to the gain region, which makes the shock expansion more energetic. The explosion occurs more strongly in the direction perpendicular to the rotational axis, which is different from previous 2D predictions.

  9. Expansion shock waves in the implosion process from a time-reversible molecular-dynamics simulation of a dual explosion process

    International Nuclear Information System (INIS)

    Komatsu, Nobuyoshi; Abe, Takashi

    2007-01-01

    Why does not an expansion shock wave exist in a gaseous medium in nature? The reason has been widely believed to be the irreversibility in nature, while an obvious demonstration for this belief has not been accomplished yet. In order to resolve the question from a microscopic viewpoint, an implosion process dual to an explosion process was investigated by means of the molecular-dynamics method (MD). To this aim, we employed a ''bit-reversible algorithm (Bit MD)'' that was completely time-reversible in a microscopic viewpoint and was free from any round-off error. Here we show that, through a dual implosion simulation (i.e., a time-reversible simulation of the explosion), a kind of expansion shock wave is successfully formed in the Bit MD simulation. Furthermore, we show that when the controlled noise is intentionally added to the Bit MD, the expansion shock wave disappears dramatically and turns into an isentropic expansion wave, even if the noise is extremely small. Since the controlled noise gives rise to the irreversibility in the Bit MD simulation, it can be concluded that the irreversibility in the system prohibits the expansion shock wave from appearing in the system

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

    Science.gov (United States)

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

    2018-06-13

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

  11. Polar Processes in a 50-year Simulation of Stratospheric Chemistry and Transport

    Science.gov (United States)

    Kawa, S.R.; Douglass, A. R.; Patrick, L. C.; Allen, D. R.; Randall, C. E.

    2004-01-01

    The unique chemical, dynamical, and microphysical processes that occur in the winter polar lower stratosphere are expected to interact strongly with changing climate and trace gas abundances. Significant changes in ozone have been observed and prediction of future ozone and climate interactions depends on modeling these processes successfully. We have conducted an off-line model simulation of the stratosphere for trace gas conditions representative of 1975-2025 using meteorology from the NASA finite-volume general circulation model. The objective of this simulation is to examine the sensitivity of stratospheric ozone and chemical change to varying meteorology and trace gas inputs. This presentation will examine the dependence of ozone and related processes in polar regions on the climatological and trace gas changes in the model. The model past performance is base-lined against available observations, and a future ozone recovery scenario is forecast. Overall the model ozone simulation is quite realistic, but initial analysis of the detailed evolution of some observable processes suggests systematic shortcomings in our description of the polar chemical rates and/or mechanisms. Model sensitivities, strengths, and weaknesses will be discussed with implications for uncertainty and confidence in coupled climate chemistry predictions.

  12. Stratospheric sulfur and its implications for radiative forcing simulated by the chemistry climate model EMAC.

    Science.gov (United States)

    Brühl, C; Lelieveld, J; Tost, H; Höpfner, M; Glatthor, N

    2015-03-16

    Multiyear simulations with the atmospheric chemistry general circulation model EMAC with a microphysical modal aerosol module at high vertical resolution demonstrate that the sulfur gases COS and SO 2 , the latter from low-latitude and midlatitude volcanic eruptions, predominantly control the formation of stratospheric aerosol. Marine dimethyl sulfide (DMS) and other SO 2 sources, including strong anthropogenic emissions in China, are found to play a minor role except in the lowermost stratosphere. Estimates of volcanic SO 2 emissions are based on satellite observations using Total Ozone Mapping Spectrometer and Ozone Monitoring Instrument for total injected mass and Michelson Interferometer for Passive Atmospheric Sounding (MIPAS) on Envisat or Stratospheric Aerosol and Gases Experiment for the spatial distribution. The 10 year SO 2 and COS data set of MIPAS is also used for model evaluation. The calculated radiative forcing of stratospheric background aerosol including sulfate from COS and small contributions by DMS oxidation, and organic aerosol from biomass burning, is about 0.07W/m 2 . For stratospheric sulfate aerosol from medium and small volcanic eruptions between 2005 and 2011 a global radiative forcing up to 0.2W/m 2 is calculated, moderating climate warming, while for the major Pinatubo eruption the simulated forcing reaches 5W/m 2 , leading to temporary climate cooling. The Pinatubo simulation demonstrates the importance of radiative feedback on dynamics, e.g., enhanced tropical upwelling, for large volcanic eruptions.

  13. Simulating intracrater ash recycling during mid-intensity explosive activity: high temperature laboratory experiments on natural basaltic ash

    Science.gov (United States)

    D'Oriano, Claudia; Pompilio, Massimo; Bertagnini, Antonella; Cioni, Raffaello; Pichavant, Michel

    2010-05-01

    Direct observations of mid-intensity eruptions, in which a huge amount of ash is generated, indicate that ash recycling is quite common. The recognition of juvenile vs. recycled fragments is not straightforward, and no unequivocal, widely accepted criteria exist to support this. The presence of recycled glassy fragments can hide primary magmatic information, introducing bias in the interpretations of the ongoing magmatic and volcanic activity. High temperature experiments were performed at atmospheric pressure on natural samples to investigate the effects of reheating on morphology, texture and composition of volcanic ash. Experiments simulate the transformation of juvenile glassy fragments that, falling into the crater or in the upper part of the conduit, are recycled by following explosions. Textural and compositional modifications obtained in laboratory are compared with similar features observed in natural samples in order to identify some main general criteria to be used for the discrimination of recycled material. Experiments were carried out on tephra produced during Strombolian activity, fire fountains and continuous ash emission at Etna, Stromboli and Vesuvius. Coarse glassy clasts were crushed in a nylon mortar in order to create an artificial ash, and then sieved to select the size interval of 1-0.71 mm. Ash shards were put in a sealed or open quartz tube, in order to prevent or to reproduce effects of air oxidation. The tube was suspended in a HT furnace at INGV-Pisa and kept at different temperatures (up to to 1110°C) for increasing time (0.5-12 hours). Preliminary experiments were also performed under gas flux conditions. Optical and electron microscope observations indicate that high temperature and exposure to the air induce large modifications on clast surface, ranging from change in color, to incipient plastic deformation till complete sintering. Significant change in color of clasts is strictly related to the presence of air, irrespective of

  14. Environmentally dependent dust chemistry of a super Asian dust storm in March 2010: observation and simulation

    Science.gov (United States)

    Wang, Qiongzhen; Dong, Xinyi; Fu, Joshua S.; Xu, Jian; Deng, Congrui; Jiang, Yilun; Fu, Qingyan; Lin, Yanfen; Huang, Kan; Zhuang, Guoshun

    2018-03-01

    Near-surface and vertical in situ measurements of atmospheric particles were conducted in Shanghai during 19-23 March 2010 to explore the transport and chemical evolution of dust particles in a super dust storm. An air quality model with optimized physical dust emission scheme and newly implemented dust chemistry was utilized to study the impact of dust chemistry on regional air quality. Two discontinuous dust periods were observed with one traveling over northern China (DS1) and the other passing over the coastal regions of eastern China (DS2). Stronger mixing extents between dust and anthropogenic emissions were found in DS2, reflected by the higher SO2 / PM10 and NO2 / PM10 ratios as well as typical pollution elemental species such as As, Cd, Pb, and Zn. As a result, the concentrations of SO42- and NO3- and the ratio of Ca2+ / Ca were more elevated in DS2 than in DS1 but opposite for the [NH4+] / [SO42-+NO3-] ratio, suggesting the heterogeneous reactions between calcites and acid gases were significantly promoted in DS2 due to the higher level of relative humidity and gaseous pollution precursors. Lidar observation showed a columnar effect on the vertical structure of particle optical properties in DS1 that dust dominantly accounted for ˜ 80-90 % of the total particle extinction from near the ground to ˜ 700 m. In contrast, the dust plumes in DS2 were restrained within lower altitudes while the extinction from spherical particles exhibited a maximum at a high altitude of ˜ 800 m. The model simulation reproduced relatively consistent results with observations that strong impacts of dust heterogeneous reactions on secondary aerosol formation occurred in areas where the anthropogenic emissions were intensive. Compared to the sulfate simulation, the nitrate formation on dust is suggested to be improved in the future modeling efforts.

  15. Mathematical modelling of the decomposition of explosives

    International Nuclear Information System (INIS)

    Smirnov, Lev P

    2010-01-01

    Studies on mathematical modelling of the molecular and supramolecular structures of explosives and the elementary steps and overall processes of their decomposition are analyzed. Investigations on the modelling of combustion and detonation taking into account the decomposition of explosives are also considered. It is shown that solution of problems related to the decomposition kinetics of explosives requires the use of a complex strategy based on the methods and concepts of chemical physics, solid state physics and theoretical chemistry instead of empirical approach.

  16. Simulations of physics and chemistry of polar stratospheric clouds with a general circulation model

    Energy Technology Data Exchange (ETDEWEB)

    Buchholz, J.

    2005-04-20

    A polar stratospheric cloud submodel has been developed and incorporated in a general circulation model including atmospheric chemistry (ECHAM5/MESSy). The formation and sedimentation of polar stratospheric cloud (PSC) particles can thus be simulated as well as heterogeneous chemical reactions that take place on the PSC particles. For solid PSC particle sedimentation, the need for a tailor-made algorithm has been elucidated. A sedimentation scheme based on first order approximations of vertical mixing ratio profiles has been developed. It produces relatively little numerical diffusion and can deal well with divergent or convergent sedimentation velocity fields. For the determination of solid PSC particle sizes, an efficient algorithm has been adapted. It assumes a monodisperse radii distribution and thermodynamic equilibrium between the gas phase and the solid particle phase. This scheme, though relatively simple, is shown to produce particle number densities and radii within the observed range. The combined effects of the representations of sedimentation and solid PSC particles on vertical H{sub 2}O and HNO{sub 3} redistribution are investigated in a series of tests. The formation of solid PSC particles, especially of those consisting of nitric acid trihydrate, has been discussed extensively in recent years. Three particle formation schemes in accordance with the most widely used approaches have been identified and implemented. For the evaluation of PSC occurrence a new data set with unprecedented spatial and temporal coverage was available. A quantitative method for the comparison of simulation results and observations is developed and applied. It reveals that the relative PSC sighting frequency can be reproduced well with the PSC submodel whereas the detailed modelling of PSC events is beyond the scope of coarse global scale models. In addition to the development and evaluation of new PSC submodel components, parts of existing simulation programs have been

  17. Computer simulation of hydrogen diffusion and hydride precipitation at Ta/Zr bond interface. Hydrogen embrittlement in SUS304ULC/Ta/Zr explosive bonded joint

    International Nuclear Information System (INIS)

    Saida, Kazuyoshi; Fujimoto, Tetsuya; Nishimoto, Kazutoshi

    2010-01-01

    The concentration of hydrogen and precipitation of zirconium hydrides in Ta/Zr explosive bonded joint were analysed by computer simulation. Numerical model of hydride precipitation under hydrogen diffusion was simplified by the alternate model coupled the macroscopic hydrogen diffusion with the microscopic hydride precipitation. Effects of the initial hydrogen content in Ta, working degree of Zr and post-bond heat treatment on the hydrogen diffusion and hydride precipitation were investigated. Hydrogen was rapidly diffused from Ta substrate into Zr after explosive bonding and temporarily concentrated at Ta/Zr bond interface. Zirconium hydrides were precipitated and grew at Ta/Zr bond interface, and the precipitation zone of hydrides was enlarged with the lapse of time. The precipitation of zirconium hydrides was promoted when the initial hydrogen content in Ta and working degree of Zr were increased. The concentration of hydrogen and precipitation of hydrides at the bond interface were reduced and diminished by post-bond heat treatment at 373 K. It was deduced that hydrogen embrittlement in Ta/Zr explosive bonded joint was caused by the precipitation of zirconium hydrides and concentration of hydrogen at Ta/Zr bond interface during the diffusion of hydrogen containing in Ta substrate. (author)

  18. Testing the equation of state and electrical conductivity of copper by the electrical wire explosion in air: Experiment and magnetohydrodynamic simulation

    International Nuclear Information System (INIS)

    Barysevich, A. E.; Cherkas, S. L.

    2011-01-01

    We perform experiments on testing the equations of state and electrical conductivity of copper in three different regimes of copper wire electrical explosion, when the inserted energy (i) is slightly exceeded, (ii) is approximately equal, and (iii) is substantially exceeded the energy needed for the wire complete evaporation. Magnetohydrodynamic simulation is performed. The results predicted by the two different equations of state are compared with the experiment. Empirical expression for the copper electrical conductivity is presented. Parameters in this expression is fit on every of two equations of state. Map of copper conductivity is plotted.

  19. Use of a PhET Interactive Simulation in General Chemistry Laboratory: Models of the Hydrogen Atom

    Science.gov (United States)

    Clark, Ted M.; Chamberlain, Julia M.

    2014-01-01

    An activity supporting the PhET interactive simulation, Models of the Hydrogen Atom, has been designed and used in the laboratory portion of a general chemistry course. This article describes the framework used to successfully accomplish implementation on a large scale. The activity guides students through a comparison and analysis of the six…

  20. Interactive ozone and methane chemistry in GISS-E2 historical and future climate simulations

    Directory of Open Access Journals (Sweden)

    D. T. Shindell

    2013-03-01

    Full Text Available The new generation GISS climate model includes fully interactive chemistry related to ozone in historical and future simulations, and interactive methane in future simulations. Evaluation of ozone, its tropospheric precursors, and methane shows that the model captures much of the large-scale spatial structure seen in recent observations. While the model is much improved compared with the previous chemistry-climate model, especially for ozone seasonality in the stratosphere, there is still slightly too rapid stratospheric circulation, too little stratosphere-to-troposphere ozone flux in the Southern Hemisphere and an Antarctic ozone hole that is too large and persists too long. Quantitative metrics of spatial and temporal correlations with satellite datasets as well as spatial autocorrelation to examine transport and mixing are presented to document improvements in model skill and provide a benchmark for future evaluations. The difference in radiative forcing (RF calculated using modeled tropospheric ozone versus tropospheric ozone observed by TES is only 0.016 W m−2. Historical 20th Century simulations show a steady increase in whole atmosphere ozone RF through 1970 after which there is a decrease through 2000 due to stratospheric ozone depletion. Ozone forcing increases throughout the 21st century under RCP8.5 owing to a projected recovery of stratospheric ozone depletion and increases in methane, but decreases under RCP4.5 and 2.6 due to reductions in emissions of other ozone precursors. RF from methane is 0.05 to 0.18 W m−2 higher in our model calculations than in the RCP RF estimates. The surface temperature response to ozone through 1970 follows the increase in forcing due to tropospheric ozone. After that time, surface temperatures decrease as ozone RF declines due to stratospheric depletion. The stratospheric ozone depletion also induces substantial changes in surface winds and the Southern Ocean circulation, which may play a role in

  1. Simulation of comprehensive chemistry and atmospheric methane lifetime in the LGM with EMAC

    Science.gov (United States)

    Gromov, Sergey; Steil, Benedikt

    2017-04-01

    Past records of atmospheric methane (CH4) abundance/isotope composition may provide a substantial insight on C exchanges in the Earth System (ES). When simulated in the climate models, CH4 helps to identify climate parameters transitions via triggering of its different (natural) sources, with a proviso that its sinks are adequately represented in the model. The latter are still a matter of large uncertainty in the studies focussing on the interpretation of CH4 evolution throughout Last Glacial Maximum (LGM), judging the conferred span of tropospheric CH4 lifetime (λ) of 3-16 yr [1-4]. In this study, we attempt to: (i) deliver the most adequate estimate of the LGM atmospheric sink of CH4 in the EMAC AC-GCM [5] equipped with the comprehensive representation of atmospheric chemistry [6], (ii) reveal the ES and CH4 emission parameters that are most influential for λ and (iii) based on these findings, suggest a parameterisation for λ that may be consistently used in climate models. In pursuing (i) we have tuned the EMAC model for simulating LGM atmospheric chemistry state, including careful revisiting of the trace gases emissions from the biosphere, biomass burning/lightning source, etc. The latter affect the key simulated component bound with λ, viz. the abundance and distribution of the hydroxyl radicals (OH) which, upon reacting with CH4, constitute its main tropospheric sink. Our preliminary findings suggest that OH is buffered in the atmosphere in a similar fashion to preindustrial climate, which in line with the recent studies employing comprehensive chemistry mechanisms (e.g., [3]). The analysis in (ii) suggests that tropospheric λ values may be qualitatively described as a convolution of values typical for zonal domain with high and low photolytic recycling rates (i.e. tropics and extra-tropics), as in the latter a dependence of the zonal average λ value on the CH4 emission strength exists. We further use the extensive diagnostic in EMAC to infer the

  2. Environmentally dependent dust chemistry of a super Asian dust storm in March 2010: observation and simulation

    Directory of Open Access Journals (Sweden)

    Q. Wang

    2018-03-01

    Full Text Available Near-surface and vertical in situ measurements of atmospheric particles were conducted in Shanghai during 19–23 March 2010 to explore the transport and chemical evolution of dust particles in a super dust storm. An air quality model with optimized physical dust emission scheme and newly implemented dust chemistry was utilized to study the impact of dust chemistry on regional air quality. Two discontinuous dust periods were observed with one traveling over northern China (DS1 and the other passing over the coastal regions of eastern China (DS2. Stronger mixing extents between dust and anthropogenic emissions were found in DS2, reflected by the higher SO2 ∕ PM10 and NO2 ∕ PM10 ratios as well as typical pollution elemental species such as As, Cd, Pb, and Zn. As a result, the concentrations of SO42− and NO3− and the ratio of Ca2+ ∕ Ca were more elevated in DS2 than in DS1 but opposite for the [NH4+] ∕ [SO42−+NO3−] ratio, suggesting the heterogeneous reactions between calcites and acid gases were significantly promoted in DS2 due to the higher level of relative humidity and gaseous pollution precursors. Lidar observation showed a columnar effect on the vertical structure of particle optical properties in DS1 that dust dominantly accounted for ∼ 80–90 % of the total particle extinction from near the ground to ∼ 700 m. In contrast, the dust plumes in DS2 were restrained within lower altitudes while the extinction from spherical particles exhibited a maximum at a high altitude of ∼ 800 m. The model simulation reproduced relatively consistent results with observations that strong impacts of dust heterogeneous reactions on secondary aerosol formation occurred in areas where the anthropogenic emissions were intensive. Compared to the sulfate simulation, the nitrate formation on dust is suggested to be improved in the future modeling efforts.

  3. Step-by-Step Simulation of Radiation of Radiation Chemistry Using Green Functions for Diffusion-Influenced Reactions

    Science.gov (United States)

    Plante, Ianik; Cucinotta, Francis A.

    2011-01-01

    The irradiation of biological systems leads to the formation of radiolytic species such as H(raised dot), (raised dot)OH, H2, H2O2, e(sup -)(sub aq), etc.[1]. These species react with neighboring molecules, which result in damage in biological molecules such as DNA. Radiation chemistry is there for every important to understand the radiobiological consequences of radiation[2]. In this work, we discuss an approach based on the exact Green Functions for diffusion-influenced reactions which may be used to simulate radiation chemistry and eventually extended to study more complex systems, including DNA.

  4. CHEMIFOGV - A Model to Simulate Radiation Fogs and their Interaction with Vegetation and Chemistry

    International Nuclear Information System (INIS)

    Winterrath, Tanja; Bott, Andreas

    2001-01-01

    Radiation fog is an important modifier of atmospheric compounds in the planetary boundary layer. In vegetated areas effects are especially pronounced due to the enlarged surface area. Besides affecting the lower boundary of atmospheric models fog acts as a multi-phase reaction chamber leading to acid deposition. Here we present the 1-dimensional radiation fog modelCHEMIFOG V to simulate regional radiation fog events. The key feature of the fog model is the detailed microphysics, where the aerosol/droplet spectrum is described with a joint 2-dimensional distribution, but also the dynamics, thermodynamics, and radiative transfer are calculated. To investigate the interaction between fog and the biosphere a multi-layer vegetation module, including a soil module as well as a dry deposition module were coupled. Vegetation influences the dynamics, thermodynamics, and the radiation field of the lowest atmospheric layers. With CHEMIFOG V , numerical case studies on dry and moist deposition processes on vegetation surfaces were performed. Hereby multi-phase chemistry and the processing of aerosols were considered. The results show that the chemical composition of the deposited fog droplets is mainly determined by the aerosol composition. Dry deposition fluxes are dependent on the incoming radiation and the leaves' surface conditions with respect to water coverage.Due to chemical aerosol processing and deposition, the aerosol spectrum is significantly modified in the planetary boundary layer

  5. Atomic-scale simulation of dust grain collisions: Surface chemistry and dissipation beyond existing theory

    Science.gov (United States)

    Quadery, Abrar H.; Doan, Baochi D.; Tucker, William C.; Dove, Adrienne R.; Schelling, Patrick K.

    2017-10-01

    The early stages of planet formation involve steps where submicron-sized dust particles collide to form aggregates. However, the mechanism through which millimeter-sized particles aggregate to kilometer-sized planetesimals is still not understood. Dust grain collision experiments carried out in the environment of the Earth lead to the prediction of a 'bouncing barrier' at millimeter-sizes. Theoretical models, e.g., Johnson-Kendall-Roberts and Derjaguin-Muller-Toporov theories, lack two key features, namely the chemistry of dust grain surfaces, and a mechanism for atomic-scale dissipation of energy. Moreover, interaction strengths in these models are parameterized based on experiments done in the Earth's environment. To address these issues, we performed atomic-scale simulations of collisions between nonhydroxylated and hydroxylated amorphous silica nanoparticles. We used the ReaxFF approach which enables modeling chemical reactions using an empirical potential. We found that nonhydroxylated nanograins tend to adhere with much higher probability than suggested by existing theories. By contrast, hydroxylated nanograins exhibit a strong tendency to bounce. Also, the interaction between dust grains has the characteristics of a strong chemical force instead of weak van der Waals forces. This suggests that the formation of strong chemical bonds and dissipation via internal atomic vibration may result in aggregation beyond what is expected based on our current understanding. Our results also indicate that experiments should more carefully consider surface conditions to mimic the space environment. We also report results of simulations with molten silica nanoparticles. It is found that molten particles are more likely to adhere due to viscous dissipation, which supports theories that suggest aggregation to kilometer scales might require grains to be in a molten state.

  6. Combustion Chamber Fluid Dynamics and Hypergolic Gel Propellant Chemistry Simulations for Selectable Thrust Rocket Engines

    National Research Council Canada - National Science Library

    Nusca, Michael J; Chen, Chiung-Chu; McQuaid, Michael J

    2007-01-01

    .... Computational fluid dynamics is employed to model the chemically reacting flow within a system's combustion chamber, and computational chemistry is employed to characterize propellant physical and reactive properties...

  7. FOREWORD: Third Nordic Symposium on Computer Simulation in Physics, Chemistry, Biology and Mathematics

    Science.gov (United States)

    Kaski, K.; Salomaa, M.

    1990-01-01

    These are Proceedings of the Third Nordic Symposium on Computer Simulation in Physics, Chemistry, Biology, and Mathematics, held August 25-26, 1989, at Lahti (Finland). The Symposium belongs to an annual series of Meetings, the first one of which was arranged in 1987 at Lund (Sweden) and the second one in 1988 at Kolle-Kolle near Copenhagen (Denmark). Although these Symposia have thus far been essentially Nordic events, their international character has increased significantly; the trend is vividly reflected through contributions in the present Topical Issue. The interdisciplinary nature of Computational Science is central to the activity; this fundamental aspect is also responsible, in an essential way, for its rapidly increasing impact. Crucially important to a wide spectrum of superficially disparate fields is the common need for extensive - and often quite demanding - computational modelling. For such theoretical models, no closed-form (analytical) solutions are available or they would be extremely difficult to find; hence one must rather resort to the Art of performing computational investigations. Among the unifying features in the computational research are the methods of simulation employed; methods which frequently are quite closely related with each other even for faculties of science that are quite unrelated. Computer simulation in Natural Sciences is presently apprehended as a discipline on its own right, occupying a broad region somewhere between the experimental and theoretical methods, but also partially overlapping with and complementing them. - Whichever its proper definition may be, the computational approach serves as a novel and an extremely versatile tool with which one can equally well perform "pure" experimental modelling and conduct "computational theory". Computational studies that have earlier been made possible only through supercomputers have opened unexpected, as well as exciting, novel frontiers equally in mathematics (e.g., fractals

  8. Performance evaluation of granular activated carbon system at Pantex: Rapid small-scale column tests to simulate removal of high explosives from contaminated groundwater

    Energy Technology Data Exchange (ETDEWEB)

    Henke, J.L.; Speitel, G.E. [Univ. of Texas, Austin, TX (United States). Dept. of Civil Engineering

    1998-08-01

    A granular activated carbon (GAC) system is now in operation at Pantex to treat groundwater from the perched aquifer that is contaminated with high explosives. The main chemicals of concern are RDX and HMX. The system consists of two GAC columns in series. Each column is charged with 10,000 pounds of Northwestern LB-830 GAC. At the design flow rate of 325 gpm, the hydraulic loading is 6.47 gpm/ft{sup 2}, and the empty bed contact time is 8.2 minutes per column. Currently, the system is operating at less than 10% of its design flow rate, although flow rate increases are expected in the relatively near future. This study had several objectives: Estimate the service life of the GAC now in use at Pantex; Screen several GACs to provide a recommendation on the best GAC for use at Pantex when the current GAC is exhausted and is replaced; Determine the extent to which natural organic matter in the Pantex groundwater fouls GAC adsorption sites, thereby decreasing the adsorption capacity for high explosives; and Determine if computer simulation models could match the experimental results, thereby providing another tool to follow system performance.

  9. Performance evaluation of granular activated carbon system at Pantex: Rapid small-scale column tests to simulate removal of high explosives from contaminated groundwater

    International Nuclear Information System (INIS)

    Henke, J.L.; Speitel, G.E.

    1998-08-01

    A granular activated carbon (GAC) system is now in operation at Pantex to treat groundwater from the perched aquifer that is contaminated with high explosives. The main chemicals of concern are RDX and HMX. The system consists of two GAC columns in series. Each column is charged with 10,000 pounds of Northwestern LB-830 GAC. At the design flow rate of 325 gpm, the hydraulic loading is 6.47 gpm/ft 2 , and the empty bed contact time is 8.2 minutes per column. Currently, the system is operating at less than 10% of its design flow rate, although flow rate increases are expected in the relatively near future. This study had several objectives: Estimate the service life of the GAC now in use at Pantex; Screen several GACs to provide a recommendation on the best GAC for use at Pantex when the current GAC is exhausted and is replaced; Determine the extent to which natural organic matter in the Pantex groundwater fouls GAC adsorption sites, thereby decreasing the adsorption capacity for high explosives; and Determine if computer simulation models could match the experimental results, thereby providing another tool to follow system performance

  10. Explosive coalescence of Magnetic Islands

    International Nuclear Information System (INIS)

    Tajima, T.; Sakai, J.I.

    1985-04-01

    An explosive reconnection process associated with nonlinear evolution of the coalescence instability is found through studies of particle and magnetohydrodynamic simulations. The explosive coalescence is a self-similar process of magnetic collapse, in which the magnetic and electrostatic energies and temperatures explode toward the explosion time t 0 as (t 0 -t)/sup 8/3/,(t 0 -t) -4 , and (t 0 -t)/sup -8/3/, respectively. Ensuing amplitude oscillations in these quantities are identified by deriving an equation of motion for the scale factor in the Sagdeev potential

  11. Comparative study of large scale simulation of underground explosions inalluvium and in fractured granite using stochastic characterization

    Science.gov (United States)

    Vorobiev, O.; Ezzedine, S. M.; Antoun, T.; Glenn, L.

    2014-12-01

    This work describes a methodology used for large scale modeling of wave propagation fromunderground explosions conducted at the Nevada Test Site (NTS) in two different geological settings:fractured granitic rock mass and in alluvium deposition. We show that the discrete nature of rockmasses as well as the spatial variability of the fabric of alluvium is very important to understand groundmotions induced by underground explosions. In order to build a credible conceptual model of thesubsurface we integrated the geological, geomechanical and geophysical characterizations conductedduring recent test at the NTS as well as historical data from the characterization during the undergroundnuclear test conducted at the NTS. Because detailed site characterization is limited, expensive and, insome instances, impossible we have numerically investigated the effects of the characterization gaps onthe overall response of the system. We performed several computational studies to identify the keyimportant geologic features specific to fractured media mainly the joints; and those specific foralluvium porous media mainly the spatial variability of geological alluvium facies characterized bytheir variances and their integral scales. We have also explored common key features to both geologicalenvironments such as saturation and topography and assess which characteristics affect the most theground motion in the near-field and in the far-field. Stochastic representation of these features based onthe field characterizations have been implemented in Geodyn and GeodynL hydrocodes. Both codeswere used to guide site characterization efforts in order to provide the essential data to the modelingcommunity. We validate our computational results by comparing the measured and computed groundmotion at various ranges. This work performed under the auspices of the U.S. Department of Energy by Lawrence LivermoreNational Laboratory under Contract DE-AC52-07NA27344.

  12. Simulation of Local Seismic Ground Motions from the FLASK Underground Nuclear Explosion near the Source Physics Experiment Dry Alluvium Geology Site

    Science.gov (United States)

    Rodgers, A. J.; Pitarka, A.; Wagoner, J. L.; Helmberger, D. V.

    2017-12-01

    The FLASK underground nuclear explosion (UNE) was conducted in Area 2 of Yucca Flat at the Nevada Test Site on May 26, 1970. The yield was 105 kilotons (DOE/NV-209-Rev 16) and the working point was 529 m below the surface. This test was detonated in faulted Tertiary volcanic rocks of Yucca Flat. Coincidently, the FLASK UNE ground zero (GZ) is close (earth structure, including surface topography. SW4 includes vertical mesh refinement which greatly reduces the computational resources needed to run a specific problem. Simulations are performed on high-performance computers with grid spacing as small as 10 meters and resolution to 6 Hz. We are testing various subsurface models to identify the role of 3D structure on path propagation effects from the source. We are also testing 3D models to constrain structure for the upcoming DAG experiments in 2018.

  13. Parametric tests of the effects of water chemistry impurities on corrosion of Zr-alloys under simulated BWR condition

    Energy Technology Data Exchange (ETDEWEB)

    Shimada, S; Ito, K [Nippon Nuclear Fuel Development Co. Ltd., Oarai, Ibaraki (Japan); Lin, C C [GE Nucklear Energy (United States); Cheng, B [Electric Power Research Inst. (United States); Ikeda, T [Toshiba Corp. (Japan); Oguma, M [Hitachi, Ltd (Japan); Takei, T [Tokyo Electric Power Co., Inc. (Japan); Vitanza, C; Karlsen, T M [Institutt for Energiteknikk, Halden (Norway). OECD Halden Reaktor Projekt

    1997-02-01

    The Halden BWR corrosion test loop was constructed to evaluate the impact of water chemistry variables, heat flux and boiling condition on corrosion performance of Zr-alloys in a simulated BWR environment. The loop consists of two in-core rigs, one for testing fuel rod segments and the other for evaluating water chemistry variables utilizing four miniautoclaves. Ten coupon specimens are enclosed in each miniautoclave. The Zr-alloys for the test include Zircaloy-2 having different nodular corrosion resistance and five new alloys. The first and second of the six irradiation tests planned in this program were completed. Post-irradiation examination of those test specimens have shown that the test loop is capable of producing nodular corrosion on the fuel rod cladding tested under the reference chemistry condition. The miniautoclave tests showed that nodular corrosion could be formed without flux and boiling under some water chemistry conditions and the new alloys, generally, had higher corrosion resistance than the Zircaloy in high oxygen environments. (author). 5 refs, 4 figs, 5 tabs.

  14. The Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP): Overview and Description of Models, Simulations and Climate Diagnostics

    Science.gov (United States)

    Lamarque, J.-F.; Shindell, D. T.; Naik, V.; Plummer, D.; Josse, B.; Righi, M.; Rumbold, S. T.; Schulz, M.; Skeie, R. B.; Strode, S.; hide

    2013-01-01

    The Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP) consists of a series of time slice experiments targeting the long-term changes in atmospheric composition between 1850 and 2100, with the goal of documenting composition changes and the associated radiative forcing. In this overview paper, we introduce the ACCMIP activity, the various simulations performed (with a requested set of 14) and the associated model output. The 16 ACCMIP models have a wide range of horizontal and vertical resolutions, vertical extent, chemistry schemes and interaction with radiation and clouds. While anthropogenic and biomass burning emissions were specified for all time slices in the ACCMIP protocol, it is found that the natural emissions are responsible for a significant range across models, mostly in the case of ozone precursors. The analysis of selected present-day climate diagnostics (precipitation, temperature, specific humidity and zonal wind) reveals biases consistent with state-of-the-art climate models. The model-to- model comparison of changes in temperature, specific humidity and zonal wind between 1850 and 2000 and between 2000 and 2100 indicates mostly consistent results. However, models that are clear outliers are different enough from the other models to significantly affect their simulation of atmospheric chemistry.

  15. Explosive Pleuritis

    Directory of Open Access Journals (Sweden)

    Satish Kumar

    2012-01-01

    Full Text Available Pleural effusions associated with pneumonia (parapneumonic effusions are one of the most common causes of exudative pleural effusions in the world. Approximately 20 to 40% of patients hospitalized with pneumonia will have an accompanying pleural effusion. The term 'Explosive pleuritis' was originally described by Braman and Donat in 1986 as pleural effusions developing within hours of admission. We report a 38 years old male patient with minimal pleural effusion which progressed rapidly within one day to involve almost whole of the hemithorax. There were multiple loculations on ultrasonography of thorax. Pleural fluid was sero-sanguinous and revealed gram positive diplococcic. The patient improved with antibiotics and pigtail catheter drainage.

  16. Hydrodynamic Simulations of Classical Nova explosions: predictions of 7Be and 7Li production and the growth to the Chandrasekhar Limit

    Science.gov (United States)

    Starrfield, Sumner; Bose, Maitrayee; Iliadis, Christian; Hix, William R.; Wagner, R. Mark; Woodward, Charles E.; Jose', Jordi; Hernanz, Margarita

    2018-01-01

    We have continued our studies of Classical Nova explosions by following the evolution of thermonuclear runaways (TNRs) on Carbon Oxygen white dwarfs (WDs). We have varied both the mass of the WD and the composition of the accreted material. We now rely on the results of multi-D studies of TNRs in WDs that accrete only Solar matter. They find that mixing with the core occurs after the TNR is well underway, reaching enrichment levels in agreement with observations of the ejecta abundances. We, therefore, accrete only Solar matter with NOVA (our 1-D, fully implicit, hydro code) until the TNR is initiated and then switch the accreted composition to a mixed composition: either 25% core and 75% Solar or 50% core and 50% Solar. Because the amount of accreted material is inversely proportional to the initial 12C abundance, by accreting Solar matter the amount of material taking part in the outburst is larger than if we had used mixed material from the beginning. We follow the TNR through the peak and tabulate the amount of ejected gases, their velocities and abundances. We also predict the amount of 7Li and 7Be produced and ejected by the explosion and compare our predictions to the observations in a companion poster describing the LBT measurements of 7Li in V5668 Sgr. We also compare our abundance predictions to those measured in pre-solar grains that may arise from Classical Nova explosions. Our predictions are also compared to results with SHIVA (Josè and Hernanz). Finally, many of these simulations eject significantly less mass than accreted and, therefore, the WD is growing in mass toward the Chandrasekhar Limit. This suggests that the single degenerate scenario is still a viable option for SN Ia progenitors. This work was supported in part by NASA under the Astrophysics Theory Program grant 14-ATP14-0007 and the U.S. DOE under Contract No. DE-FG02- 97ER41041. SS acknowledges partial support from NASA and HST grants to ASU and WRH is supported by the U.S. Department

  17. Detection of explosives and other illicit materials by a single nanosecond neutron pulses - Monte-Carlo simulations of the detection process

    International Nuclear Information System (INIS)

    Miklaszewski, R.; Drozdowicz, K.; Wiacek, U.; Dworak, D.; Gribkov, V.

    2011-01-01

    Recent progress in the development of a single-pulse Nanosecond Impulse Neutron Investigation System (NINIS) intended for interrogation of hidden objects (explosives and other illicit materials) by means of measuring elastically scattered neutrons is presented in this paper. The method is based on the well know fact that nuclide-specific information is present in the scattered neutron field. The method uses very bright neutron pulses having duration of the order of few nanoseconds, generated by a dense plasma focus (DPF) devices filled with a pure deuterium or deuterium-tritium mixture as a working gas. Very short duration of the neutron pulse, its high brightness and mono-chromaticity allow to use the time-of-flight method with bases of about few meters to distinguish signals from neutrons scattered by different elements. Results of the Monte Carlo simulations of the scattered neutron field from several compounds (explosives and everyday use materials) are presented in the paper. The MCNP5 code has been used to get information on the angular and energy distributions of the neutrons scattered by the above mentioned compounds assuming the initial neutron energy equal to 2.45 MeV (D-D). A new input has been elaborated that allows the modelling of not only a spectrum of the neutrons scattered at different angles but also their time history from the moment of generation up to detection. Such an approach allows getting approximate signals as registered by scintillator + photomultiplier probes placed at various distances from the scattering object, demonstrating a principal capability of the method to identify an elemental content of the inspected objects. Preliminary results of the MCNP modelling of the interrogation process of the airport luggage containing several illicit objects are presented as well. (authors)

  18. Gasdynamic Model of Turbulent Combustion in TNT Explosions

    Energy Technology Data Exchange (ETDEWEB)

    Kuhl, A L; Bell, J B; Beckner, V E

    2010-01-08

    A model is proposed to simulate turbulent combustion in confined TNT explosions. It is based on: (i) the multi-component gasdynamic conservation laws, (ii) a fast-chemistry model for TNT-air combustion, (iii) a thermodynamic model for frozen reactants and equilibrium products, (iv) a high-order Godunov scheme providing a non-diffusive solution of the governing equations, and (v) an ILES approach whereby adaptive mesh refinement is used to capture the energy bearing scales of the turbulence on the grid. Three-dimensional numerical simulations of explosion fields from 1.5-g PETN/TNT charges were performed. Explosions in six different chambers were studied: three calorimeters (volumes of 6.6-l, 21.2-l and 40.5-l with L/D = 1), and three tunnels (L/D = 3.8, 4.65 and 12.5 with volumes of 6.3-l) - to investigate the influence of chamber volume and geometry on the combustion process. Predicted pressures histories were quite similar to measured pressure histories for all cases studied. Experimentally, mass fraction of products, Y{sub p}{sup exp}, reached a peak value of 88% at an excess air ratio of twice stoichiometric, and then decayed with increasing air dilution; mass fractions Y{sub p}{sup calc} computed from the numerical simulations followed similar trends. Based on this agreement, we conclude that the dominant effect that controls the rate of TNT combustion with air is the turbulent mixing rate; the ILES approach along with the fast-chemistry model used here adequately captures this effect.

  19. Explosive coalescence of magnetic islands and explosive particle acceleration

    International Nuclear Information System (INIS)

    Tajima, T.; Sakai, J.I.

    1985-07-01

    An explosive reconnection process associated with the nonlinear evolution of the coalescence instability is found through studies of the electromagnetic particle simulation and the magnetohydrodynamic particle simulation. The explosive coalescence is a process of magnetic collapse, in which we find the magnetic and electrostatic field energies and temperatures (ion temperature in the coalescing direction, in particular) explode toward the explosion time t 0 as (t 0 - t)/sup -8/3/, (t 0 - t) -4 , and (t 0 - t)/sup -8/3/, respectively for a canonical case. Single-peak, double-peak, and triple-peak structures of magnetic energy, temperature, and electrostatic energy, respectively, are observed on the simulation as overshoot amplitude oscillations and are theoretically explained. The heuristic model of Brunel and Tajima is extended to this explosive coalescence in order to extract the basic process. Since the explosive coalescence exhibits self-similarity, a temporal universality, we theoretically search for a self-similar solution to the two-fluid plasma equations

  20. Health Consequences and Management of Explosive Events

    Directory of Open Access Journals (Sweden)

    Abbas Ostadtaghizadeh

    2016-01-01

    Conclusion: Because of the wide range and adverse impacts of explosions, healthcare authorities and staff should have a good grasp of preventive principles, as well as protection and management of explosion sites. Besides they have to be familiar with treating the injured. It is recommended that training courses and simulated explosive events be designed and run by the healthcare sector.

  1. Explosions on a gas-vacuum interface

    International Nuclear Information System (INIS)

    Nutt, G.; Klein, L.; Ratcliffe, A.E.

    1981-01-01

    A finite-difference computer code is used to calculate the time development of an explosion on a gas-vacuum interface. An analytic theory of the shape of the shock wave produced in the explosion is compared with the results of the computer simulation. The assumptions used in obtaining this analytic solution are verified, and the degree to which the variables describing the explosion are self-similar is examined. Finally, certain consistency relations among the similarity exponents are tested

  2. Simulation of the vibrational chemistry and the infrared signature induced by a Sprite streamer in the mesosphere

    Science.gov (United States)

    Romand, F.; Payan, S.; Croize, L.

    2017-12-01

    Since their first observation in 1989, effect of TLEs on the atmospheric composition has become an open and important question. The lack of suitable experimental data is a shortcoming that hampers our understanding of the physics and chemistry induced by these effects. HALESIS (High-Altitude Luminous Events Studied by Infrared Spectro-imagery) is a future experiment dedicated to the measurement of the atmospheric perturbation induced by a TLE in the minutes following its occurrence, from a stratospheric balloon flying at an altitude of 25 km to 40 km. This work aims to quantify the local chemical impact of sprites in the stratosphere and mesosphere. In this paper, we will present the development of a tool which simulates (i) the impact of a sprite on the vibrational chemistry, (ii) the resulting infrared signature and (iii) the propagation of this signature through the atmosphere to an observer. First the Non Local Thermodynamic Equilibrium populations of a background atmosphere were computed using SAMM2 code. The initial thermodynamic and chemical description of atmosphere comes from the Whole Atmosphere community Climate Model (WACCM). Then a perturbation was applied to simulate a sprite. Chemistry due to TLEs was computed using Gordillo-Vazquez kinetic model. Rate coefficients that depend on the electron energy distribution function were calculated from collision cross-section data by solving the electron Boltzmann equation (BE). Time evolutions of the species densities and of vibrational populations in the non-thermal plasma consecutive to sprite discharge were simulated using the computer code ZDPlasKin (S. Pancheshn et al.). Finally, the resulting infrared signatures were propagated from the disturbed area through the atmosphere to an instrument placed in a limb line of sight using a line by line radiative transfer model. We will conclude that sprite could produce a significant infrared signature that last a few tens of seconds after the visible flash.

  3. High-resolution air quality simulation over Europe with the chemistry transport model CHIMERE

    Directory of Open Access Journals (Sweden)

    E. Terrenoire

    2015-01-01

    The results suggest that future work should focus on the development of national bottom-up emission inventories including a better account for semi-volatile organic compounds and their conversion to SOA, the improvement of the CHIMERE urban parameterization, the introduction into CHIMERE of the coarse nitrate chemistry and an advanced parameterization accounting for windblown dust emissions.

  4. Quantum Chemistry beyond Born–Oppenheimer Approximation on a Quantum Computer: A Simulated Phase Estimation Study

    Czech Academy of Sciences Publication Activity Database

    Veis, Libor; Višňák, Jakub; Nishizawa, H.; Nakai, H.; Pittner, Jiří

    2016-01-01

    Roč. 116, č. 18 (2016), s. 1328-1336 ISSN 0020-7608 R&D Projects: GA ČR GA203/08/0626 Institutional support: RVO:61388955 Keywords : Born-Oppenheimer approximation * nuclear orbital plus molecular orbital method * phase estimation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.920, year: 2016

  5. Exploring Interactive and Dynamic Simulations Using a Computer Algebra System in an Advanced Placement Chemistry Course

    Science.gov (United States)

    Matsumoto, Paul S.

    2014-01-01

    The article describes the use of Mathematica, a computer algebra system (CAS), in a high school chemistry course. Mathematica was used to generate a graph, where a slider controls the value of parameter(s) in the equation; thus, students can visualize the effect of the parameter(s) on the behavior of the system. Also, Mathematica can show the…

  6. Chemistry Simulations Using MERRA-2 Reanalysis with the GMI CTM and Replay in Support of the Atmospheric Composition Community

    Science.gov (United States)

    Oman, Luke D.; Strahan, Susan E.

    2016-01-01

    Simulations using reanalyzed meteorological conditions have been long used to understand causes of atmospheric composition change over the recent past. Using the new Modern-Era Retrospective analysis for Research and Applications, version 2 (MERRA-2) meteorology, chemistry simulations are being conducted to create products covering 1980-2016 for the atmospheric composition community. These simulations use the Global Modeling Initiative (GMI) chemical mechanism in two different models: the GMI Chemical Transport Model (CTM) and the GEOS-5 model developed Replay mode. Replay mode means an integration of the GEOS-5 general circulation model that is incrementally adjusted each time step toward the MERRA-2 analysis. The GMI CTM is a 1 x 1.25 simulation and the MERRA-2 GMI Replay simulation uses the native MERRA-2 approximately horizontal resolution on the cubed sphere. The Replay simulations is driven by the online use of key MERRA-2 meteorological variables (i.e. U, V, T, and surface pressure) with all other variables calculated in response to those variables. A specialized set of transport diagnostics is included in both runs to better understand trace gas transport and changes over the recent past.

  7. Solar cycle variations of stratospheric ozone and temperature in simulations of a coupled chemistry-climate model

    Directory of Open Access Journals (Sweden)

    J. Austin

    2007-01-01

    Full Text Available The results from three 45-year simulations of a coupled chemistry climate model are analysed for solar cycle influences on ozone and temperature. The simulations include UV forcing at the top of the atmosphere, which includes a generic 27-day solar rotation effect as well as the observed monthly values of the solar fluxes. The results are analysed for the 27-day and 11-year cycles in temperature and ozone. In accordance with previous results, the 27-day cycle results are in good qualitative agreement with observations, particularly for ozone. However, the results show significant variations, typically a factor of two or more in sensitivity to solar flux, depending on the solar cycle. In the lower and middle stratosphere we show good agreement also between the modelled and observed 11-year cycle results for the ozone vertical profile averaged over low latitudes. In particular, the minimum in solar response near 20 hPa is well simulated. In comparison, experiments of the model with fixed solar phase (solar maximum/solar mean and climatological sea surface temperatures lead to a poorer simulation of the solar response in the ozone vertical profile, indicating the need for variable phase simulations in solar sensitivity experiments. The role of sea surface temperatures and tropical upwelling in simulating the ozone minimum response are also discussed.

  8. Explosive compositions

    Energy Technology Data Exchange (ETDEWEB)

    1971-04-01

    An explosive composition containing ammonium nitrate consists of (1) from 40 to 75 Pt. by wt of particulate ammonium nitrate, (2) from 20 to 35 Pt. by wt of a solution selected from the group consisting of aqueous magnesium nitrate, aqueous ammonium nitrate and aqueous ammoniacal ammonium nitrate; and (3) at least 2 Pt. by wt of a setting agent selected from the group consisting of alkaline earth metal oxides, zinc oxide, lead monoxide, calcined dolomitic limestone, anhydrous calcium sulfate, anhydrous magnesium sulfate, anhydrous sodium tetrapyrophosphate and anhydrous sodium thiosulfate. The setting agent is further characterized in setting the composition to a solid material which contains solvent used in the liquid phase. (Abstract only - original article not available from T.U.)

  9. Explosive composition

    Energy Technology Data Exchange (ETDEWEB)

    Slykhouse, T E

    1968-05-09

    An ammonium nitrate explosive composition is characterized in that it contains from 40 to 75 parts by wt of particulate ammonium nitrate, from 20 to 35 parts by wt of a solution selected from the group consisting of aqueous magnesium nitrate, aqueous ammonium nitrate, and aqueous ammoniacal ammonium nitrate. It also contains at least 2 parts by wt of a setting agent selected from the group consisting of alkaline earth metal oxides, zinc oxide, lead monoxide, calcined dolomitic limestone, substantially anhydrous calcium sulfate, substantially anhydrous magnesium sulfate, substantially anhydrous sodium tetrapyrophosphate and substantially anhydrous sodium thiosulfate. The setting agent is further characterized in that it sets the composition to a solid material which contains solvent used in the liquid phase. (12 claims)

  10. Slurry explosives

    Energy Technology Data Exchange (ETDEWEB)

    1973-08-23

    A slurry explosive is comprised of (1) a composition consisting of ammonium nitrate or a mixture of ammonium nitrate and an alkali metal nitrate; or an alkaline earth metal nitrate; or an alkali metal nitrate and an alkaline earth metal nitrate; at least one member selected from the group consisting of 2,4,6-trinitrotoluene, aluminum, smokeless powder and fuels; and water; (2) 0.1 to 2.0% of guar gum; (3) between 0% and 0.3% of a sodium, potassium, calcium or magnesium borate; and greater than 0% but not more than 20% of hexamethylene tetramine; and (4) 0.02 to 2.0% of antimony potassium tartarate, antimony trioxide, antimony trisulfide or a mixture of these antimony compounds, % by wt.

  11. The atmospheric chemistry general circulation model ECHAM5/MESSy1: consistent simulation of ozone from the surface to the mesosphere

    Directory of Open Access Journals (Sweden)

    P. Jöckel

    2006-01-01

    Full Text Available The new Modular Earth Submodel System (MESSy describes atmospheric chemistry and meteorological processes in a modular framework, following strict coding standards. It has been coupled to the ECHAM5 general circulation model, which has been slightly modified for this purpose. A 90-layer model setup up to 0.01 hPa was used at spectral T42 resolution to simulate the lower and middle atmosphere. With the high vertical resolution the model simulates the Quasi-Biennial Oscillation. The model meteorology has been tested to check the influence of the changes to ECHAM5 and the radiation interactions with the new representation of atmospheric composition. In the simulations presented here a Newtonian relaxation technique was applied in the tropospheric part of the domain to weakly nudge the model towards the analysed meteorology during the period 1998–2005. This allows an efficient and direct evaluation with satellite and in-situ data. It is shown that the tropospheric wave forcing of the stratosphere in the model suffices to reproduce major stratospheric warming events leading e.g. to the vortex split over Antarctica in 2002. Characteristic features such as dehydration and denitrification caused by the sedimentation of polar stratospheric cloud particles and ozone depletion during winter and spring are simulated well, although ozone loss in the lower polar stratosphere is slightly underestimated. The model realistically simulates stratosphere-troposphere exchange processes as indicated by comparisons with satellite and in situ measurements. The evaluation of tropospheric chemistry presented here focuses on the distributions of ozone, hydroxyl radicals, carbon monoxide and reactive nitrogen compounds. In spite of minor shortcomings, mostly related to the relatively coarse T42 resolution and the neglect of inter-annual changes in biomass burning emissions, the main characteristics of the trace gas distributions are generally reproduced well. The MESSy

  12. Illustration of the Alliances platform chemistry/transport coupling capacities through the simulation of a cement/clay interaction

    International Nuclear Information System (INIS)

    Dimier, A.; Michau, N.; Montarnal, Ph.; Corrihons, F.

    2003-01-01

    Safety studies in a subsurface environment and in an underground waste disposal necessitate numerical tools for reactive transport modelling. In these systems, hydrogeological and chemical processes are closely related and their interdependence must be analysed to study migration of species. We will illustrate here the capacities of the Alliances tool to simulate such a phenomenology by studying the evolution of a clay/cement interface over time. The goal being defined, the two main employed software to build up a multidimensional tool have been chosen, namely PhreeqC and Chess for chemistry. A common model has been developed whose aim is to allow models comparison while switching between the chemistry tools. For transport, Castem and Mt3d-99 have been introduced with the same philosophy of structure. It is worth noting that other tools could be introduced, the only requirement being to satisfy the specific data-model and building up the appropriate methods. Qualification cases have been built up to define the platform application field. It has been defined with one and two dimensional cases enabling a comparison with analytic solutions or an intercomparison with other reactive transport codes. To illustrate this in the chemistry coupling field, we focus on a clay cement interface with an ion exchange linked to the Ca-montmorillonite. This case has been defined at ANDRA to be used as a reference test case for chemistry coupling validation. Results show a good agreement between platform results and whose of PhreeqC with its own internal coupling. The clay/cement interface is reproduced with the same accuracy

  13. 78 FR 64246 - Commerce in Explosives; List of Explosives Materials

    Science.gov (United States)

    2013-10-28

    ..., including non-cap sensitive slurry and water gel explosives. Blasting caps. Blasting gelatin. Blasting.... Explosive conitrates. Explosive gelatins. Explosive liquids. Explosive mixtures containing oxygen-releasing... powder. [[Page 64247

  14. Comparison of Chain Conformation of Poly(vinyl alcohol) in Solutions and Melts from Quantum Chemistry Based Molecular Dynamics Simulations

    Science.gov (United States)

    Jaffe, Richard; Han, Jie; Matsuda, Tsunetoshi; Yoon, Do; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    Confirmations of 2,4-dihydroxypentane (DHP), a model molecule for poly(vinyl alcohol), have been studied by quantum chemistry (QC) calculations and molecular dynamics (MD) simulations. QC calculations at the 6-311G MP2 level show the meso tt conformer to be lowest in energy followed by the racemic tg, due to intramolecular hydrogen bond between the hydroxy groups. The Dreiding force field has been modified to reproduce the QC conformer energies for DHP. MD simulations using this force field have been carried out for DHP molecules in the gas phase, melt, and CHCl3 and water solutions. Extensive intramolecular hydrogen bonding is observed for the gas phase and CHCl3 solution, but not for the melt or aqueous solution, Such a condensed phase effect due to intermolecular interactions results in a drastic change in chain conformations, in agreement with experiments.

  15. Uncertainty estimation and ensemble forecast with a chemistry-transport model - Application to air-quality modeling and simulation

    International Nuclear Information System (INIS)

    Mallet, Vivien

    2005-01-01

    The thesis deals with the evaluation of a chemistry-transport model, not primarily with classical comparisons to observations, but through the estimation of its a priori uncertainties due to input data, model formulation and numerical approximations. These three uncertainty sources are studied respectively on the basis of Monte Carlos simulations, multi-models simulations and numerical schemes inter-comparisons. A high uncertainty is found, in output ozone concentrations. In order to overtake the limitations due to the uncertainty, a solution is ensemble forecast. Through combinations of several models (up to forty-eight models) on the basis of past observations, the forecast can be significantly improved. The achievement of this work has also led to develop the innovative modelling-system Polyphemus. (author) [fr

  16. Chemistry laboratory safety manual available

    Science.gov (United States)

    Elsbrock, R. G.

    1968-01-01

    Chemistry laboratory safety manual outlines safe practices for handling hazardous chemicals and chemistry laboratory equipment. Included are discussions of chemical hazards relating to fire, health, explosion, safety equipment and procedures for certain laboratory techniques and manipulations involving glassware, vacuum equipment, acids, bases, and volatile solvents.

  17. Supernova explosions

    CERN Document Server

    Branch, David

    2017-01-01

    Targeting advanced students of astronomy and physics, as well as astronomers and physicists contemplating research on supernovae or related fields, David Branch and J. Craig Wheeler offer a modern account of the nature, causes and consequences of supernovae, as well as of issues that remain to be resolved. Owing especially to (1) the appearance of supernova 1987A in the nearby Large Magellanic Cloud, (2) the spectacularly successful use of supernovae as distance indicators for cosmology, (3) the association of some supernovae with the enigmatic cosmic gamma-ray bursts, and (4) the discovery of a class of superluminous supernovae, the pace of supernova research has been increasing sharply. This monograph serves as a broad survey of modern supernova research and a guide to the current literature. The book’s emphasis is on the explosive phases of supernovae. Part 1 is devoted to a survey of the kinds of observations that inform us about supernovae, some basic interpreta tions of such data, and an overview of t...

  18. Characterization Of High Explosives Detonations Via Laser-Induced Plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Villa-Aleman, E. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2015-10-08

    One objective of the Department of Energy’s National Security Administration is to develop technologies that can help the United States government to detect foreign nuclear weapons development activities. The realm of high explosive (HE) experiments is one of the key areas to assess the nuclear ambitions of a country. SRNL has participated in the collection of particulates from HE experiments and characterized the material with the purpose to correlate particulate matter with HE. Since these field campaigns are expensive, on-demand simulated laboratory-scale explosion experiments are needed to further our knowledge of the chemistry and particle formation in the process. Our goal is to develop an experimental test bed in the laboratory to test measurement concepts and correlate particle formation processes with the observables from the detonation fireball. The final objective is to use this knowledge to tailor our experimental setups in future field campaigns. The test bed uses pulsed laser-induced plasmas to simulate micro-explosions, with the intent to study the temporal behavior of the fireball observed in field tests. During FY15, a plan was prepared and executed which assembled two laser ablation systems, procured materials for study, and tested a Step-Scan Fourier Transform Infrared Spectrometer (SS-FTIR). Designs for a shadowgraph system for shock wave analysis, design for a micro-particulate collector from ablated pulse were accomplished. A novel spectroscopic system was conceived and a prototype system built for acquisition of spectral/temporal characterization of a high speed event such as from a high explosive detonation. Experiments and analyses will continue into FY16.

  19. Reduction methods and uncertainty analysis: application to a Chemistry-Transport Model for modeling and simulation of impacts

    International Nuclear Information System (INIS)

    Boutahar, Jaouad

    2004-01-01

    In an integrated impact assessment, one has to test several scenarios of the model inputs or/and to identify the effects of model input uncertainties on the model outputs. In both cases, a large number of simulations of the model is necessary. That of course is not feasible with comprehensive Chemistry-Transport Model, due to the need for huge CPU times. Two approaches may be used in order to circumvent these difficulties: The first approach consists in reducing the computational cost of the original model by building a reduced model. Two reduction techniques are used: the first method, POD, is related to the statistical behaviour of the system and is based on a proper orthogonal decomposition of the solutions. The second method, is an efficient representation of the input/output behaviour through look-up tables. It describes the output model as an expansion of finite hierarchical correlated function in terms of the input variables. The second approach is based on reducing the number of models runs required by the standard Monte Carlo methods. It characterizes the probabilistic response of the uncertain model output as an expansion of orthogonal polynomials according to model inputs uncertainties. Then the classical Monte Carlo simulation can easily be used to compute the probability density of the uncertain output. Another key point in an integrated impact assessment is to develop strategies for the reduction of emissions by computing Source/Receptor matrices for several years of simulations. We proposed here an efficient method to calculate these matrices by using the adjoint model and in particular by defining the 'representative chemical day'. All of these methods are applied to POLAIR3D, a Chemistry-Transport model developed in this thesis. (author) [fr

  20. A method for the direct numerical simulation of hypersonic boundary-layer instability with finite-rate chemistry

    International Nuclear Information System (INIS)

    Marxen, Olaf; Magin, Thierry E.; Shaqfeh, Eric S.G.; Iaccarino, Gianluca

    2013-01-01

    A new numerical method is presented here that allows to consider chemically reacting gases during the direct numerical simulation of a hypersonic fluid flow. The method comprises the direct coupling of a solver for the fluid mechanical model and a library providing the physio-chemical model. The numerical method for the fluid mechanical model integrates the compressible Navier–Stokes equations using an explicit time advancement scheme and high-order finite differences. This Navier–Stokes code can be applied to the investigation of laminar-turbulent transition and boundary-layer instability. The numerical method for the physio-chemical model provides thermodynamic and transport properties for different gases as well as chemical production rates, while here we exclusively consider a five species air mixture. The new method is verified for a number of test cases at Mach 10, including the one-dimensional high-temperature flow downstream of a normal shock, a hypersonic chemical reacting boundary layer in local thermodynamic equilibrium and a hypersonic reacting boundary layer with finite-rate chemistry. We are able to confirm that the diffusion flux plays an important role for a high-temperature boundary layer in local thermodynamic equilibrium. Moreover, we demonstrate that the flow for a case previously considered as a benchmark for the investigation of non-equilibrium chemistry can be regarded as frozen. Finally, the new method is applied to investigate the effect of finite-rate chemistry on boundary layer instability by considering the downstream evolution of a small-amplitude wave and comparing results with those obtained for a frozen gas as well as a gas in local thermodynamic equilibrium

  1. Explosions in Landau Vlasov dynamics

    International Nuclear Information System (INIS)

    Suraud, E.; Cussol, D.; Gregoire, C.; Boilley, D.; Pi, M.; Schuck, P.; Remaud, B.; Sebille, F.

    1988-01-01

    A microscopic study of the quasi-fusion/explosion transition is presented in the framework of Landau-Vlasov simulations of intermediate energy heavy-ion collisions (bombarding energies between 10 and 100 MeV/A). A detailed analysis in terms of the Equation of State of the system is performed. In agreement with schematic models we find that the composite nuclear system formed in the collision does explode when it stays long enough in the mechanically unstable region (spinodal region). Quantitative estimates of the explosion threshold are given for central symmetric reactions (Ca+Ca and Ar+Ti). The effect of the nuclear matter compressibility modulus is discussed

  2. A compact skeletal mechanism for n -dodecane with optimized semi-global low-temperature chemistry for diesel engine simulations

    Energy Technology Data Exchange (ETDEWEB)

    Yao, Tong; Pei, Yuanjiang; Zhong, Bei-Jing; Som, Sibendu; Lu, Tianfeng; Luo, Kai Hong

    2017-03-01

    A skeletal mechanism with 54 species and 269 reactions was developed to predict pyrolysis and oxidation of n-dodecane as a diesel fuel surrogate involving both high-temperature (high-T) and low-temperature (low-T) conditions. The skeletal mechanism was developed from a semi-detailed mechanism developed at the University of Southern California (USC). Species and reactions for high-T pyrolysis and oxidation of C5-C12 were reduced by using reaction flow analysis (RFA), isomer lumping, and then merged into a skeletal C0-C4 core to form a high-T sub-mechanism. Species and lumped semi-global reactions for low-T chemistry were then added to the high-T sub-mechanism and a 54-species skeletal mechanism is obtained. The rate parameters of the low-T reactions were tuned against a detailed mechanism by the Lawrence Livermore National Laboratory (LLNL), as well as the Spray A flame experimental data, to improve the prediction of ignition delay at low-T conditions, while the high-T chemistry remained unchanged. The skeletal mechanism was validated for auto-ignition, perfectly stirred reactors (PSR), flow reactors and laminar premixed flames over a wide range of flame conditions. The skeletal mechanism was then employed to simulate three-dimensional turbulent spray flames at compression ignition engine conditions and validated against experimental data from the Engine Combustion Network (ECN).

  3. Chemistry Notes

    Science.gov (United States)

    School Science Review, 1972

    1972-01-01

    Short articles on the kinetics of the hydrogen peroxide-iodide ion reaction, simulation of fluidization catalysis, the use of Newman projection diagrams to represent steric relationships in organic chemistry, the use of synthetic substrates for proteolytic enzyme reactions, and two simple clock reactions"--hydrolysis of halogenoalkanes and…

  4. LWR severe accident simulation: Iodine behaviour in FPT2 experiment and advances on containment iodine chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Girault, N., E-mail: nathalie.girault@irsn.fr [Institut de Radioprotection et de Surete Nucleaire (IRSN), BP3 - 13115 St.-Paul-lez-Durance (France); Bosland, L. [Institut de Radioprotection et de Surete Nucleaire (IRSN), BP3 - 13115 St.-Paul-lez-Durance (France); Dickinson, S. [National Nuclear Laboratory, Harwell, Oxon OX11 0QT (United Kingdom); Funke, F. [AREVA NP Gmbh, PO Box 1109, 91001 Erlangen (Germany); Guentay, S. [Paul Scherrer Institut, 5232 Villigen PSI (Switzerland); Herranz, L.E. [Centro des Investigaciones Energeticas, MedioAmbiantales y Tecnologicas, av. Complutense 2, 28040 Madrid (Spain); Powers, D. [Sandia National Laboratories, New Mexico, PO Box 5800, Albuquerque, NM 87185 (United States)

    2012-02-15

    Highlights: Black-Right-Pointing-Pointer Short term gaseous iodine fraction can be produced either in primary circuit or on containment condensing surfaces. Black-Right-Pointing-Pointer Gaseous radiolytic reactions convert volatile iodine into non-volatile iodine oxide particulates. Black-Right-Pointing-Pointer Alkaline and evaporating sump decrease the iodine volatility in containment. Black-Right-Pointing-Pointer Release of volatile iodine from containment surfaces explained the long term stationary residual gaseous iodine concentration. - Abstract: The Phebus Fission Product (FP) Program studies key phenomena of severe accidents in water-cooled nuclear reactors. In the framework of the Phebus program, five in-pile experiments have been performed that cover fuel rod degradation and behaviour of fission products released via the coolant circuit into the containment vessel. The focus of this paper is on iodine behaviour during the Phebus FPT2 test. FPT2 used a 33 GWd/t uranium dioxide fuel enriched to 4.5%, re-irradiated in situ for 7 days to a burn-up of 130 MWd/t. This test was performed to study the impact of steam-poor conditions and boric acid on the fission product chemistry. For the containment vessel, more specifically, the objective was to study iodine chemistry in an alkaline sump under evaporating conditions. The iodine results of the Phebus FPT2 test confirmed many of the essential features of iodine behaviour in the containment vessel provided by the first two Phebus tests, FPT0 and FPT1. These are the existence of an early gaseous iodine fraction, the persistence of low gaseous iodine concentrations and the importance of the sump in suppressing the iodine partitioning from sump to atmosphere. The main new insights provided by the Phebus FPT2 test were the iodine desorption from stainless steel walls deposits and the role of the evaporating sump in further iodine depletion in the containment atmosphere. The current paper presents an interpretation of

  5. Understanding vented gas explosions

    Energy Technology Data Exchange (ETDEWEB)

    Lautkaski, R. [VTT Energy, Espoo (Finland). Energy Systems

    1997-12-31

    The report is an introduction to vented gas explosions for nonspecialists, particularly designers of plants for flammable gases and liquids. The phenomena leading to pressure generation in vented gas explosions in empty and congested rooms are reviewed. The four peak model of vented gas explosions is presented with simple methods to predict the values of the individual peaks. Experimental data on the external explosion of dust and gas explosions is discussed. The empirical equation relating the internal and external peak pressures in vented dust explosions is shown to be valid for gas explosion tests in 30 m{sup 3} and 550 m{sup 3} chambers. However, the difficulty of predicting the internal peak pressure in large chambers remains. Methods of explosion relief panel design and principles of vent and equipment layout to reduce explosion overpressures are reviewed. (orig.) 65 refs.

  6. Understanding vented gas explosions

    Energy Technology Data Exchange (ETDEWEB)

    Lautkaski, R [VTT Energy, Espoo (Finland). Energy Systems

    1998-12-31

    The report is an introduction to vented gas explosions for nonspecialists, particularly designers of plants for flammable gases and liquids. The phenomena leading to pressure generation in vented gas explosions in empty and congested rooms are reviewed. The four peak model of vented gas explosions is presented with simple methods to predict the values of the individual peaks. Experimental data on the external explosion of dust and gas explosions is discussed. The empirical equation relating the internal and external peak pressures in vented dust explosions is shown to be valid for gas explosion tests in 30 m{sup 3} and 550 m{sup 3} chambers. However, the difficulty of predicting the internal peak pressure in large chambers remains. Methods of explosion relief panel design and principles of vent and equipment layout to reduce explosion overpressures are reviewed. (orig.) 65 refs.

  7. Seismic coupling of nuclear explosions

    International Nuclear Information System (INIS)

    Larson, D.B.

    1989-01-01

    The new Giant Magnet Experimental Facility employing digital recording of explosion induced motion has been constructed and successfully tested. Particle velocity and piezoresistance gage responses can be measured simultaneously thus providing the capability for determining the multi-component stress-strain history in the test material. This capability provides the information necessary for validation of computer models used in simulation of nuclear underground testing, chemical explosion testing, dynamic structural response, earth penetration response, and etc. This report discusses fully coupled and cavity decoupled explosions of the same energy (0.622 kJ) were carried out as experiments to study wave propagation and attenuation in polymethylmethacrylate (PMMA). These experiments produced particle velocity time histories at strains from 2 x 10 -3 to as low as 5.8 x 10 -6 . Other experiments in PMMA, reported recently by Stout and Larson 8 provide additional particle velocity data to strains of 10 -1

  8. Molecular simulation of receptors of physiologically active compounds for purposes of medical chemistry

    Science.gov (United States)

    Baskin, Igor I.; Palyulin, Vladimir A.; Zefirov, Nikolai S.

    2009-06-01

    The general strategy of the molecular simulation of biological receptors and their interaction with ligands is considered. The procedures for construction of 3D protein models, molecular docking, evaluation of model quality, determination of the free energy of protein binding with ligands are discussed. The methods of molecular design of new medicaments based on molecular models of biological targets: virtual screening and de novo design, are presented. Examples of the above-listed approaches for the simulation of a number of pharmacologically significant receptors, analysis of receptor-ligand interactions and design of new biologically active organic compounds are given.

  9. Molecular simulation of receptors of physiologically active compounds for purposes of medical chemistry

    International Nuclear Information System (INIS)

    Baskin, Igor I; Palyulin, Vladimir A; Zefirov, Nikolai S

    2009-01-01

    The general strategy of the molecular simulation of biological receptors and their interaction with ligands is considered. The procedures for construction of 3D protein models, molecular docking, evaluation of model quality, determination of the free energy of protein binding with ligands are discussed. The methods of molecular design of new medicaments based on molecular models of biological targets: virtual screening and de novo design, are presented. Examples of the above-listed approaches for the simulation of a number of pharmacologically significant receptors, analysis of receptor-ligand interactions and design of new biologically active organic compounds are given.

  10. Molecular simulation of receptors of physiologically active compounds for purposes of medical chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Baskin, Igor I; Palyulin, Vladimir A; Zefirov, Nikolai S [Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow (Russian Federation)

    2009-06-30

    The general strategy of the molecular simulation of biological receptors and their interaction with ligands is considered. The procedures for construction of 3D protein models, molecular docking, evaluation of model quality, determination of the free energy of protein binding with ligands are discussed. The methods of molecular design of new medicaments based on molecular models of biological targets: virtual screening and de novo design, are presented. Examples of the above-listed approaches for the simulation of a number of pharmacologically significant receptors, analysis of receptor-ligand interactions and design of new biologically active organic compounds are given.

  11. Terascale High-Fidelity Simulations of Turbulent Combustion with Detailed Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Hong G. Im; Arnaud Trouve; Christopher J. Rutland; Jacqueline H. Chen

    2009-02-02

    The TSTC project is a multi-university collaborative effort to develop a high-fidelity turbulent reacting flow simulation capability utilizing terascale, massively parallel computer technology. The main paradigm of our approach is direct numerical simulation (DNS) featuring highest temporal and spatial accuracy, allowing quantitative observations of the fine-scale physics found in turbulent reacting flows as well as providing a useful tool for development of sub-models needed in device-level simulations. The code named S3D, developed and shared with Chen and coworkers at Sandia National Laboratories, has been enhanced with new numerical algorithms and physical models to provide predictive capabilities for spray dynamics, combustion, and pollutant formation processes in turbulent combustion. Major accomplishments include improved characteristic boundary conditions, fundamental studies of auto-ignition in turbulent stratified reactant mixtures, flame-wall interaction, and turbulent flame extinction by water spray. The overarching scientific issue in our recent investigations is to characterize criticality phenomena (ignition/extinction) in turbulent combustion, thereby developing unified criteria to identify ignition and extinction conditions. The computational development under TSTC has enabled the recent large-scale 3D turbulent combustion simulations conducted at Sandia National Laboratories.

  12. Terascale High-Fidelity Simulations of Turbulent Combustion with Detailed Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Im, Hong G [University of Michigan; Trouve, Arnaud [University of Maryland; Rutland, Christopher J [University of Wisconsin; Chen, Jacqueline H [Sandia National Laboratories

    2012-08-13

    The TSTC project is a multi-university collaborative effort to develop a high-fidelity turbulent reacting flow simulation capability utilizing terascale, massively parallel computer technology. The main paradigm of our approach is direct numerical simulation (DNS) featuring highest temporal and spatial accuracy, allowing quantitative observations of the fine-scale physics found in turbulent reacting flows as well as providing a useful tool for development of sub-models needed in device-level simulations. The code named S3D, developed and shared with Chen and coworkers at Sandia National Laboratories, has been enhanced with new numerical algorithms and physical models to provide predictive capabilities for spray dynamics, combustion, and pollutant formation processes in turbulent combustion. Major accomplishments include improved characteristic boundary conditions, fundamental studies of auto-ignition in turbulent stratified reactant mixtures, flame-wall interaction, and turbulent flame extinction by water spray. The overarching scientific issue in our recent investigations is to characterize criticality phenomena (ignition/extinction) in turbulent combustion, thereby developing unified criteria to identify ignition and extinction conditions. The computational development under TSTC has enabled the recent large-scale 3D turbulent combustion simulations conducted at Sandia National Laboratories.

  13. Subgrid scale modeling in large-Eddy simulation of turbulent combustion using premixed fdlamelet chemistry

    NARCIS (Netherlands)

    Vreman, A.W.; Oijen, van J.A.; Goey, de L.P.H.; Bastiaans, R.J.M.

    2009-01-01

    Large-eddy simulation (LES) of turbulent combustion with premixed flamelets is investigated in this paper. The approach solves the filtered Navier-Stokes equations supplemented with two transport equations, one for the mixture fraction and another for a progress variable. The LES premixed flamelet

  14. Products of Ozone-Initiated Chemistry in a Simulated Aircraft Environment

    DEFF Research Database (Denmark)

    Wisthaler, Armin; Tamás, Gyöngyi; Wyon, David P.

    2005-01-01

    We used proton-transfer-reaction mass spectrometry (PTR-MS) to examine the products formed when ozone reacted with the materials in a simulated aircraft cabin, including a loaded high-efficiency particulate air (HEPA) filter in the return air system. Four conditions were examined: cabin (baseline...

  15. NOBLE METAL CHEMISTRY AND HYDROGEN GENERATION DURING SIMULATED DWPF MELTER FEED PREPARATION

    Energy Technology Data Exchange (ETDEWEB)

    Koopman, D

    2008-06-25

    Simulations of the Defense Waste Processing Facility (DWPF) Chemical Processing Cell vessels were performed with the primary purpose of producing melter feeds for the beaded frit program plus obtaining samples of simulated slurries containing high concentrations of noble metals for off-site analytical studies for the hydrogen program. Eight pairs of 22-L simulations were performed of the Sludge Receipt and Adjustment Tank (SRAT) and Slurry Mix Evaporator (SME) cycles. These sixteen simulations did not contain mercury. Six pairs were trimmed with a single noble metal (Ag, Pd, Rh, or Ru). One pair had all four noble metals, and one pair had no noble metals. One supporting 4-L simulation was completed with Ru and Hg. Several other 4-L supporting tests with mercury have not yet been performed. This report covers the calculations performed on SRNL analytical and process data related to the noble metals and hydrogen generation. It was originally envisioned as a supporting document for the off-site analytical studies. Significant new findings were made, and many previous hypotheses and findings were given additional support as summarized below. The timing of hydrogen generation events was reproduced very well within each of the eight pairs of runs, e.g. the onset of hydrogen, peak in hydrogen, etc. occurred at nearly identical times. Peak generation rates and total SRAT masses of CO{sub 2} and oxides of nitrogen were reproduced well. Comparable measures for hydrogen were reproduced with more variability, but still reasonably well. The extent of the reproducibility of the results validates the conclusions that were drawn from the data.

  16. Localized chemistry of 99Tc in simulated low activity waste glass

    Science.gov (United States)

    Weaver, Jamie L.

    A priority of the United States Department of Energy (DOE) is to dispose of the nuclear waste accumulated in the underground tanks at the Hanford Nuclear Reservation in Richland, WA. Incorporation and stabilization of technetium (99Tc) from these tanks into vitrified waste forms is a concern to the waste glass community and DOE due to 99Tc's long half-life ( 2.13˙105 y), and its high mobility in the subsurface environment under oxidizing conditions. Working in collaboration with researchers at Pacific Northwest National Laboratory (PNNL) and other national laboratories, plans were formulated to obtain first-of-a-kind chemical structure determination of poorly understood and environmentally relevant technetium compounds that relate to the chemistry of the Tc in nuclear waste glasses. Knowledge of the structure and spectral signature of these compounds aid in refining the understanding of 99Tc incorporation into and release from oxide based waste glass. In this research a first-of-its kind mechanism for the behavior of 99Tc during vitrification is presented, and the structural role of Tc(VII) and (IV) in borosilicate waste glasses is readdressed.

  17. Simulating the long-term chemistry of an upland UK catchment: Major solutes and acidification

    Energy Technology Data Exchange (ETDEWEB)

    Tipping, E. [Centre for Ecology and Hydrology (Lancaster), Library Avenue, Bailrigg, Lancaster LA1 4AP (United Kingdom)]. E-mail: et@ceh.ac.uk; Lawlor, A.J. [Centre for Ecology and Hydrology (Lancaster), Library Avenue, Bailrigg, Lancaster LA1 4AP (United Kingdom); Lofts, S. [Centre for Ecology and Hydrology (Lancaster), Library Avenue, Bailrigg, Lancaster LA1 4AP (United Kingdom)

    2006-05-15

    CHUM-AM was used to investigate changes in soil and water chemical variables in four moorland sub-catchments in Cumbria UK, to which non-marine S deposition has declined by 65% since the 1970s. The principal processes represented in the model comprise N and S uptake and release, water movements, the binding of cations by soil organic matter, chemical interactions in solution, and chemical weathering. CHUM-AM reproduced reasonably well the current soil pH and pools of N and S, and changes in streamwater chemistry over the period 1970-2000, notably decreases in the concentrations of alkaline earth cations and sulphate, and increases in pH. The model also predicts streamwater pH-Al relationships in agreement with observations. Predictive calculations suggest that constant atmospheric deposition of N at present rates will lead to N saturation and re-acidification, whereas a 50% reduction in N would stabilise soil and streamwater pH at about the present levels. - CHUM-AM accounts for recovery from acidification due to sulphur deposition, but predicts re-acidification if nitrogen deposition is not reduced.

  18. Numerical simulation for regional ozone concentrations: A case study by weather research and forecasting/chemistry (WRF/Chem) model

    Energy Technology Data Exchange (ETDEWEB)

    Habib Al Razi, Khandakar Md; Hiroshi, Moritomi [Environmental and Renewable Energy System, Graduate School of Engineering, Gifu University, 1-1 Yanagido, Gifu City, 501-1193 (Japan)

    2013-07-01

    The objective of this research is to better understand and predict the atmospheric concentration distribution of ozone and its precursor (in particular, within the Planetary Boundary Layer (Within 110 km to 12 km) over Kasaki City and the Greater Tokyo Area using fully coupled online WRF/Chem (Weather Research and Forecasting/Chemistry) model. In this research, a serious and continuous high ozone episode in the Greater Tokyo Area (GTA) during the summer of 14–18 August 2010 was investigated using the observation data. We analyzed the ozone and other trace gas concentrations, as well as the corresponding weather conditions in this high ozone episode by WRF/Chem model. The simulation results revealed that the analyzed episode was mainly caused by the impact of accumulation of pollution rich in ozone over the Greater Tokyo Area. WRF/Chem has shown relatively good performance in modeling of this continuous high ozone episode, the simulated and the observed concentrations of ozone, NOx and NO2 are basically in agreement at Kawasaki City, with best correlation coefficients of 0.87, 0.70 and 0.72 respectively. Moreover, the simulations of WRF/Chem with WRF preprocessing software (WPS) show a better agreement with meteorological observations such as surface winds and temperature profiles in the ground level of this area. As a result the surface ozone simulation performances have been enhanced in terms of the peak ozone and spatial patterns, whereas WRF/Chem has been succeeded to generate meteorological fields as well as ozone, NOx, NO2 and NO.

  19. Effects of ozone chemistry and outside air supply on passenger self-evalua-tion of symptoms during 4-hour exposures in a simulated aircraft cabin

    DEFF Research Database (Denmark)

    Strøm-Tejsen, Peter; Tamás, Gyöngyi; Myśków, Danuta

    2006-01-01

    Experiments were carried out in a simulated 21-seat section of an aircraft cabin, installed in a climate chamber, to determine the extent to which cabin air quality and passenger symptoms are affected by ozone chemistry. A total of 30 subjects were exposed to four conditions: two rates of outside...

  20. The defect chemistry of UO2 ± x from atomistic simulations

    Science.gov (United States)

    Cooper, M. W. D.; Murphy, S. T.; Andersson, D. A.

    2018-06-01

    Control of the defect chemistry in UO2 ± x is important for manipulating nuclear fuel properties and fuel performance. For example, the uranium vacancy concentration is critical for fission gas release and sintering, while all oxygen and uranium defects are known to strongly influence thermal conductivity. Here the point defect concentrations in thermal equilibrium are predicted using defect energies from density functional theory (DFT) and vibrational entropies calculated using empirical potentials. Electrons and holes have been treated in a similar fashion to other charged defects allowing for structural relaxation around the localized electronic defects. Predictions are made for the defect concentrations and non-stoichiometry of UO2 ± x as a function of oxygen partial pressure and temperature. If vibrational entropy is omitted, oxygen interstitials are predicted to be the dominant mechanism of excess oxygen accommodation over only a small temperature range (1265 K-1350 K), in contrast to experimental observation. Conversely, if vibrational entropy is included oxygen interstitials dominate from 1165 K to 1680 K (Busker potential) or from 1275 K to 1630 K (CRG potential). Below these temperature ranges, excess oxygen is predicted to be accommodated by uranium vacancies, while above them the system is hypo-stoichiometric with oxygen deficiency accommodated by oxygen vacancies. Our results are discussed in the context of oxygen clustering, formation of U4O9, and issues for fuel behavior. In particular, the variation of the uranium vacancy concentrations as a function of temperature and oxygen partial pressure will underpin future studies into fission gas diffusivity and broaden the understanding of UO2 ± x sintering.

  1. Effect of backbone chemistry on hybridization thermodynamics of oligonucleic acids: a coarse-grained molecular dynamics simulation study.

    Science.gov (United States)

    Ghobadi, Ahmadreza F; Jayaraman, Arthi

    2016-02-28

    In this paper we study how varying oligonucleic acid backbone chemistry affects the hybridization/melting thermodynamics of oligonucleic acids. We first describe the coarse-grained (CG) model with tunable parameters that we developed to enable the study of both naturally occurring oligonucleic acids, such as DNA, and their chemically-modified analogues, such as peptide nucleic acids (PNAs) and locked nucleic acids (LNAs). The DNA melting curves obtained using such a CG model and molecular dynamics simulations in an implicit solvent and with explicit ions match with the melting curves obtained using the empirical nearest-neighbor models. We use these CG simulations to then elucidate the effect of backbone flexibility, charge, and nucleobase spacing along the backbone on the melting curves, potential energy and conformational entropy change upon hybridization and base-pair hydrogen bond residence time. We find that increasing backbone flexibility decreases duplex thermal stability and melting temperature mainly due to increased conformational entropy loss upon hybridization. Removing charges from the backbone enhances duplex thermal stability due to the elimination of electrostatic repulsion and as a result a larger energetic gain upon hybridization. Lastly, increasing nucleobase spacing decreases duplex thermal stability due to decreasing stacking interactions that are important for duplex stability.

  2. EVENT, Explosive Transients in Flow Networks

    International Nuclear Information System (INIS)

    Andrae, R.W.; Tang, P.K.; Bolstad, J.W.; Gregory, W.S.

    1985-01-01

    1 - Description of problem or function: A major concern of the chemical, nuclear, and mining industries is the occurrence of an explosion in one part of a facility and subsequent transmission of explosive effects through the ventilation system. An explosive event can cause performance degradation of the ventilation system or even structural failures. A more serious consequence is the release of hazardous materials to the environment if vital protective devices such as air filters, are damaged. EVENT was developed to investigate the effects of explosive transients through fluid-flow networks. Using the principles of fluid mechanics and thermodynamics, governing equations for the conservation of mass, energy, and momentum are formulated. These equations are applied to the complete network subdivided into two general components: nodes and branches. The nodes represent boundaries and internal junctions where the conservation of mass and energy applies. The branches can be ducts, valves, blowers, or filters. Since in EVENT the effect of the explosion, not the characteristics of the explosion itself, is of interest, the transient is simulated in the simplest possible way. A rapid addition of mass and energy to the system at certain locations is used. This representation is adequate for all of the network except the region where the explosion actually occurs. EVENT84 is a modification of EVENT which includes a new explosion chamber model subroutine based on the NOL BLAST program developed at the Naval Ordnance Laboratory, Silver Spring, Maryland. This subroutine calculates the confined explosion near-field parameters and supplies the time functions of energy and mass injection. Solid-phase or TNT-equivalent explosions (which simulate 'point source' explosions in nuclear facilities) as well as explosions in gas-air mixtures can be simulated. The four types of explosions EVENT84 simulates are TNT, hydrogen in air, acetylene in air, and tributyl phosphate (TBP or 'red oil

  3. Development and application of a chemistry mechanism for mesoscale simulations of the troposphere and lower stratosphere

    Energy Technology Data Exchange (ETDEWEB)

    Lippert, E.; Hendricks, J.; Petry, H. [Cologne Univ. (Germany). Inst. for Geophysics and Meteorology

    1997-12-31

    A new chemical mechanism is applied for mesoscale simulations of the impact of aircraft exhausts on the atmospheric composition. The temporal and spatial variation of the tropopause height is associated with a change of the trace gas composition in these heights. Box and three dimensional mesoscale model studies show that the conversion of aircraft exhausts depends strongly on the cruise heights as well as on the location of release in relation to the tropopause. The impact of aircraft emissions on ozone is strongly dependent on the individual meteorological situation. A rising of the tropopause height within a few days results in a strong increase of ozone caused by aircraft emissions. (author) 12 refs.

  4. Development and application of a chemistry mechanism for mesoscale simulations of the troposphere and lower stratosphere

    Energy Technology Data Exchange (ETDEWEB)

    Lippert, E; Hendricks, J; Petry, H [Cologne Univ. (Germany). Inst. for Geophysics and Meteorology

    1998-12-31

    A new chemical mechanism is applied for mesoscale simulations of the impact of aircraft exhausts on the atmospheric composition. The temporal and spatial variation of the tropopause height is associated with a change of the trace gas composition in these heights. Box and three dimensional mesoscale model studies show that the conversion of aircraft exhausts depends strongly on the cruise heights as well as on the location of release in relation to the tropopause. The impact of aircraft emissions on ozone is strongly dependent on the individual meteorological situation. A rising of the tropopause height within a few days results in a strong increase of ozone caused by aircraft emissions. (author) 12 refs.

  5. Performance properties of commercial explosives

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, J.N.; Mader, C.L.; Goldstein, S.

    1983-01-01

    The aquarium test is a proven means of obtaining nonidial performance property data for commercial blasting agents. Optical data on the detonation velocity, shock wave in water, and expansion rate of the pipe enclosing the detonation products (in combination with the equilibrium thermodynamic chemistry code BKW) give the C-J state and degree of chemical reaction at the detonation front, as well as information on additional chemical reaction that occurs as the detonation products expand. Specific explosive systems that are studied are ammonium nitrate-fuel oil mixture (ANFO), aluminized ANFO, flaked trinitrotoluene (TNT), and several other commercial products in 10-cm diam and 20-cm-diam pipes of Plexiglas and clay. Experimental shock-pressure data are obtained with lithium niobate transducers placed in the water surrounding the explosive charge. These data show that the addition of approx.100-..mu..m aluminum particles to ANFO significantly increases the initial peak shock pressure delivered to the surrounding medium. Peak shock pressures in the water, calculated from the shock-wave orientation, are also useful in comparing performance properties of various commercial explosives. 20 references, 17 figures, 2 tables.

  6. Pore solution chemistry of simulated low-level liquid waste incorporated in cement grouts

    International Nuclear Information System (INIS)

    Kruger, A.A.

    1995-12-01

    Expressed pore solutions from simulated low level liquid waste cement grouts cured at room temperature, 50 degree C and 90 degree C for various duration were analyzed by standard chemical methods and ion chromatography. The solid portions of the grouts were formulated with portland cement, fly ash, slag, and attapulgite clay in the ratios of 3:3:3:1. Two different solutions simulating off-gas condensates expected from vitrification of Hanford low level tank wastes were made. One is highly alkaline and contains the species Na + , P0 4 3- , N0 2 - , NO 3 - and OH - . The other is carbonated and contains the species, Na + , PO 4 3- , NO 2 - , NO 3 - , and CO 3 2- . In both cases phosphate rapidly disappeared from the pore solution, leaving behind sodium in the form of hydroxide. The carbonates were also removed from the pore solution to form calcium carbonate and possibly calcium monocarboaluminate. These reactions resulted in the increase of hydroxide ion concentration in the early period. Subsequently there was a significant reduction OH - and Na + ion concentrations. In contrast high concentration of N0 2 - and N0 3 - were retained in the pore solution indefinitely

  7. Simulation of lean NOx trap performance with microkinetic chemistry and without mass transfer.

    Energy Technology Data Exchange (ETDEWEB)

    Larson, Rich; Daw, C. Stuart (Oak Ridge National Laboratory, Knoxville, TN); Pihl, Josh A. (Oak Ridge National Laboratory, Knoxville, TN); Chakravarthy, V. Kalyana (Oak Ridge National Laboratory, Knoxville, TN)

    2011-08-01

    A microkinetic chemical reaction mechanism capable of describing both the storage and regeneration processes in a fully formulated lean NO{sub x} trap (LNT) is presented. The mechanism includes steps occurring on the precious metal, barium oxide (NO{sub x} storage), and cerium oxide (oxygen storage) sites of the catalyst. The complete reaction set is used in conjunction with a transient plug flow reactor code to simulate not only conventional storage/regeneration cycles with a CO/H{sub 2} reductant, but also steady flow temperature sweep experiments that were previously analyzed with just a precious metal mechanism and a steady state code. The results show that NO{sub x} storage is not negligible during some of the temperature ramps, necessitating a re-evaluation of the precious metal kinetic parameters. The parameters for the entire mechanism are inferred by finding the best overall fit to the complete set of experiments. Rigorous thermodynamic consistency is enforced for parallel reaction pathways and with respect to known data for all of the gas phase species involved. It is found that, with a few minor exceptions, all of the basic experimental observations can be reproduced with these purely kinetic simulations, i.e., without including mass-transfer limitations. In addition to accounting for normal cycling behavior, the final mechanism should provide a starting point for the description of further LNT phenomena such as desulfation and the role of alternative reductants.

  8. Simulating the long-term chemistry of an upland UK catchment: Heavy metals

    Energy Technology Data Exchange (ETDEWEB)

    Tipping, E. [Centre for Ecology and Hydrology (Lancaster), Library Avenue, Bailrigg, Lancaster LA1 4AP (United Kingdom)]. E-mail: et@ceh.ac.uk; Lawlor, A.J. [Centre for Ecology and Hydrology (Lancaster), Library Avenue, Bailrigg, Lancaster LA1 4AP (United Kingdom); Lofts, S. [Centre for Ecology and Hydrology (Lancaster), Library Avenue, Bailrigg, Lancaster LA1 4AP (United Kingdom); Shotbolt, L. [Environment Department, University of York, Heslington, York YO10 5DD (United Kingdom)

    2006-05-15

    CHUM-AM was used to investigate the behaviours of atmospherically-deposited heavy metals (Ni, Cu, Zn, Cd and Pb) in three moorland sub-catchments in Cumbria UK. The principal processes controlling cationic metals are competitive partitioning to soil organic matter, chemical interactions in solution, and chemical weathering. Metal deposition histories were generated by combining measured data for the last 30 years with local lake sediment records. For Ni, Cu, Zn and Cd, default parameters for the interactions with organic matter provided reasonable agreement between simulated and observed present-day soil metal pools and average streamwater concentrations. However, for Pb, the soil binding affinity in the model had to be increased to match the observations. Simulations suggest that weakly-sorbing metals (Ni, Zn, Cd) will respond on timescales of decades to centuries to changes in metal inputs or acidification status. More strongly-sorbing metals (Cu, Pb) will respond over centuries to millennia. - Catchment turnover times for the strongly-retained metals Cu and Pb are of the order of centuries, whereas those for the more mobile Ni, Zn and Cd are appreciably shorter.

  9. Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations

    Energy Technology Data Exchange (ETDEWEB)

    Bylaska, Eric J., E-mail: Eric.Bylaska@pnnl.gov [Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352 (United States); Weare, Jonathan Q., E-mail: weare@uchicago.edu [Department of Mathematics, University of Chicago, Chicago, Illinois 60637 (United States); Weare, John H., E-mail: jweare@ucsd.edu [Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093 (United States)

    2013-08-21

    to 14.3. The parallel in time algorithms can be implemented in a distributed computing environment using very slow transmission control protocol/Internet protocol networks. Scripts written in Python that make calls to a precompiled quantum chemistry package (NWChem) are demonstrated to provide an actual speedup of 8.2 for a 2.5 ps AIMD simulation of HCl + 4H{sub 2}O at the MP2/6-31G* level. Implemented in this way these algorithms can be used for long time high-level AIMD simulations at a modest cost using machines connected by very slow networks such as WiFi, or in different time zones connected by the Internet. The algorithms can also be used with programs that are already parallel. Using these algorithms, we are able to reduce the cost of a MP2/6-311++G(2d,2p) simulation that had reached its maximum possible speedup in the parallelization of the electronic structure calculation from 32 s/time step to 6.9 s/time step.

  10. Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations.

    Science.gov (United States)

    Bylaska, Eric J; Weare, Jonathan Q; Weare, John H

    2013-08-21

    distributed computing environment using very slow transmission control protocol/Internet protocol networks. Scripts written in Python that make calls to a precompiled quantum chemistry package (NWChem) are demonstrated to provide an actual speedup of 8.2 for a 2.5 ps AIMD simulation of HCl + 4H2O at the MP2/6-31G* level. Implemented in this way these algorithms can be used for long time high-level AIMD simulations at a modest cost using machines connected by very slow networks such as WiFi, or in different time zones connected by the Internet. The algorithms can also be used with programs that are already parallel. Using these algorithms, we are able to reduce the cost of a MP2/6-311++G(2d,2p) simulation that had reached its maximum possible speedup in the parallelization of the electronic structure calculation from 32 s/time step to 6.9 s/time step.

  11. Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations

    International Nuclear Information System (INIS)

    Bylaska, Eric J.; Weare, Jonathan Q.; Weare, John H.

    2013-01-01

    distributed computing environment using very slow transmission control protocol/Internet protocol networks. Scripts written in Python that make calls to a precompiled quantum chemistry package (NWChem) are demonstrated to provide an actual speedup of 8.2 for a 2.5 ps AIMD simulation of HCl + 4H 2 O at the MP2/6-31G* level. Implemented in this way these algorithms can be used for long time high-level AIMD simulations at a modest cost using machines connected by very slow networks such as WiFi, or in different time zones connected by the Internet. The algorithms can also be used with programs that are already parallel. Using these algorithms, we are able to reduce the cost of a MP2/6-311++G(2d,2p) simulation that had reached its maximum possible speedup in the parallelization of the electronic structure calculation from 32 s/time step to 6.9 s/time step

  12. Five-component propagation model for steam explosion analysis

    International Nuclear Information System (INIS)

    Yang, Y.; Moriyama, Kiyofumi; Park, H.S.; Maruyama, Yu; Sugimoto, Jun

    1999-01-01

    A five-field simulation code JASMINE-pro has been developed at JAERI for the calculation of the propagation and explosion phase of steam explosions. The basic equations and the constitutive relationships specifically utilized in the propagation models in the code are introduced in this paper. Some calculations simulating the KROTOS 1D and 2D steam explosion experiments are also stated in the paper to show the present capability of the code. (author)

  13. Statistical estimation of loads from gas explosions

    Energy Technology Data Exchange (ETDEWEB)

    Hoeiset, Stian

    1998-12-31

    In the design of structures in the offshore and process industries, the possibility of a gas explosion must always be considered. The main uncertainties in computerized simulation of gas explosions are the assumptions of the gas cloud, the location of the ignition point and the properties of the simulator itself. This thesis quantifies the levels of these uncertainties by performing a large number of simulations on three offshore modules and one onshore plant. It is found that (1) there is an approximate linear relation between pressure and gas volume, (2) it may be possible to find a linear relation between pressure and impulse, (3) there is an inverse relation between pressure and duration, (4) the response of offshore structures exposed to gas explosions are rarely in the impulsive regime, (5) loading rates vary widely in magnitude, (6) an assumption of a triangular explosion pulse is often correct, (7) louvres increase pressure, impulse and duration of an explosion. The effect of ignition point location is studied in detail. It is possible to derive an ignition point uncertainty load factor that shows predictable behaviour by generalizing the non-parametric properties of the explosion pressure. A model for taking into account the uncertainties regarding gas volume, ignition point location and simulator imperfectness is proposed. The model is intended to produce a characteristic load for structural design. 68 refs., 51 figs., 36 tabs.

  14. Direct numerical simulations of reacting flows with detailed chemistry using many-core/GPU acceleration

    KAUST Repository

    Herná ndez Pé rez, Francisco E.; Mukhadiyev, Nurzhan; Xu, Xiao; Sow, Aliou; Lee, Bok Jik; Sankaran, Ramanan; Im, Hong G.

    2018-01-01

    A new direct numerical simulation (DNS) code for multi-component gaseous reacting flows has been developed at KAUST, with the state-of-the-art programming model for next generation high performance computing platforms. The code, named KAUST Adaptive Reacting Flows Solver (KARFS), employs the MPI+X programming, and relies on Kokkos for “X” for performance portability to multi-core, many-core and GPUs, providing innovative software development while maintaining backward compatibility with established parallel models and legacy code. The capability and potential of KARFS to perform DNS of reacting flows with large, detailed reaction mechanisms is demonstrated with various model problems involving ignition and turbulent flame propagations with varying degrees of chemical complexities.

  15. Direct numerical simulations of reacting flows with detailed chemistry using many-core/GPU acceleration

    KAUST Repository

    Hernández Pérez, Francisco E.

    2018-03-29

    A new direct numerical simulation (DNS) code for multi-component gaseous reacting flows has been developed at KAUST, with the state-of-the-art programming model for next generation high performance computing platforms. The code, named KAUST Adaptive Reacting Flows Solver (KARFS), employs the MPI+X programming, and relies on Kokkos for “X” for performance portability to multi-core, many-core and GPUs, providing innovative software development while maintaining backward compatibility with established parallel models and legacy code. The capability and potential of KARFS to perform DNS of reacting flows with large, detailed reaction mechanisms is demonstrated with various model problems involving ignition and turbulent flame propagations with varying degrees of chemical complexities.

  16. Design of a new multi-phase experimental simulation chamber for atmospheric photosmog, aerosol and cloud chemistry research

    Directory of Open Access Journals (Sweden)

    J. Wang

    2011-11-01

    Full Text Available A new simulation chamber has been built at the Interuniversitary Laboratory of Atmospheric Systems (LISA. The CESAM chamber (French acronym for Experimental Multiphasic Atmospheric Simulation Chamber is designed to allow research in multiphase atmospheric (photo- chemistry which involves both gas phase and condensed phase processes including aerosol and cloud chemistry. CESAM has the potential to carry out variable temperature and pressure experiments under a very realistic artificial solar irradiation. It consists of a 4.2 m3 stainless steel vessel equipped with three high pressure xenon arc lamps which provides a controlled and steady environment. Initial characterization results, all carried out at 290–297 K under dry conditions, concerning lighting homogeneity, mixing efficiency, ozone lifetime, radical sources, NOy wall reactivity, particle loss rates, background PM, aerosol formation and cloud generation are given. Photolysis frequencies of NO2 and O3 related to chamber radiation system were found equal to (4.2 × 10−3 s−1 for JNO2 and (1.4 × 10−5 s−1 for JO1D which is comparable to the solar radiation in the boundary layer. An auxiliary mechanism describing NOy wall reactions has been developed. Its inclusion in the Master Chemical Mechanism allowed us to adequately model the results of experiments on the photo-oxidation of propene-NOx-Air mixtures. Aerosol yields for the α-pinene + O3 system chosen as a reference were determined and found in good agreement with previous studies. Particle lifetime in the chamber ranges from 10 h to 4 days depending on particle size distribution which indicates that the chamber can provide high quality data on aerosol aging processes and their effects. Being evacuable, it is possible to generate in this new chamber

  17. Radiation chemistry

    International Nuclear Information System (INIS)

    Rodgers, F.; Rodgers, M.A.

    1987-01-01

    The contents of this book include: Interaction of ionizing radiation with matter; Primary products in radiation chemistry; Theoretical aspects of radiation chemistry; Theories of the solvated electron; The radiation chemistry of gases; Radiation chemistry of colloidal aggregates; Radiation chemistry of the alkali halides; Radiation chemistry of polymers; Radiation chemistry of biopolymers; Radiation processing and sterilization; and Compound index

  18. Numerical simulation of hypersonic inlet flows with equilibrium or finite rate chemistry

    Science.gov (United States)

    Yu, Sheng-Tao; Hsieh, Kwang-Chung; Shuen, Jian-Shun; Mcbride, Bonnie J.

    1988-01-01

    An efficient numerical program incorporated with comprehensive high temperature gas property models has been developed to simulate hypersonic inlet flows. The computer program employs an implicit lower-upper time marching scheme to solve the two-dimensional Navier-Stokes equations with variable thermodynamic and transport properties. Both finite-rate and local-equilibrium approaches are adopted in the chemical reaction model for dissociation and ionization of the inlet air. In the finite rate approach, eleven species equations coupled with fluid dynamic equations are solved simultaneously. In the local-equilibrium approach, instead of solving species equations, an efficient chemical equilibrium package has been developed and incorporated into the flow code to obtain chemical compositions directly. Gas properties for the reaction products species are calculated by methods of statistical mechanics and fit to a polynomial form for C(p). In the present study, since the chemical reaction time is comparable to the flow residence time, the local-equilibrium model underpredicts the temperature in the shock layer. Significant differences of predicted chemical compositions in shock layer between finite rate and local-equilibrium approaches have been observed.

  19. Numerical simulation of advective-dispersive multisolute transport with sorption, ion exchange and equilibrium chemistry

    Science.gov (United States)

    Lewis, F.M.; Voss, C.I.; Rubin, Jacob

    1986-01-01

    A model was developed that can simulate the effect of certain chemical and sorption reactions simultaneously among solutes involved in advective-dispersive transport through porous media. The model is based on a methodology that utilizes physical-chemical relationships in the development of the basic solute mass-balance equations; however, the form of these equations allows their solution to be obtained by methods that do not depend on the chemical processes. The chemical environment is governed by the condition of local chemical equilibrium, and may be defined either by the linear sorption of a single species and two soluble complexation reactions which also involve that species, or binary ion exchange and one complexation reaction involving a common ion. Partial differential equations that describe solute mass balance entirely in the liquid phase are developed for each tenad (a chemical entity whose total mass is independent of the reaction process) in terms of their total dissolved concentration. These equations are solved numerically in two dimensions through the modification of an existing groundwater flow/transport computer code. (Author 's abstract)

  20. Describing the direct and indirect radiative effects of atmospheric aerosols over Europe by using coupled meteorology-chemistry simulations: a contribution from the AQMEII-Phase II exercise

    Science.gov (United States)

    Jimenez-Guerrero, Pedro; Balzarini, Alessandra; Baró, Rocío; Curci, Gabriele; Forkel, Renate; Hirtl, Marcus; Honzak, Luka; Langer, Matthias; Pérez, Juan L.; Pirovano, Guido; San José, Roberto; Tuccella, Paolo; Werhahn, Johannes; Zabkar, Rahela

    2014-05-01

    The study of the response of the aerosol levels in the atmosphere to a changing climate and how this affects the radiative budget of the Earth (direct, semi-direct and indirect effects) is an essential topic to build confidence on climate science, since these feedbacks involve the largest uncertainties nowadays. Air quality-climate interactions (AQCI) are, therefore, a key, but uncertain contributor to the anthropogenic forcing that remains poorly understood. To build confidence in the AQCI studies, regional-scale integrated meteorology-atmospheric chemistry models (i.e., models with on-line chemistry) that include detailed treatment of aerosol life cycle and aerosol impacts on radiation (direct effects) and clouds (indirect effects) are in demand. In this context, the main objective of this contribution is the study and definition of the uncertainties in the climate-chemistry-aerosol-cloud-radiation system associated to the direct radiative forcing and the indirect effect caused by aerosols over Europe, using an ensemble of fully-coupled meteorology-chemistry model simulations with the WRF-Chem model run under the umbrella of AQMEII-Phase 2 international initiative. Simulations were performed for Europe for the entire year 2010. According to the common simulation strategy, the year was simulated as a sequence of 2-day time slices. For better comparability, the seven groups applied the same grid spacing of 23 km and shared common processing of initial and boundary conditions as well as anthropogenic and fire emissions. With exception of a simulation with different cloud microphysics, identical physics options were chosen while the chemistry options were varied. Two model set-ups will be considered here: one sub-ensemble of simulations not taking into account any aerosol feedbacks (the baseline case) and another sub-ensemble of simulations which differs from the former by the inclusion of aerosol-radiation feedback. The existing differences for meteorological

  1. Computational chemistry

    Science.gov (United States)

    Arnold, J. O.

    1987-01-01

    With the advent of supercomputers, modern computational chemistry algorithms and codes, a powerful tool was created to help fill NASA's continuing need for information on the properties of matter in hostile or unusual environments. Computational resources provided under the National Aerodynamics Simulator (NAS) program were a cornerstone for recent advancements in this field. Properties of gases, materials, and their interactions can be determined from solutions of the governing equations. In the case of gases, for example, radiative transition probabilites per particle, bond-dissociation energies, and rates of simple chemical reactions can be determined computationally as reliably as from experiment. The data are proving to be quite valuable in providing inputs to real-gas flow simulation codes used to compute aerothermodynamic loads on NASA's aeroassist orbital transfer vehicles and a host of problems related to the National Aerospace Plane Program. Although more approximate, similar solutions can be obtained for ensembles of atoms simulating small particles of materials with and without the presence of gases. Computational chemistry has application in studying catalysis, properties of polymers, all of interest to various NASA missions, including those previously mentioned. In addition to discussing these applications of computational chemistry within NASA, the governing equations and the need for supercomputers for their solution is outlined.

  2. Throughfall chemistry and canopy interactions in a Sitka spruce plantation sprayed with six different simulated polluted mist treatments

    International Nuclear Information System (INIS)

    Chiwa, M.; Crossley, A.; Sheppard, L.J.; Sakugawa, H.; Cape, J.N.

    2004-01-01

    Throughfall chemistry was studied in a mature Sitka spruce plantation in order to investigate canopy interactions, such as nitrogen absorption, cation leaching, and neutralization of rainfall passing through the canopy. The plantation had been exposed to six different simulated mist treatments including N (NH 4 NO 3 ) and S (H 2 SO 4 at pH 2.5) in four replicated blocks since 1996. Throughfall and rainfall were collected from May to September 2000. The results showed that 30-35% of the applied N was retained by the canopy. There were linear relationships between the loss of H + and increased K + , Mg 2+ and Ca 2+ deposition through the canopy. However these increases in K + , Mg 2+ and Ca 2+ deposition accounted for only about 50% of total neutralization of the acidity. The relationship between the anion deficits in throughfall and the loss of H + implied that weak organic acid anions were involved in the neutralization of the acidity in throughfall. - Weak organic acids may be involved in neutralizing acidity of throughfall

  3. Chemistry and Molecular Dynamics Simulations of Heme b-HemQ and Coproheme-HemQ.

    Science.gov (United States)

    Hofbauer, Stefan; Dalla Sega, Marco; Scheiblbrandner, Stefan; Jandova, Zuzana; Schaffner, Irene; Mlynek, Georg; Djinović-Carugo, Kristina; Battistuzzi, Gianantonio; Furtmüller, Paul G; Oostenbrink, Chris; Obinger, Christian

    2016-09-27

    Recently, a novel pathway for heme b biosynthesis in Gram-positive bacteria has been proposed. The final poorly understood step is catalyzed by an enzyme called HemQ and includes two decarboxylation reactions leading from coproheme to heme b. Coproheme has been suggested to act as both substrate and redox active cofactor in this reaction. In the study presented here, we focus on HemQs from Listeria monocytogenes (LmHemQ) and Staphylococcus aureus (SaHemQ) recombinantly produced as apoproteins in Escherichia coli. We demonstrate the rapid and two-phase uptake of coproheme by both apo forms and the significant differences in thermal stability of the apo forms, coproheme-HemQ and heme b-HemQ. Reduction of ferric high-spin coproheme-HemQ to the ferrous form is shown to be enthalpically favored but entropically disfavored with standard reduction potentials of -205 ± 3 mV for LmHemQ and -207 ± 3 mV for SaHemQ versus the standard hydrogen electrode at pH 7.0. Redox thermodynamics suggests the presence of a pronounced H-bonding network and restricted solvent mobility in the heme cavity. Binding of cyanide to the sixth coproheme position is monophasic but relatively slow (∼1 × 10(4) M(-1) s(-1)). On the basis of the available structures of apo-HemQ and modeling of both loaded forms, molecular dynamics simulation allowed analysis of the interaction of coproheme and heme b with the protein as well as the role of the flexibility at the proximal heme cavity and the substrate access channel for coproheme binding and heme b release. Obtained data are discussed with respect to the proposed function of HemQ in monoderm bacteria.

  4. Prospects for simulating macromolecular surfactant chemistry at the ocean–atmosphere boundary

    International Nuclear Information System (INIS)

    Elliott, S; Burrows, S M; Liu, X; Deal, C; Long, M; Ogunro, O; Wingenter, O; Russell, L M

    2014-01-01

    Biogenic lipids and polymers are surveyed for their ability to adsorb at the water–air interfaces associated with bubbles, marine microlayers and particles in the overlying boundary layer. Representative ocean biogeochemical regimes are defined in order to estimate local concentrations for the major macromolecular classes. Surfactant equilibria and maximum excess are then derived based on a network of model compounds. Relative local coverage and upward mass transport follow directly, and specific chemical structures can be placed into regional rank order. Lipids and denatured protein-like polymers dominate at the selected locations. The assigned monolayer phase states are variable, whether assessed along bubbles or at the atmospheric spray droplet perimeter. Since oceanic film compositions prove to be irregular, effects on gas and organic transfer are expected to exhibit geographic dependence as well. Moreover, the core arguments extend across the sea–air interface into aerosol–cloud systems. Fundamental nascent chemical properties including mass to carbon ratio and density depend strongly on the geochemical state of source waters. High surface pressures may suppress the Kelvin effect, and marine organic hygroscopicities are almost entirely unconstrained. While bubble adsorption provides a well-known means for transporting lipidic or proteinaceous material into sea spray, the same cannot be said of polysaccharides. Carbohydrates tend to be strongly hydrophilic so that their excess carbon mass is low despite stacked polymeric geometries. Since sugars are abundant in the marine aerosol, gel-based mechanisms may be required to achieve uplift. Uncertainties distill to a global scale dearth of information regarding two dimensional kinetics and equilibria. Nonetheless simulations are recommended, to initiate the process of systems level quantification. (papers)

  5. New Mix Explosives for Explosive Welding

    Science.gov (United States)

    Andreevskikh, Leonid

    2011-06-01

    Suggested and tested were some mix explosives--powder mixtures of a brisant high explosive (HE = RDX, PETN) and an inert diluent (baking soda)--for use in explosive welding. RDX and PETN were selected in view of their high throwing ability and low critical diameter. Since the decomposition of baking soda yields a huge amount of gaseous products, its presence ensures (even at a low HE percentage) a throwing speed that is sufficient for realization of explosive welding, at a reduced brisant action of charge. Mix chargers containing 30-70 wt % HE (the rest baking soda) have been tested experimentally and optimized. For study of possibility to reduce critical diameter of HE mixture, the mixture was prepared where HE crystal sizes did not exceed 10 μm. The tests, which were performed with this HE, revealed that the mixture detonated stably with the velocity D ~ 2 km/s, if the layer thickness was d = 2 mm. The above explosives afford to markedly diminish deformations within the oblique impact zone and thus to carry out explosive welding of hollow items and thin metallic foils.

  6. Laboratory simulation of interstellar grain chemistry and the production of complex organic molecules

    Science.gov (United States)

    Allamandola, L. J.; Sandford, S. A.; Valero, G. J.

    1990-01-01

    During the past 15 years considerable progress in observational techniques has been achieved in the middle infrared (5000 to 500 cm(-1), 2 to 20 microns m), the spectral region most diagnostic of molecular vibrations. Spectra of many different astronomical infrared sources, some deeply embedded in dark molecular clouds, are now available. These spectra provide a powerful probe, not only for the identification of interstellar molecules in both the gas solid phases, but also of the physical and chemical conditions which prevail in these two very different domains. By comparing these astronomical spectra with the spectra of laboratory ices one can determine the composition and abundance of the icy materials frozen on the cold (10K) dust grains present in the interior of molecular clouds. These grains and their ice mantles may well be the building blocks from which comets are made. As an illustration of the processes which can take place as an ice is irradiated and subsequently warmed, researchers present the infrared spectra of the mixture H2O:CH3OH:CO:NH3:C6H14 (100:50:10:10:10). Apart from the last species, the ratio of these compounds is representative of the simplest ices found in interstellar clouds. The last component was incorporated into this particular experiment as a tracer of the behavior of a non-aromatic hydrocarbon. The change in the composition that results from ultraviolet photolysis of this ice mixture using a UV lamp to simulate the interstellar radiation field is shown. Photolysis produces CO, CO2, CH4, HCO, H2CO, as well as a family of moderately volatile hydrocarbons. Less volatile carbonaceous materials are also produced. The evolution of the infrared spectrum of the ice as the sample is warmed up to room temperature is illustrated. Researchers believe that the changes are similar to those which occur as ice is ejected from a comet and warmed up by solar radiation. The warm-up sequence shows that the nitrile or iso-nitrile bearing compound

  7. Radical Chemistry and Structural Relationships of PPCP Degradation by UV/Chlorine Treatment in Simulated Drinking Water.

    Science.gov (United States)

    Guo, Kaiheng; Wu, Zihao; Shang, Chii; Yao, Bo; Hou, Shaodong; Yang, Xin; Song, Weihua; Fang, Jingyun

    2017-09-19

    The UV/chlorine process is an emerging advanced oxidation process (AOP) used for the degradation of micropollutants. However, the radical chemistry of this AOP is largely unknown for the degradation of numerous structurally diverse micropollutants in water matrices of varying quality. These issues were addressed by grouping 34 pharmaceuticals and personal care products (PPCPs) according to the radical chemistry of their degradation in the UV/chlorine process at practical PPCP concentrations (1 μg L -1 ) and in different water matrices. The contributions of HO • and reactive chlorine species (RCS), including Cl • , Cl 2 •- , and ClO • , to the degradation of different PPCPs were compound specific. RCS showed considerable reactivity with olefins and benzene derivatives, such as phenols, anilines, and alkyl-/alkoxybenzenes. A good linear relationship was found between the RCS reactivity and negative values of the Hammett ∑σ p + constant for aromatic PPCPs, indicating that electron-donating groups promote the attack of benzene derivatives by RCS. The contribution of HO • , but not necessarily RCS, to PPCP removal decreased with increasing pH. ClO • showed high reactivity with some PPCPs, such as carbamazepine, caffeine, and gemfibrozil, with second-order rate constants of 9.2 × 10 7 , 1.03 × 10 8 , and 4.16 × 10 8 M -1 s -1 , respectively, which contributed to their degradation. Natural organic matter (NOM) induced significant scavenging of ClO • and greatly decreased the degradation of PPCPs that was attributable to ClO • , with a second-order rate constant of 4.5 × 10 4 (mg L -1 ) -1 s -1 . Alkalinity inhibited the degradation of PPCPs that was primarily attacked by HO • and Cl • but had negligible effects on the degradation of PPCPs by ClO • . This is the first study on the reactivity of RCS, particularly ClO • , with structurally diverse PPCPs under simulated drinking water condition.

  8. A new version of the CNRM Chemistry-Climate Model, CNRM-CCM: description and improvements from the CCMVal-2 simulations

    Directory of Open Access Journals (Sweden)

    M. Michou

    2011-10-01

    Full Text Available This paper presents a new version of the Météo-France CNRM Chemistry-Climate Model, so-called CNRM-CCM. It includes some fundamental changes from the previous version (CNRM-ACM which was extensively evaluated in the context of the CCMVal-2 validation activity. The most notable changes concern the radiative code of the GCM, and the inclusion of the detailed stratospheric chemistry of our Chemistry-Transport model MOCAGE on-line within the GCM. A 47-yr transient simulation (1960–2006 is the basis of our analysis. CNRM-CCM generates satisfactory dynamical and chemical fields in the stratosphere. Several shortcomings of CNRM-ACM simulations for CCMVal-2 that resulted from an erroneous representation of the impact of volcanic aerosols as well as from transport deficiencies have been eliminated.

    Remaining problems concern the upper stratosphere (5 to 1 hPa where temperatures are too high, and where there are biases in the NO2, N2O5 and O3 mixing ratios. In contrast, temperatures at the tropical tropopause are too cold. These issues are addressed through the implementation of a more accurate radiation scheme at short wavelengths. Despite these problems we show that this new CNRM CCM is a useful tool to study chemistry-climate applications.

  9. Free radical explosive composition

    Science.gov (United States)

    Walker, Franklin E.; Wasley, Richard J.

    1979-01-01

    An improved explosive composition is disclosed and comprises a major portion of an explosive having a detonation velocity between about 1500 and 10,000 meters per second and a minor amount of a getter additive comprising a compound or mixture of compounds capable of capturing or deactivating free radicals or ions under mechanical or electrical shock conditions and which is not an explosive. Exemplary getter additives are isocyanates, olefins and iodine.

  10. Nuclear explosives and hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Cohen, P

    1971-10-01

    A nuclear explosive 12 in. in diam and producing very little tritium is feasible in France. Such a device would be well adapted for contained nuclear explosions set off for the purpose of hydrocarbon storage or stimulation. The different aspects of setting off the explosive are reviewed. In the particular case of gas storage in a nuclear cavity in granite, it is demonstrated that the dose of irradiation received is extremely small. (18 refs.)

  11. Chernobyl explosion bombshell

    International Nuclear Information System (INIS)

    Martin, S.; Arnott, D.

    1988-01-01

    It is suggested that the explosion at the Chernobyl-4 reactor in April 1986 was a nuclear explosion. The evidence for this is examined. The sequence of events at Chernobyl is looked at to see if the effects were like those from a nuclear explosion. The question of whether a United Kingdom reactor could go prompt critical is discussed. It is concluded that prompt criticality excursions are possible, but the specific Chernobyl sequence is impossible. (UK)

  12. Explosive Technology Group

    Data.gov (United States)

    Federal Laboratory Consortium — The Explosive Technology Group (ETG) provides diverse technical expertise and an agile, integrated approach to solve complex challenges for all classes of energetic...

  13. Research on Initiation Sensitivity of Solid Explosive and Planer Initiation System

    Directory of Open Access Journals (Sweden)

    N Matsuo

    2016-09-01

    Full Text Available Firstly, recently, there are a lot of techniques being demanded for complex process, various explosive initiation method and highly accurate control of detonation are needed. In this research, the metal foil explosion using high current is focused attention on the method to obtain linear or planate initiation easily, and the main evaluation of metal foil explosion to initiate explosive was conducted. The explosion power was evaluated by observing optically the underwater shock wave generated from the metal foil explosion. Secondly, in high energy explosive processing, there are several applications, such as shock compaction, explosive welding, food processing and explosive forming. In these explosive applications, a high sensitive explosive has been mainly used. The high sensitive explosive is so dangerous, since it can lead to explosion suddenly. So, for developing explosives, the safety is the most important thing as well as low manufacturing cost and explosive characteristics. In this work, we have focused on the initiation sensitivity of a solid explosive and performed numerical analysis of sympathetic detonation. The numerical analysis is calculated by LS-DYNA 3D (commercial code. To understand the initiation reaction of an explosive, Lee-Tarver equation was used and impact detonation process was analyzed by ALE code. Configuration of simulation model is a quarter of circular cylinder. The donor type of explosive (SEP was used as initiation explosive. When the donor explosive is exploded, a shock wave is generated and it propagates into PMMA, air and metallic layers in order. During passing through the layers, the shock wave is attenuated and finally, it has influence on the acceptor explosive, Comp. B. Here, we evaluate the initiation of acceptor explosive and discuss about detonation pressure, reactive rate of acceptor explosive and attenuation of impact pressure.

  14. Evaluation of materials' corrosion and chemistry issues for advanced gas cooled reactor steam generators using full scale plant simulations

    International Nuclear Information System (INIS)

    Woolsey, I.S.; Rudge, A.J.; Vincent, D.J.

    1998-01-01

    Advanced Gas Cooled Reactors (AGRS) employ once-through steam Generators of unique design to provide steam at approximately 530 degrees C and 155 bar to steam turbines of similar design to those of fossil plants. The steam generators are highly compact, and have either a serpentine or helical tube geometry. The tubes are heated on the outside by hot C0 2 gas, and steam is generated on the inside of the tubes. Each individual steam generator tube consists of a carbon steel feed and primary economiser section, a 9%Cr steel secondary economiser, evaporator and primary superheater, and a Type 316L austenitic stainless steel secondary superheater, all within a single tube pass. The multi-material nature of the individual tube passes, the need to maintain specific thermohydraulic conditions within the different material sections, and the difficulties of steam generator inspection and repair, have required extensive corrosion-chemistry test programmes to ensure waterside corrosion does not present a challenge to their integrity. A major part of these programmes has been the use of a full scale steam generator test facility capable of simulating all aspects of the waterside conditions which exist in the plant. This facility has been used to address a wide variety of possible plant drainage/degradation processes. These include; single- and two-phase flow accelerated corrosion of carbon steel, superheat margins requirements and the stress-corrosion behaviour of the austenitic superheaters, on-load corrosion of the evaporator materials, and iron transport and oxide deposition behaviour. The paper outlines a number of these, and indicates how they have been of value in helping to maintain reliable operation of the plant. (author)

  15. Fine chemistry

    International Nuclear Information System (INIS)

    Laszlo, P.

    1988-01-01

    The 1988 progress report of the Fine Chemistry laboratory (Polytechnic School, France) is presented. The research programs are centered on the renewal of the organic chemistry most important reactions and on the invention of new, highly efficient and highly selective reactions, by applying low cost reagents and solvents. An important research domain concerns the study and fabrication of new catalysts. They are obtained by means of the reactive sputtering of the metals and metal oxydes thin films. The Monte Carlo simulations of the long-range electrostatic interaction in a clay and the obtention of acrylamides from anhydrous or acrylic ester are summarized. Moreover, the results obtained in the field of catalysis are also given. The published papers and the congress communications are included [fr

  16. Large eddy simulation of reactive pollutants in a deep urban street canyon: Coupling dynamics with O3-NOx-VOC chemistry.

    Science.gov (United States)

    Zhong, Jian; Cai, Xiao-Ming; Bloss, William James

    2017-05-01

    A large eddy simulation (LES) model coupled with O 3 -NO x -VOC chemistry is implemented to simulate the coupled effects of emissions, mixing and chemical pre-processing within an idealised deep (aspect ratio = 2) urban street canyon under a weak wind condition. Reactive pollutants exhibit significant spatial variations in the presence of two vertically aligned unsteady vortices formed in the canyon. Comparison of the LES results from two chemical schemes (simple NO x -O 3 chemistry and a more comprehensive Reduced Chemical Scheme (RCS) chemical mechanism) shows that the concentrations of NO 2 and O x inside the street canyon are enhanced by approximately 30-40% via OH/HO 2 chemistry. NO, NO x , O 3 , OH and HO 2 are chemically consumed, while NO 2 and O x (total oxidant) are chemically produced within the canyon environment. Within-canyon pre-processing increases oxidant fluxes from the canyon to the overlying boundary layer, and this effect is greater for deeper street canyons (as found in many traditional European urban centres) than shallower (lower aspect ratio) streets. There is clear evidence of distinct behaviours for emitted chemical species and entrained chemical species, and positive (or negative) values of intensities of segregations are found between pairs of species with similar (or opposite) behaviour. The simplified two-box model underestimated NO and O 3 levels, but overestimated NO 2 levels for both the lower and upper canyon compared with the more realistic LES-chemistry model. This suggests that the segregation effect due to incomplete mixing reduces the chemical conversion rate of NO to NO 2 . This study reveals the impacts of nonlinear O 3 -NO x -VOC photochemical processes in the incomplete mixing environment and provides a better understanding of the pre-processing of emissions within canyons, prior to their release to the urban boundary layer, through the coupling of street canyon dynamics and chemistry. Copyright © 2017 Elsevier Ltd

  17. The Atmospheric Chemistry and Canopy Exchange Simulation System (ACCESS: model description and application to a temperate deciduous forest canopy

    Directory of Open Access Journals (Sweden)

    R. D. Saylor

    2013-01-01

    Full Text Available Forest canopies are primary emission sources of biogenic volatile organic compounds (BVOCs and have the potential to significantly influence the formation and distribution of secondary organic aerosol (SOA mass. Biogenically-derived SOA formed as a result of emissions from the widespread forests across the globe may affect air quality in populated areas, degrade atmospheric visibility, and affect climate through direct and indirect forcings. In an effort to better understand the formation of SOA mass from forest emissions, a 1-D column model of the multiphase physical and chemical processes occurring within and just above a vegetative canopy is being developed. An initial, gas-phase-only version of this model, the Atmospheric Chemistry and Canopy Exchange Simulation System (ACCESS, includes processes accounting for the emission of BVOCs from the canopy, turbulent vertical transport within and above the canopy and throughout the height of the planetary boundary layer (PBL, near-explicit representation of chemical transformations, mixing with the background atmosphere and bi-directional exchange between the atmosphere and canopy and the atmosphere and forest floor. The model formulation of ACCESS is described in detail and results are presented for an initial application of the modeling system to Walker Branch Watershed, an isoprene-emission-dominated forest canopy in the southeastern United States which has been the focal point for previous chemical and micrometeorological studies. Model results of isoprene profiles and fluxes are found to be consistent with previous measurements made at the simulated site and with other measurements made in and above mixed deciduous forests in the southeastern United States. Sensitivity experiments are presented which explore how canopy concentrations and fluxes of gas-phase precursors of SOA are affected by background anthropogenic nitrogen oxides (NOx. Results from these experiments suggest that the

  18. Chemistry {ampersand} Materials Science progress report summary of selected research and development topics, FY97

    Energy Technology Data Exchange (ETDEWEB)

    Newkirk, L.

    1997-12-01

    This report contains summaries of research performed in the Chemistry and Materials Science division. Topics include Metals and Ceramics, High Explosives, Organic Synthesis, Instrument Development, and other topics.

  19. Air traffic simulation in chemistry-climate model EMAC 2.41: AirTraf 1.0

    Science.gov (United States)

    Yamashita, Hiroshi; Grewe, Volker; Jöckel, Patrick; Linke, Florian; Schaefer, Martin; Sasaki, Daisuke

    2016-09-01

    Mobility is becoming more and more important to society and hence air transportation is expected to grow further over the next decades. Reducing anthropogenic climate impact from aviation emissions and building a climate-friendly air transportation system are required for a sustainable development of commercial aviation. A climate optimized routing, which avoids climate-sensitive regions by re-routing horizontally and vertically, is an important measure for climate impact reduction. The idea includes a number of different routing strategies (routing options) and shows a great potential for the reduction. To evaluate this, the impact of not only CO2 but also non-CO2 emissions must be considered. CO2 is a long-lived gas, while non-CO2 emissions are short-lived and are inhomogeneously distributed. This study introduces AirTraf (version 1.0) that performs global air traffic simulations, including effects of local weather conditions on the emissions. AirTraf was developed as a new submodel of the ECHAM5/MESSy Atmospheric Chemistry (EMAC) model. Air traffic information comprises Eurocontrol's Base of Aircraft Data (BADA Revision 3.9) and International Civil Aviation Organization (ICAO) engine performance data. Fuel use and emissions are calculated by the total energy model based on the BADA methodology and Deutsches Zentrum für Luft- und Raumfahrt (DLR) fuel flow method. The flight trajectory optimization is performed by a genetic algorithm (GA) with respect to a selected routing option. In the model development phase, benchmark tests were performed for the great circle and flight time routing options. The first test showed that the great circle calculations were accurate to -0.004 %, compared to those calculated by the Movable Type script. The second test showed that the optimal solution found by the algorithm sufficiently converged to the theoretical true-optimal solution. The difference in flight time between the two solutions is less than 0.01 %. The dependence of

  20. Explosion metal welding

    International Nuclear Information System (INIS)

    Popoff, A.A.

    1976-01-01

    Process parameters pertaining to welding similar and dissimilar metals using explosives are reviewed. The discussion centers on the interrelationship of physical parameters which play a part in achieving desirable metallurgical results. Present activities in explosion metal welding at LASL are presented and shown how they related to the interests of the ERDA community

  1. Explosions and static electricity

    DEFF Research Database (Denmark)

    Jonassen, Niels M

    1995-01-01

    The paper deals with the problem of electrostatic discharges as causes of ignition of vapor/gas and dust/gas mixtures. A series of examples of static-caused explosions will be discussed. The concepts of explosion limits, the incendiveness of various discharge types and safe voltages are explained...

  2. Steam explosion studies review

    International Nuclear Information System (INIS)

    Hwang, Moon Kyu; Kim, Hee Dong

    1999-03-01

    When a cold liquid is brought into contact with a molten material with a temperature significantly higher than the liquid boiling point, an explosive interaction due to sudden fragmentation of the melt and rapid evaporation of the liquid may take place. This phenomenon is referred to as a steam explosion or vapor explosion. Depending upon the amount of the melt and the liquid involved, the mechanical energy released during a vapor explosion can be large enough to cause serious destruction. In hypothetical severe accidents which involve fuel melt down, subsequent interactions between the molten fuel and coolant may cause steam explosion. This process has been studied by many investigators in an effort to assess the likelihood of containment failure which leads to large scale release of radioactive materials to the environment. In an effort to understand the phenomenology of steam explosion, extensive studies has been performed so far. The report presents both experimental and analytical studies on steam explosion. As for the experimental studies, both small scale tests which involve usually less than 20 g of high temperature melt and medium/large scale tests which more than 1 kg of melt is used are reviewed. For the modelling part of steam explosions, mechanistic modelling as well as thermodynamic modelling is reviewed. (author)

  3. Cell phone explosion.

    Science.gov (United States)

    Atreya, Alok; Kanchan, Tanuj; Nepal, Samata; Pandey, Bhuwan Raj

    2016-03-01

    Cell phone explosions and resultant burn injuries are rarely reported in the scientific literature. We report a case of cell phone explosion that occurred when a young male was listening to music while the mobile was plugged in for charging. © The Author(s) 2015.

  4. Mesoscale modeling of metal-loaded high explosives

    Energy Technology Data Exchange (ETDEWEB)

    Bdzil, John Bohdan [Los Alamos National Laboratory; Lieberthal, Brandon [UNIV OF ILLINOIS; Srewart, Donald S [UNIV OF ILLINOIS

    2010-01-01

    We describe a 3D approach to modeling multi-phase blast explosive, which is primarily condensed explosive by volume with inert embedded particles. These embedded particles are uniform in size and placed on the array of a regular lattice. The asymptotic theory of detonation shock dynamics governs the detonation shock propagation in the explosive. Mesoscale hydrodynamic simulations are used to show how the particles are compressed, deformed, and accelerated by the high-speed detonation products flow.

  5. Nuclear explosives testing readiness evaluation

    Energy Technology Data Exchange (ETDEWEB)

    Valk, T.C.

    1993-09-01

    This readiness evaluation considers hole selection and characterization, verification, containment issues, nuclear explosive safety studies, test authorities, event operations planning, canister-rack preparation, site preparation, diagnostic equipment setup, device assembly facilities and processes, device delivery and insertion, emplacement, stemming, control room activities, readiness briefing, arming and firing, test execution, emergency response and reentry, and post event analysis to include device diagnostics, nuclear chemistry, and containment. This survey concludes that the LLNL program and its supporting contractors could execute an event within six months of notification, and a second event within the following six months, given the NET group`s evaluation and the following three restraints: (1) FY94 (and subsequent year) funding is essentially constant with FY93, (2) Preliminary work for the initial event is completed to the historical sic months status, (3) Critical personnel, currently working in dual use technologies, would be recallable as needed.

  6. ICPP custom dissolver explosion recovery

    International Nuclear Information System (INIS)

    Demmer, R.; Hawk, R.

    1992-01-01

    This paper discusses the recovery from the February 9, 1991, small scale explosion in a custom processing dissolver at the Idaho Chemical Processing Plant (ICPP) a Department of Energy facility at the Idaho National Engineering Laboratory. The custom processing facility is a limited production area designed to recover unirradiated uranium fuel. A small amount of the nuclear material received and stored at the ICPP is unique and incompatible with the major head end dissolution processes. Custom processing is a small scale dissolution facility for processing these materials in an economical fashion in the CPP-627 hot chemistry laboratory. Two glass dissolvers were contained in a large walk in hood area. Utilities for dissolution and connections to the major ICPP uranium separation facility were provided. The fuel processing operations during this campaign involved dissolving uranium metal, uranium oxides, and uranium/fissium alloy in nitric acid

  7. Underground nuclear explosions

    Energy Technology Data Exchange (ETDEWEB)

    Higgins, Gary H [Lawrence Radiation Laboratory, University of California, Livermore, CA (United States)

    1970-05-01

    In the Third Plowshare Symposium, held in 1964, data from a number of nuclear explosions were presented. At that time the basic elements of the nuclear explosion appeared to be well understood and relationships for predicting the gross nuclear effects were presented. Since that time, additional work has been done and many of the concepts have been extended. For example, nuclear explosions have been conducted at greater depths and with much greater yields. The physical and chemical properties of the material in which the explosions occur have been more accurately measured and related to explosion effects. Interpretation of the new information seems to indicate that the earlier relationships are valid over the ranges of energy and depths for which data is available but that effects relating to cavity and chimney sizes or fracturing had been overestimated at great depths of burst and higher yields. (author)

  8. Underground nuclear explosions

    International Nuclear Information System (INIS)

    Higgins, Gary H.

    1970-01-01

    In the Third Plowshare Symposium, held in 1964, data from a number of nuclear explosions were presented. At that time the basic elements of the nuclear explosion appeared to be well understood and relationships for predicting the gross nuclear effects were presented. Since that time, additional work has been done and many of the concepts have been extended. For example, nuclear explosions have been conducted at greater depths and with much greater yields. The physical and chemical properties of the material in which the explosions occur have been more accurately measured and related to explosion effects. Interpretation of the new information seems to indicate that the earlier relationships are valid over the ranges of energy and depths for which data is available but that effects relating to cavity and chimney sizes or fracturing had been overestimated at great depths of burst and higher yields. (author)

  9. Multi-scale multi-physics computational chemistry simulation based on ultra-accelerated quantum chemical molecular dynamics method for structural materials in boiling water reactor

    International Nuclear Information System (INIS)

    Miyamoto, Akira; Sato, Etsuko; Sato, Ryo; Inaba, Kenji; Hatakeyama, Nozomu

    2014-01-01

    In collaboration with experimental experts we have reported in the present conference (Hatakeyama, N. et al., “Experiment-integrated multi-scale, multi-physics computational chemistry simulation applied to corrosion behaviour of BWR structural materials”) the results of multi-scale multi-physics computational chemistry simulations applied to the corrosion behaviour of BWR structural materials. In macro-scale, a macroscopic simulator of anode polarization curve was developed to solve the spatially one-dimensional electrochemical equations on the material surface in continuum level in order to understand the corrosion behaviour of typical BWR structural material, SUS304. The experimental anode polarization behaviours of each pure metal were reproduced by fitting all the rates of electrochemical reactions and then the anode polarization curve of SUS304 was calculated by using the same parameters and found to reproduce the experimental behaviour successfully. In meso-scale, a kinetic Monte Carlo (KMC) simulator was applied to an actual-time simulation of the morphological corrosion behaviour under the influence of an applied voltage. In micro-scale, an ultra-accelerated quantum chemical molecular dynamics (UA-QCMD) code was applied to various metallic oxide surfaces of Fe 2 O 3 , Fe 3 O 4 , Cr 2 O 3 modelled as same as water molecules and dissolved metallic ions on the surfaces, then the dissolution and segregation behaviours were successfully simulated dynamically by using UA-QCMD. In this paper we describe details of the multi-scale, multi-physics computational chemistry method especially the UA-QCMD method. This method is approximately 10,000,000 times faster than conventional first-principles molecular dynamics methods based on density-functional theory (DFT), and the accuracy was also validated for various metals and metal oxides compared with DFT results. To assure multi-scale multi-physics computational chemistry simulation based on the UA-QCMD method for

  10. Reaction chemistry of cerium

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-01-01

    It is truly ironic that a synthetic organic chemist likely has far greater knowledge of the reaction chemistry of cerium(IV) than an inorganic colleague. Cerium(IV) reagents have long since been employed as oxidants in effecting a wide variety of organic transformations. Conversely, prior to the late 1980s, the number of well characterized cerium(IV) complexes did not extend past a handful of known species. Though in many other areas, interest in the molecular chemistry of the 4f-elements has undergone an explosive growth over the last twenty years, the chemistry of cerium(IV) has for the most part been overlooked. This report describes reactions of cerium complexes and structure.

  11. Research topics in explosives - a look at explosives behaviors

    International Nuclear Information System (INIS)

    Maienschein, J L

    2014-01-01

    The behaviors of explosives under many conditions - e.g., sensitivity to inadvertent reactions, explosion, detonation - are controlled by the chemical and physical properties of the explosive materials. Several properties are considered for a range of improvised and conventional explosives. Here I compare these properties across a wide range of explosives to develop an understanding of explosive behaviors. For improvised explosives, which are generally heterogeneous mixtures of ingredients, a range of studies is identified as needed to more fully understand their behavior and properties. For conventional explosives, which are generally comprised of crystalline explosive molecules held together with a binder, I identify key material properties that determine overall sensitivity, including the extremely safe behavior of Insensitive High Explosives, and discuss an approach to predicting the sensitivity or insensitivity of an explosive.

  12. "Fooling fido"--chemical and behavioral studies of pseudo-explosive canine training aids.

    Science.gov (United States)

    Kranz, William D; Strange, Nicholas A; Goodpaster, John V

    2014-12-01

    Genuine explosive materials are traditionally employed in the training and testing of explosive-detecting canines so that they will respond reliably to these substances. However, challenges arising from the acquisition, storage, handling, and transportation of explosives have given rise to the development of "pseudo-explosive" training aids. These products attempt to emulate the odor of real explosives while remaining inert. Therefore, a canine trained on a pseudo-explosive should respond to its real-life analog. Similarly, a canine trained on an actual explosive should respond to the pseudo-explosive as if it was real. This research tested those assumptions with a focus on three explosives: single-base smokeless powder, 2,4,6-trinitrotoluene (TNT), and a RDX-based plastic explosive (Composition C-4). Using gas chromatography-mass spectrometry with solid phase microextraction as a pre-concentration technique, we determined that the volatile compounds given off by pseudo-explosive products consisted of various solvents, known additives from explosive formulations, and common impurities present in authentic explosives. For example, simulated smokeless powders emitted terpenes, 2,4-dinitrotoluene, diphenylamine, and ethyl centralite. Simulated TNT products emitted 2,4- and 2,6-dinitrotoluene. Simulated C-4 products emitted cyclohexanone, 2-ethyl-1-hexanol, and dimethyldinitrobutane. We also conducted tests to determine whether canines trained on pseudo-explosives are capable of alerting to genuine explosives and vice versa. The results show that canines trained on pseudo-explosives performed poorly at detecting all but the pseudo-explosives they are trained on. Similarly, canines trained on actual explosives performed poorly at detecting all but the actual explosives on which they were trained.

  13. THE BIGGEST EXPLOSIONS IN THE UNIVERSE

    International Nuclear Information System (INIS)

    Johnson, Jarrett L.; Whalen, Daniel J.; Smidt, Joseph; Even, Wesley; Fryer, Chris L.; Heger, Alex; Chen, Ke-Jung

    2013-01-01

    Supermassive primordial stars are expected to form in a small fraction of massive protogalaxies in the early universe, and are generally conceived of as the progenitors of the seeds of supermassive black holes (BHs). Supermassive stars with masses of ∼55, 000 M ☉ , however, have been found to explode and completely disrupt in a supernova (SN) with an energy of up to ∼10 55 erg instead of collapsing to a BH. Such events, ∼10, 000 times more energetic than typical SNe today, would be among the biggest explosions in the history of the universe. Here we present a simulation of such a SN in two stages. Using the RAGE radiation hydrodynamics code, we first evolve the explosion from an early stage through the breakout of the shock from the surface of the star until the blast wave has propagated out to several parsecs from the explosion site, which lies deep within an atomic cooling dark matter (DM) halo at z ≅ 15. Then, using the GADGET cosmological hydrodynamics code, we evolve the explosion out to several kiloparsecs from the explosion site, far into the low-density intergalactic medium. The host DM halo, with a total mass of 4 × 10 7 M ☉ , much more massive than typical primordial star-forming halos, is completely evacuated of high-density gas after ∼ ☉ after ∼> 70 Myr. The chemical signature of supermassive star explosions may be found in such long-lived second-generation stars today

  14. Rock strength under explosive loading

    International Nuclear Information System (INIS)

    Rimer, N.; Proffer, W.

    1993-01-01

    This presentation emphasizes the importance of a detailed description of the nonlinear deviatoric (strength) response of the surrounding rock in the numerical simulation of underground nuclear explosion phenomenology to the late times needed for test ban monitoring applications. We will show how numerical simulations which match ground motion measurements in volcanic tuffs and in granite use the strength values obtained from laboratory measurements on small core samples of these rocks but also require much lower strength values after the ground motion has interacted with the rock. The underlying physical mechanisms for the implied strength reduction are not yet well understood, and in fact may depend on the particular rock type. However, constitutive models for shock damage and/or effective stress have been used successfully at S-Cubed in both the Geophysics Program (primarily for DARPA) and the Containment Support Program (for DNA) to simulate late time ground motions measured at NTS in many different rock types

  15. Explosives 92. Conference proceedings

    Energy Technology Data Exchange (ETDEWEB)

    Farnfield, R.A. (ed.)

    1992-01-01

    17 papers are presented. Topics covered include: the POG system - a new concept in the use of ANFO; demolition of a motorway bridge; presplit and smooth blasting; VIBReX - a predictive code for assessing the effect of blast design on ground vibration; ground vibrations from blasting; digital seismographs; human response to blasting and the effects on planning conditions; landform construction by restoration blasting; use of small diameter explosives; efficient priming; safety management in the explosives industry; and the law on packaging of explosives. Two papers have been abstracted separately.

  16. A portable device for fast analysis of explosives in the environment

    Czech Academy of Sciences Publication Activity Database

    Čapka, Lukáš; Večeřa, Zbyněk; Mikuška, Pavel; Šesták, Jozef; Kahle, Vladislav; Bumbová, A.

    2015-01-01

    Roč. 1388, APR (2015), s. 167-173 ISSN 0021-9673 Institutional support: RVO:68081715 Keywords : analysis of explosives * portable device * chemiluminescence detector Subject RIV: CB - Analytical Chemistry , Separation Impact factor: 3.926, year: 2015

  17. Bad chemistry

    OpenAIRE

    Petsko, Gregory A

    2004-01-01

    General chemistry courses haven't changed significantly in forty years. Because most basic chemistry students are premedical students, medical schools have enormous influence and could help us start all over again to create undergraduate chemistry education that works.

  18. The control and prevention of dust explosions

    Energy Technology Data Exchange (ETDEWEB)

    1982-01-01

    Papers presented discussed: explosion characteristics and hybrid mixtures explosion characteristics and influencing factors, propagation of dust explosions in ducts, prevention of dust explosions, desensitization, explosion-proof type of construction, explosion pressure relief, optical flame barriers, slide-valves for explosion protection, Ventex explosion barrier valves, grinding and mixing plants, spray driers, dust explosions in silos, and explosion-proof bucket elevators. One paper has been abstracted separately.

  19. Thermal explosion models

    Energy Technology Data Exchange (ETDEWEB)

    Ping, Tso Chin [Malaya Univ., Kuala Lumpur (Malaysia)

    1984-12-01

    The phenomenon of thermal explosion arises in several important safety problems, yet scientists are still baffled by its origin. This article reviews some of the models that have been proposed to explain the phenomenon.

  20. Thermal explosion models

    International Nuclear Information System (INIS)

    Tso Chin Ping

    1984-01-01

    The phenomenon of thermal explosion arises in several important safety problems, yet scientists are still baffled by its origin. This article reviews some of the models that have been proposed to explain the phenomenon. (author)

  1. Parametric Explosion Spectral Model

    Energy Technology Data Exchange (ETDEWEB)

    Ford, S R; Walter, W R

    2012-01-19

    Small underground nuclear explosions need to be confidently detected, identified, and characterized in regions of the world where they have never before occurred. We develop a parametric model of the nuclear explosion seismic source spectrum derived from regional phases that is compatible with earthquake-based geometrical spreading and attenuation. Earthquake spectra are fit with a generalized version of the Brune spectrum, which is a three-parameter model that describes the long-period level, corner-frequency, and spectral slope at high-frequencies. Explosion spectra can be fit with similar spectral models whose parameters are then correlated with near-source geology and containment conditions. We observe a correlation of high gas-porosity (low-strength) with increased spectral slope. The relationship between the parametric equations and the geologic and containment conditions will assist in our physical understanding of the nuclear explosion source.

  2. Ammonium nitrate explosion hazards

    Directory of Open Access Journals (Sweden)

    Negovanović Milanka

    2015-01-01

    Full Text Available Ammonium nitrate (AN primarily is used as a fertilizer but it is also very important compound in the production of industrial explosives. The application of ammonium nitrate in the production of industrial explosives was related with the early era of Nobel dynamite and widely increased with the appearance of blasting agents such as ANFO and Slurry, in the middle of the last Century. Throughout the world millions of tons of ammonium nitrate are produced annually and handled without incident. Although ammonium nitrate generally is used safely, accidental explosions involving AN have high impact resulting in loss of lives and destruction of property. The paper presents the basic properties of ammonium nitrate as well as hazards in handling of ammonium nitrate in order to prevent accidents. Several accidents with explosions of ammonium nitrate resulted in catastrophic consequences are listed in the paper as examples of non-compliance with prescribed procedures.

  3. Nuclear explosive driven experiments

    International Nuclear Information System (INIS)

    Ragan, C.E.

    1981-01-01

    Ultrahigh pressures are generated in the vicinity of a nuclear explosion. We have developed diagnostic techniques to obtain precise high pressures equation-of-state data in this exotic but hostile environment

  4. Intermittent Explosive Disorder

    Science.gov (United States)

    ... explosive disorder involves repeated, sudden episodes of impulsive, aggressive, violent behavior or angry verbal outbursts in which you react grossly out of proportion to the situation. Road rage, domestic abuse, throwing or breaking objects, or other temper tantrums ...

  5. Explosive Components Facility

    Data.gov (United States)

    Federal Laboratory Consortium — The 98,000 square foot Explosive Components Facility (ECF) is a state-of-the-art facility that provides a full-range of chemical, material, and performance analysis...

  6. Idaho Explosives Detection System

    International Nuclear Information System (INIS)

    Reber, Edward L.; Blackwood, Larry G.; Edwards, Andrew J.; Jewell, J. Keith; Rohde, Kenneth W.; Seabury, Edward H.; Klinger, Jeffery B.

    2005-01-01

    The Idaho Explosives Detection System was developed at the Idaho National Laboratory (INL) to respond to threats imposed by delivery trucks potentially carrying explosives into military bases. A full-scale prototype system has been built and is currently undergoing testing. The system consists of two racks, one on each side of a subject vehicle. Each rack includes a neutron generator and an array of NaI detectors. The two neutron generators are pulsed and synchronized. A laptop computer controls the entire system. The control software is easily operable by minimally trained staff. The system was developed to detect explosives in a medium size truck within a 5-min measurement time. System performance was successfully demonstrated with explosives at the INL in June 2004 and at Andrews Air Force Base in July 2004

  7. Idaho Explosives Detection System

    Energy Technology Data Exchange (ETDEWEB)

    Reber, Edward L. [Idaho National Laboratory, 2525 N. Freemont Ave., Idaho Falls, ID 83415-2114 (United States)]. E-mail: reber@inel.gov; Blackwood, Larry G. [Idaho National Laboratory, 2525 N. Freemont Ave., Idaho Falls, ID 83415-2114 (United States); Edwards, Andrew J. [Idaho National Laboratory, 2525 N. Freemont Ave., Idaho Falls, ID 83415-2114 (United States); Jewell, J. Keith [Idaho National Laboratory, 2525 N. Freemont Ave., Idaho Falls, ID 83415-2114 (United States); Rohde, Kenneth W. [Idaho National Laboratory, 2525 N. Freemont Ave., Idaho Falls, ID 83415-2114 (United States); Seabury, Edward H. [Idaho National Laboratory, 2525 N. Freemont Ave., Idaho Falls, ID 83415-2114 (United States); Klinger, Jeffery B. [Idaho National Laboratory, 2525 N. Freemont Ave., Idaho Falls, ID 83415-2114 (United States)

    2005-12-15

    The Idaho Explosives Detection System was developed at the Idaho National Laboratory (INL) to respond to threats imposed by delivery trucks potentially carrying explosives into military bases. A full-scale prototype system has been built and is currently undergoing testing. The system consists of two racks, one on each side of a subject vehicle. Each rack includes a neutron generator and an array of NaI detectors. The two neutron generators are pulsed and synchronized. A laptop computer controls the entire system. The control software is easily operable by minimally trained staff. The system was developed to detect explosives in a medium size truck within a 5-min measurement time. System performance was successfully demonstrated with explosives at the INL in June 2004 and at Andrews Air Force Base in July 2004.

  8. Intermittent Explosive Disorder

    Directory of Open Access Journals (Sweden)

    Lut Tamam

    2011-09-01

    Full Text Available Intermittent explosive disorder is an impulse control disorder characterized by the occurrence of discrete episodes of failure to resist aggressive impulses that result in violent assault or destruction of property. Though the prevalence intermittent explosive disorder has been reported to be relatively rare in frontier studies on the field, it is now common opinion that intermittent explosive disorder is far more common than previously thought especially in clinical psychiatry settings. Etiological studies displayed the role of both psychosocial factors like childhood traumas and biological factors like dysfunctional neurotransmitter systems and genetics. In differential diagnosis of the disorder, disorders involving agression as a symptom such as alcohol and drug intoxication, antisocial and borderline personality disorders, personality changes due to general medical conditions and behavioral disorder should be considered. A combination of pharmacological and psychotherapeutic approaches are suggested in the treatment of the disorder. This article briefly reviews the historical background, diagnostic criteria, epidemiology, etiology and treatment of intermittent explosive disorder.

  9. Steam explosion triggering and efficiency studies

    International Nuclear Information System (INIS)

    Buxton, L.D.; Nelson, L.S.; Benedick, W.B.

    1979-01-01

    Laboratory experiments on the thermal interaction of simulated light water reactor (LWR) fuel melts and water are summarized. Their purpose was to investigate the possibility of steam explosions occurring for a range of hypothetical accident conditions. Pressure, temperature, hot liquid motion and cold liquid motion were monitored during the experiments

  10. The coupled chemistry-climate model LMDz-REPROBUS: description and evaluation of a transient simulation of the period 1980–1999

    Directory of Open Access Journals (Sweden)

    L. Jourdain

    2008-06-01

    Full Text Available We present a description and evaluation of the Chemistry-Climate Model (CCM LMDz-REPROBUS, which couples interactively the extended version of the Laboratoire de Météorologie Dynamique General Circulation Model (LMDz GCM and the stratospheric chemistry module of the REactive Processes Ruling the Ozone BUdget in the Stratosphere (REPROBUS model. The transient simulation evaluated here covers the period 1980–1999. The introduction of an interactive stratospheric chemistry module improves the model dynamical climatology, with a substantial reduction of the temperature biases in the lower tropical stratosphere. However, at high latitudes in the Southern Hemisphere, a negative temperature bias, that is already present in the GCM version, albeit with a smaller magnitude, leads to an overestimation of the ozone depletion and its vertical extent in the CCM. This in turn contributes to maintain low polar temperatures in the vortex, delay the break-up of the vortex and the recovery of polar ozone. The latitudinal and vertical variation of the mean age of air compares favourable with estimates derived from long-lived species measurements, though the model mean age of air is 1–3 years too young in the middle stratosphere. The model also reproduces the observed "tape recorder" in tropical total hydrogen (=H2O+2×CH4, but its propagation is about 30% too fast and its signal fades away slightly too quickly. The analysis of the global distributions of CH4 and N2O suggests that the subtropical transport barriers are correctly represented in the simulation. LMDz-REPROBUS also reproduces fairly well most of the spatial and seasonal variations of the stratospheric chemical species, in particular ozone. However, because of the Antarctic cold bias, large discrepancies are found for most species at high latitudes in the Southern Hemisphere during the spring and early summer. In the Northern Hemisphere, polar ozone depletion and its variability are underestimated

  11. Incorporating Modeling and Simulations in Undergraduate Biophysical Chemistry Course to Promote Understanding of Structure-Dynamics-Function Relationships in Proteins

    Science.gov (United States)

    Hati, Sanchita; Bhattacharyya, Sudeep

    2016-01-01

    A project-based biophysical chemistry laboratory course, which is offered to the biochemistry and molecular biology majors in their senior year, is described. In this course, the classroom study of the structure-function of biomolecules is integrated with the discovery-guided laboratory study of these molecules using computer modeling and…

  12. Molecular dynamics simulations of small halogenated organics at the air-water interface: implications in water treatment and atmospheric chemistry

    Czech Academy of Sciences Publication Activity Database

    Habartová, Alena; Valsaraj, K. T.; Roeselová, Martina

    2013-01-01

    Roč. 117, č. 38 (2013), s. 9205-9215 ISSN 1089-5639 R&D Projects: GA ČR GA13-06181S Institutional support: RVO:61388963 Keywords : aerosol * air bubbles * interfacial concentration Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.775, year: 2013

  13. Impact of human presence on secondary organic aerosols derived from ozone-initiated chemistry in a simulated office environment

    DEFF Research Database (Denmark)

    Fadeyi, Moshood O.; Weschler, Charles J.; Tham, Kwok W.

    2013-01-01

    's reactions with various indoor pollutants. The present study examines this possibility for secondary organic aerosols (SOA) derived from ozone-initiated chemistry with limonene, a commonly occurring indoor terpene. The experiments were conducted at realistic ozone and limonene concentrations in a 240 m3...

  14. Sensitivities of ionic explosives

    Science.gov (United States)

    Politzer, Peter; Lane, Pat; Murray, Jane S.

    2017-03-01

    We have investigated the relevance for ionic explosive sensitivity of three factors that have been demonstrated to be related to the sensitivities of molecular explosives. These are (1) the maximum available heat of detonation, (2) the amount of free space per molecule (or per formula unit) in the crystal lattice and (3) specific features of the electrostatic potential on the molecular or ionic surface. We find that for ionic explosives, just as for molecular ones, there is an overall tendency for impact sensitivity to increase as the maximum detonation heat release is greater. This means that the usual emphasis upon designing explosives with large heats of detonation needs to be tempered somewhat. We also show that a moderate detonation heat release does not preclude a high level of detonation performance for ionic explosives, as was already demonstrated for molecular ones. Relating the free space per formula unit to sensitivity may require a modified procedure for ionic explosives; this will continue to be investigated. Finally, an encouraging start has been made in linking impact sensitivities to the electrostatic potentials on ionic surfaces, although limited so far to ammonium salts.

  15. Numerical simulation of the insert chemistry of the hollow cathode from the deep space 1 ion engine 30,000 Hrs life test

    OpenAIRE

    Coletti, Michele; Grubisic, Angelo; Gabriel, Stephen

    2007-01-01

    A model for the insert chemistry developed by the authors and based on the knowledge of the BaO – CaO – Al2O3 ternary system the ELT discharge cathode insert from the Deep Space 1 life test has been simulated. The computed data show a good agreement with the experimental one; the agreement increase with the imposition of boundary conditions closer to the experimental evidence. Tungsten deposition effect have been introduced into the model using experimental data and further improving the agre...

  16. RITRACKS: A Software for Simulation of Stochastic Radiation Track Structure, Micro and Nanodosimetry, Radiation Chemistry and DNA Damage for Heavy Ions

    Science.gov (United States)

    Plante, I; Wu, H

    2014-01-01

    The code RITRACKS (Relativistic Ion Tracks) has been developed over the last few years at the NASA Johnson Space Center to simulate the effects of ionizing radiations at the microscopic scale, to understand the effects of space radiation at the biological level. The fundamental part of this code is the stochastic simulation of radiation track structure of heavy ions, an important component of space radiations. The code can calculate many relevant quantities such as the radial dose, voxel dose, and may also be used to calculate the dose in spherical and cylindrical targets of various sizes. Recently, we have incorporated DNA structure and damage simulations at the molecular scale in RITRACKS. The direct effect of radiations is simulated by introducing a slight modification of the existing particle transport algorithms, using the Binary-Encounter-Bethe model of ionization cross sections for each molecular orbitals of DNA. The simulation of radiation chemistry is done by a step-by-step diffusion-reaction program based on the Green's functions of the diffusion equation]. This approach is also used to simulate the indirect effect of ionizing radiation on DNA. The software can be installed independently on PC and tablets using the Windows operating system and does not require any coding from the user. It includes a Graphic User Interface (GUI) and a 3D OpenGL visualization interface. The calculations are executed simultaneously (in parallel) on multiple CPUs. The main features of the software will be presented.

  17. A study on vapor explosions

    International Nuclear Information System (INIS)

    Takagi, N.; Shoji, M.

    1979-01-01

    An experimental study was carried out for vapor explosions of molten tin falling in water. For various initial metal temperatures and subcooling of water, transient pressure of the explosions, relative frequency of the explosions and the position where the explosions occur were measured in detail. The influence of ambient pressure was also investigated. From the results, it was concluded that the vapor explosion is closely related to the collapse of a vapor film around the molten metal. (author)

  18. Predicting Radiative Heat Transfer in Oxy-Methane Flame Simulations: An Examination of Its Sensitivities to Chemistry and Radiative Property Models

    Directory of Open Access Journals (Sweden)

    Hassan Abdul-Sater

    2015-01-01

    Full Text Available Measurements from confined, laminar oxy-methane flames at different O2/CO2 dilution ratios in the oxidizer are first reported with measurements from methane-air flames included for comparison. Simulations of these flames employing appropriate chemistry and radiative property modeling options were performed to garner insights into the experimental trends and assess prediction sensitivities to the choice of modeling options. The chemistry was modeled employing a mixture-fraction based approach, Eddy dissipation concept (EDC, and refined global finite rate (FR models. Radiative properties were estimated employing four weighted-sum-of-gray-gases (WSGG models formulated from different spectroscopic/model databases. The mixture fraction and EDC models correctly predicted the trends in flame length and OH concentration variations, and the O2, CO2, and temperature measurements outside the flames. The refined FR chemistry model predictions of CO2 and O2 deviated from their measured values in the flame with 50% O2 in the oxidizer. Flame radiant power estimates varied by less than 10% between the mixture fraction and EDC models but more than 60% between the different WSGG models. The largest variations were attributed to the postcombustion gases in the temperature range 500 K–800 K in the upper sections of the furnace which also contributed significantly to the overall radiative transfer.

  19. Simulating atmospheric composition over a South-East Asian tropical rainforest: performance of a chemistry box model

    Directory of Open Access Journals (Sweden)

    T. A. M. Pugh

    2010-01-01

    Full Text Available Atmospheric composition and chemistry above tropical rainforests is currently not well established, particularly for south-east Asia. In order to examine our understanding of chemical processes in this region, the performance of a box model of atmospheric boundary layer chemistry is tested against measurements made at the top of the rainforest canopy near Danum Valley, Malaysian Borneo. Multi-variate optimisation against ambient concentration measurements was used to estimate average canopy-scale emissions for isoprene, total monoterpenes and nitric oxide. The excellent agreement between estimated values and measured fluxes of isoprene and total monoterpenes provides confidence in the overall modelling strategy, and suggests that this method may be applied where measured fluxes are not available, assuming that the local chemistry and mixing are adequately understood. The largest contributors to the optimisation cost function at the point of best-fit are OH (29%, NO (22% and total peroxy radicals (27%. Several factors affect the modelled VOC chemistry. In particular concentrations of methacrolein (MACR and methyl-vinyl ketone (MVK are substantially overestimated, and the hydroxyl radical (OH concentration is substantially underestimated; as has been seen before in tropical rainforest studies. It is shown that inclusion of dry deposition of MACR and MVK and wet deposition of species with high Henry's Law values substantially improves the fit of these oxidised species, whilst also substantially decreasing the OH sink. Increasing OH production arbitrarily, through a simple OH recycling mechanism , adversely affects the model fit for volatile organic compounds (VOCs. Given the constraints on isoprene flux provided by measurements, a substantial decrease in the rate of reaction of VOCs with OH is the only remaining option to explain the measurement/model discrepancy for OH. A reduction in the isoprene+OH rate constant of 50%, in conjunction with

  20. Nanopowder synthesis based on electric explosion technology

    Science.gov (United States)

    Kryzhevich, D. S.; Zolnikov, K. P.; Korchuganov, A. V.; Psakhie, S. G.

    2017-10-01

    A computer simulation of the bicomponent nanoparticle formation during the electric explosion of copper and nickel wires was carried out. The calculations were performed in the framework of the molecular dynamics method using many-body potentials of interatomic interaction. As a result of an electric explosion of dissimilar metal wires, bicomponent nanoparticles having different stoichiometry and a block structure can be formed. It is possible to control the process of destruction and the structure of the formed bicomponent nanoparticles by varying the distance between the wires and the loading parameters.

  1. Evaluation of ferrocyanide/nitrate explosive hazard

    International Nuclear Information System (INIS)

    Cady, H.H.

    1992-06-01

    Los Alamos National Laboratory agreed to assist Pacific Northwest Laboratory in the Ferrocyanide Safety Evaluation Program by helping to evaluate the explosive hazard of several mixtures of simulated ferrocyanide waste-tank sludge containing sodium nitrite and sodium nitrate. This report is an evaluation of the small-scale safety tests used to assess the safety of these materials from an explosive point of view. These tests show that these materials are not initiated by mechanical insult, and they require an external heat source before any exothermic chemical reaction can be observed

  2. Steam explosion triggering and efficiency studies

    International Nuclear Information System (INIS)

    Buxton, L.D.; Nelson, L.S.; Benedick, W.B.

    1979-01-01

    A program at Sandia Laboratories to provide relevant data on the interaction of molten LWR core materials with water is described. Two different subtasks were established. The first was the performance of laboratory-scale experiments to investigate the ability to trigger steam explosions for realistic LWR core melt simulants under a wide range of initial conditions. The second was the performance of field-scale experiments to investigate the efficiency of converting the thermal energy of the melt into mechanical work in much larger steam explosions

  3. Complex chemistry

    International Nuclear Information System (INIS)

    Kim, Bong Gon; Kim, Jae Sang; Kim, Jin Eun; Lee, Boo Yeon

    2006-06-01

    This book introduces complex chemistry with ten chapters, which include development of complex chemistry on history coordination theory and Warner's coordination theory and new development of complex chemistry, nomenclature on complex with conception and define, chemical formula on coordination compound, symbol of stereochemistry, stereo structure and isomerism, electron structure and bond theory on complex, structure of complex like NMR and XAFS, balance and reaction on solution, an organo-metallic chemistry, biology inorganic chemistry, material chemistry of complex, design of complex and calculation chemistry.

  4. Core-Collapse Supernovae: Explosion dynamics, neutrinos and gravitational waves

    OpenAIRE

    Müller, Bernhard; Janka, Hans-Thomas; Marek, Andreas; Hanke, Florian; Wongwathanarat, Annop; Müller, Ewald

    2011-01-01

    The quest for the supernova explosion mechanism has been one of the outstanding challenges in computational astrophysics for several decades. Simulations have now progressed to a stage at which the solution appears close and neutrino and gravitational wave signals from self-consistent explosion models are becoming available. Here we focus one of the recent advances in supernova modeling, the inclusion of general relativity in multi-dimensional neutrino hydrodynamics simulations, and present t...

  5. Mathematical Chemistry

    OpenAIRE

    Trinajstić, Nenad; Gutman, Ivan

    2002-01-01

    A brief description is given of the historical development of mathematics and chemistry. A path leading to the meeting of these two sciences is described. An attempt is made to define mathematical chemistry, and journals containing the term mathematical chemistry in their titles are noted. In conclusion, the statement is made that although chemistry is an experimental science aimed at preparing new compounds and materials, mathematics is very useful in chemistry, among other things, to produc...

  6. Kiche: A simulation tool for kinetics of iodine chemistry in the containment of light water reactors under severe accident conditions (Contract research)

    International Nuclear Information System (INIS)

    Moriyama, Kiyofumi; Maruyama, Yu; Nakamura, Hideo

    2011-03-01

    An iodine chemistry simulation tool, Kiche, was developed for analyses of chemical kinetics relevant to iodine volatilization in the containment vessel of light water reactors (LWRs) during a severe accident. It consists of a Fortran code to solve chemical kinetics models, reaction databases written in plain text format, and peripheral tools to convert the reaction databases into Fortran codes to solve corresponding ordinary differential equation sets. Potential advantages of Kiche are the text format reaction database separated from the code that provides flexibility of the chemistry model, and, being a Fortran code which is relatively easily coupled with other Fortran codes such as severe accident analysis codes. This document describes the model, solution method, code structure, and examples of application of Kiche for simulation of experiments. The calculation results by the present model agreed well with the experimental data and it indicates the model properly includes the most important processes in the volatilization of iodine from irradiated iodide solutions with or without organic impurities. The appendixes give practical information for the usage of Kiche. (author)

  7. R-22 vapor explosions

    International Nuclear Information System (INIS)

    Anderson, R.P.; Armstrong, D.R.

    1977-01-01

    Previous experimental and theoretical studies of R-22 vapor explosions are reviewed. Results from two experimental investigations of vapor explosions in a medium scale R-22/water system are reported. Measurements following the drop of an unrestrained mass of R-22 into a water tank demonstrated the existence of two types of interaction behavior. Release of a constrained mass of R-22 beneath the surface of a water tank improved the visual resolution of the system thus allowing identification of two interaction mechansims: at low water temperatures, R-22/water contact would produce immediate violent boiling; at high water temperatures a vapor film formed around its R-22 as it was released, explosions were generated by a surface wave which initiated at a single location and propagated along the vapor film as a shock wave. A new vapor explosion model is proposed, it suggests explosions are the result of a sequence of three independent steps: an initial mixing phase, a trigger and growth phase, and a mature phase where a propagating shock wave accelerates the two liquids into a collapsing vapor layer causing a high velocity impact which finely fragments and intermixes the two liquids

  8. Magnetorotational Explosions of Core-Collapse Supernovae

    Directory of Open Access Journals (Sweden)

    Gennady S. Bisnovatyi-Kogan

    2014-12-01

    Full Text Available Core-collapse supernovae are accompanied by formation of neutron stars. The gravitation energy is transformed into the energy of the explosion, observed as SN II, SN Ib,c type supernovae. We present results of 2-D MHD simulations, where the source of energy is rotation, and magnetic eld serves as a "transition belt" for the transformation of the rotation energy into the energy of the explosion. The toroidal part of the magnetic energy initially grows linearly with time due to dierential rotation. When the twisted toroidal component strongly exceeds the poloidal eld, magneto-rotational instability develops, leading to a drastic acceleration in the growth of magnetic energy. Finally, a fast MHD shock is formed, producing a supernova explosion. Mildly collimated jet is produced for dipole-like type of the initial field. At very high initial magnetic field no MRI development was found.

  9. Seismic coupling of nuclear explosions. Volume 2

    Energy Technology Data Exchange (ETDEWEB)

    Larson, D B [ed.; Defense Advanced Research Projects Agency, Arlington, VA (United States)

    1989-12-31

    The new Giant Magnet Experimental Facility employing digital recording of explosion induced motion has been constructed and successfully tested. Particle velocity and piezoresistance gage responses can be measured simultaneously thus providing the capability for determining the multi-component stress-strain history in the test material. This capability provides the information necessary for validation of computer models used in simulation of nuclear underground testing, chemical explosion testing, dynamic structural response, earth penetration response, and etc. This report discusses fully coupled and cavity decoupled explosions of the same energy (0.622 kJ) were carried out as experiments to study wave propagation and attenuation in polymethylmethacrylate (PMMA). These experiments produced particle velocity time histories at strains from 2 {times} 10{sup {minus}3} to as low as 5.8 {times} 10{sup {minus}6}. Other experiments in PMMA, reported recently by Stout and Larson{sup 8} provide additional particle velocity data to strains of 10{sup {minus}1}.

  10. Verification and Validation (V&V) Methodologies for Multiphase Turbulent and Explosive Flows. V&V Case Studies of Computer Simulations from Los Alamos National Laboratory GMFIX codes

    Science.gov (United States)

    Dartevelle, S.

    2006-12-01

    Large-scale volcanic eruptions are inherently hazardous events, hence cannot be described by detailed and accurate in situ measurements; hence, volcanic explosive phenomenology is inadequately constrained in terms of initial and inflow conditions. Consequently, little to no real-time data exist to Verify and Validate computer codes developed to model these geophysical events as a whole. However, code Verification and Validation remains a necessary step, particularly when volcanologists use numerical data for mitigation of volcanic hazards as more often performed nowadays. The Verification and Validation (V&V) process formally assesses the level of 'credibility' of numerical results produced within a range of specific applications. The first step, Verification, is 'the process of determining that a model implementation accurately represents the conceptual description of the model', which requires either exact analytical solutions or highly accurate simplified experimental data. The second step, Validation, is 'the process of determining the degree to which a model is an accurate representation of the real world', which requires complex experimental data of the 'real world' physics. The Verification step is rather simple to formally achieve, while, in the 'real world' explosive volcanism context, the second step, Validation, is about impossible. Hence, instead of validating computer code against the whole large-scale unconstrained volcanic phenomenology, we rather suggest to focus on the key physics which control these volcanic clouds, viz., momentum-driven supersonic jets and multiphase turbulence. We propose to compare numerical results against a set of simple but well-constrained analog experiments, which uniquely and unambiguously represent these two key-phenomenology separately. Herewith, we use GMFIX (Geophysical Multiphase Flow with Interphase eXchange, v1.62), a set of multiphase- CFD FORTRAN codes, which have been recently redeveloped to meet the strict

  11. Novel high explosive compositions

    Science.gov (United States)

    Perry, D.D.; Fein, M.M.; Schoenfelder, C.W.

    1968-04-16

    This is a technique of preparing explosive compositions by the in-situ reaction of polynitroaliphatic compounds with one or more carboranes or carborane derivatives. One or more polynitroaliphatic reactants are combined with one or more carborane reactants in a suitable container and mixed to a homogeneous reaction mixture using a stream of inert gas or conventional mixing means. Ordinarily the container is a fissure, crack, or crevice in which the explosive is to be implanted. The ratio of reactants will determine not only the stoichiometry of the system, but will effect the quality and quantity of combustion products, the explosive force obtained as well as the impact sensitivity. The test values can shift with even relatively slight changes or modifications in the reaction conditions. Eighteen illustrative examples accompany the disclosure. (46 claims)

  12. Effects of simulated acid rain on soil and soil solution chemistry in a monsoon evergreen broad-leaved forest in southern China.

    Science.gov (United States)

    Qiu, Qingyan; Wu, Jianping; Liang, Guohua; Liu, Juxiu; Chu, Guowei; Zhou, Guoyi; Zhang, Deqiang

    2015-05-01

    Acid rain is an environmental problem of increasing concern in China. In this study, a laboratory leaching column experiment with acid forest soil was set up to investigate the responses of soil and soil solution chemistry to simulated acid rain (SAR). Five pH levels of SAR were set: 2.5, 3.0, 3.5, 4.0, and 4.5 (as a control, CK). The results showed that soil acidification would occur when the pH of SAR was ≤3.5. The concentrations of NO₃(-)and Ca(2+) in the soil increased significantly when the pH of SAR fell 3.5. The concentration of SO₄(2-) in the soil increased significantly when the pH of SAR was soil solution chemistry became increasingly apparent as the experiment proceeded (except for Na(+) and dissolved organic carbon (DOC)). The net exports of NO₃(-), SO₄(2-), Mg(2+), and Ca(2+) increased about 42-86% under pH 2.5 treatment as compared to CK. The Ca(2+) was sensitive to SAR, and the soil could release Ca(2+) through mineral weathering to mitigate soil acidification. The concentration of exchangeable Al(3+) in the soil increased with increasing the acidity of SAR. The releases of soluble Al and Fe were SAR pH dependent, and their net exports under pH 2.5 treatment were 19.6 and 5.5 times, respectively, higher than that under CK. The net export of DOC was reduced by 12-29% under SAR treatments as compared to CK. Our results indicate the chemical constituents in the soil are more sensitive to SAR than those in the soil solution, and the effects of SAR on soil solution chemistry depend not only on the intensity of SAR but also on the duration of SAR addition. The soil and soil solution chemistry in this region may not be affected by current precipitation (pH≈4.5) in short term, but the soil and soil leachate chemistry may change dramatically if the pH of precipitation were below 3.5 and 3.0, respectively.

  13. High-nitrogen explosives

    Energy Technology Data Exchange (ETDEWEB)

    Naud, D. (Darren); Hiskey, M. A. (Michael A.); Kramer, J. F. (John F.); Bishop, R. L. (Robert L.); Harry, H. H. (Herbert H.); Son, S. F. (Steven F.); Sullivan, G. K. (Gregg K.)

    2002-01-01

    The syntheses and characterization of various tetrazine and furazan compounds offer a different approach to explosives development. Traditional explosives - such as TNT or RDX - rely on the oxidation of the carbon and hydrogen atoms by the oxygen carrying nitro group to produce the explosive energy. High-nitrogen compounds rely instead on large positive heats of formation for that energy. Some of these high-nitrogen compounds have been shown to be less sensitive to initiation (e.g. by impact) when compared to traditional nitro-containing explosives of similar performances. Using the precursor, 3,6-bis-(3,5-dimethylpyrazol-1-yl)-s-tetrazine (BDT), several useful energetic compounds based on the s-tetrazine system have been synthesized and studied. The compound, 3,3{prime}-azobis(6-amino-s-tetrazine) or DAAT, detonates as a half inch rate stick despite having no oxygen in the molecule. Using perfluoroacetic acid, DAAT can be oxidized to give mixtures of N-oxide isomers (DAAT03.5) with an average oxygen content of about 3.5. This energetic mixture burns at extremely high rates and with low dependency on pressure. Another tetrazine compound of interest is 3,6-diguanidino-s-tetrazine(DGT) and its dinitrate and diperchlorate salts. DGT is easily synthesized by reacting BDT with guanidine in methanol. Using Caro's acid, DGT can be further oxidized to give 3,6-diguanidino-s-tetrazine-1,4-di-N-oxide (DGT-DO). Like DGT, the di-N-oxide can react with nitric acid or perchloric acid to give the dinitrate and the diperchlorate salts. The compounds, 4,4{prime}-diamino-3,3{prime}-azoxyfurazan (DAAF) and 4,4{prime}-diamino-3,3{prime}-azofurazan (DAAzF), may have important future roles in insensitive explosive applications. Neither DAAF nor DAAzF can be initiated by laboratory impact drop tests, yet both have in some aspects better explosive performances than 1,3,5-triamino-2,4,6-trinitrobenzene TATB - the standard of insensitive high explosives. The thermal stability of DAAz

  14. Explosive material treatment in particular the explosive compaction of powders

    International Nuclear Information System (INIS)

    Pruemmer, R.

    1985-01-01

    The constructive use of explosives in the last decades has led to new procedures in manufacturing techniques. The most important of these are explosive forming and cladding, the latter especially for the production of compound materials. The method of explosive compaction has the highest potential for further innovation. Almost theoretical densities are achievable in the green compacts as the pressure released by detonating explosives are very high. Also, the production of new conditions of materials (metastable high pressure phases) is possible. (orig.) [de

  15. 75 FR 1085 - Commerce in Explosives; List of Explosive Materials (2009R-18T)

    Science.gov (United States)

    2010-01-08

    ... sensitive slurry and water gel explosives. Blasting caps. Blasting gelatin. Blasting powder. BTNEC [bis.... Explosive conitrates. Explosive gelatins. Explosive liquids. Explosive mixtures containing oxygen-releasing... powder. Fulminate of mercury. Fulminate of silver. Fulminating gold. Fulminating mercury. Fulminating...

  16. 75 FR 70291 - Commerce in Explosives; List of Explosive Materials (2010R-27T)

    Science.gov (United States)

    2010-11-17

    ..., including non-cap sensitive slurry and water gel explosives. Blasting caps. Blasting gelatin. Blasting.... Explosive conitrates. Explosive gelatins. Explosive liquids. Explosive mixtures containing oxygen-releasing... powder. Fulminate of mercury. Fulminate of silver. Fulminating gold. Fulminating mercury. Fulminating...

  17. Simulation of CO and NO emissions in a SI engine using a 0D coherent flame model coupled with a tabulated chemistry approach

    International Nuclear Information System (INIS)

    Bougrine, S.; Richard, S.; Michel, J.-B.; Veynante, D.

    2014-01-01

    Highlights: • A new 0D combustion model (CFM1D-TC) based on a tabulation approach is proposed. • Complex chemistry calculations are used to deduce composition and relaxation times. • NO and CO exponentially relax from a perturbed state to the equilibrium state. • The new model is implemented in an engine simulation software. • Validations are performed by comparison with a wide range of experimental data. - Abstract: Environmental issues stimulate the elaboration of new powertrain systems and fuels for transport as an essential priority to decrease air pollution and green house gases emissions. Developments ranging from architecture definition to engine control and calibration are today increasingly performed using complete vehicle simulators running close to real times. The challenge for engineers is therefore to develop models able to accurately reproduce the engine response without altering the CPU efficiency of the simulator. For this purpose, 0-dimensional models are commonly used to describe combustion processes in engine combustion chambers. This paper extends a 0-dimensional coherent flame model (CFM), called CFM1D, to incorporate chemical effects related to the fuel composition and thermodynamic conditions at low computational costs. Improvements are carried out integrating the NO relaxation approach (NORA) based on a priori homogeneous reactor computations and initially developed for 3D simulations to describe post-oxidation processes in the burnt gases. In this work, this method is extended to the modeling of CO production and oxidation leading to the CORA (CO Relaxation Approach) model. Both NO and CO reaction rates are therefore written as linear relaxations towards their equilibrium mass fraction values Y k eq (where k stands for NO or CO) within a characteristic time τ k . In this approach, Y k eq and τ k are tabulated as functions of equivalence ratio, fresh gases dilution rate by burnt gases, pressure and enthalpy. The resulting new

  18. Explosive composition containing water

    Energy Technology Data Exchange (ETDEWEB)

    Cattermole, G.R.; Lyerly, W.M.; Cummings, A.M.

    1971-11-26

    This addition to Fr. 1,583,223, issued 31 May 1968, describes an explosive composition containing a water in oil emulsion. The composition contains an oxidizing mineral salt, a nitrate base salt as sensitizer, water, an organic fuel, a lipophilic emulsifier, and incorporates gas bubbles. The composition has a performance which is improved over and above the original patent.

  19. 75 FR 5545 - Explosives

    Science.gov (United States)

    2010-02-03

    ... the Storage of Ammonium Nitrate. OSHA subsequently made several minor revisions to the standard (37 FR... explosives; storing ammonium nitrate; and storing small arms ammunition, small arms primers, and small arms..., which is extremely widespread, causes lung disease, silicosis and lung cancer. Terminating the...

  20. New slurry explosives

    Energy Technology Data Exchange (ETDEWEB)

    Kale, D.C.

    1982-12-01

    Mining engineers will soon have an additional 2 or 3 types of explosives which increase rock yield without increasing cost. A new variety of Ammonium Nitrate and Fuel Oil (ANFO), which is much heavier and more powerful, is being introduced in the US. New types of NCN (nitrocarbonitrate) blasting agents have also been developed.

  1. Chemistry Notes

    Science.gov (United States)

    School Science Review, 1976

    1976-01-01

    Described are eight chemistry experiments and demonstrations applicable to introductory chemistry courses. Activities include: measure of lattice enthalpy, Le Chatelier's principle, decarboxylation of soap, use of pocket calculators in pH measurement, and making nylon. (SL)

  2. Chemistry Dashboard

    Science.gov (United States)

    The Chemistry Dashboard is part of a suite of dashboards developed by EPA to help evaluate the safety of chemicals. The Chemistry Dashboard provides access to a variety of information on over 700,000 chemicals currently in use.

  3. Combinatorial chemistry

    DEFF Research Database (Denmark)

    Nielsen, John

    1994-01-01

    An overview of combinatorial chemistry is presented. Combinatorial chemistry, sometimes referred to as `irrational drug design,' involves the generation of molecular diversity. The resulting chemical library is then screened for biologically active compounds.......An overview of combinatorial chemistry is presented. Combinatorial chemistry, sometimes referred to as `irrational drug design,' involves the generation of molecular diversity. The resulting chemical library is then screened for biologically active compounds....

  4. Aquatic Chemistry

    International Nuclear Information System (INIS)

    Kim, Dong Yeun; Kim, Oh Sik; Kim, Chang Guk; Park, Cheong Gil; Lee, Gwi Hyeon; Lee, Cheol Hui

    1987-07-01

    This book deals aquatic chemistry, which treats water and environment, chemical kinetics, chemical balance like dynamical characteristic, and thermodynamics, acid-base chemistry such as summary, definition, kinetics, and PH design for mixture of acid-base chemistry, complex chemistry with definition, and kinetics, precipitation and dissolution on summary, kinetics of precipitation and dissolution, and balance design oxidation and resolution with summary, balance of oxidation and resolution.

  5. Positronium chemistry

    CERN Document Server

    Green, James

    1964-01-01

    Positronium Chemistry focuses on the methodologies, reactions, processes, and transformations involved in positronium chemistry. The publication first offers information on positrons and positronium and experimental methods, including mesonic atoms, angular correlation measurements, annihilation spectra, and statistical errors in delayed coincidence measurements. The text then ponders on positrons in gases and solids. The manuscript takes a look at the theoretical chemistry of positronium and positronium chemistry in gases. Topics include quenching, annihilation spectrum, delayed coincidence

  6. Modeling interactive effects of Pb contamination, Ca"2"+ and Mg"2"+ on passivity of alloy 800 in simulated crevice chemistries at high temperature

    International Nuclear Information System (INIS)

    Lu, Baotong

    2015-01-01

    Highlights: • The capability of Pb impurity degrading the passivity of alloy 800 in high temperature water is much stronger than those of dissolved Ca/Mg salts. • The interactive effects of Pb-impurities and Ca/Mg salts on the passivity are likely a result competitive adsorption. • A phenomenological model to interpret the interactive effect of Pb-impurities and Ca/Mg salts on the passivity. - Abstract: A phenomenological model is postulated to interpret the interactive impacts of dissolved Pb contamination, Ca"2"+ and Mg"2"+ on passivity of Alloy 800 in simulated crevice chemistries at 300 °C. Passivity degradation is characterized by the retarded dehydration during passivation and increased donor density in passive film. Ca"2"+ and Mg"2"+ can cause the passivity degradation in the Pb-free chemistries but, if the Pb-contamination concentration exceeds a critical value, would reduce the detrimental effect of Pb-contamination. This behavior may be related to the extremely strong adsorption capacity of Pb contamination. Finally, the applications in the water management strategy of nuclear power plants are discussed.

  7. Surface energy of explosive nanoparticles

    Science.gov (United States)

    Pineau, Nicolas; Bidault, Xavier; Soulard, Laurent

    2017-06-01

    Recent experimental studies show that nanostructuration has a substantial impact on the detonation of high explosives: a nanostructured one leads to smaller nanodiamonds than a microstructured one. Whether it comes from a higher surface energy or from porosity, the origin of these different behaviors must be investigated. The surface energy of TATB nanoparticles with a radius from 2 nm upto 60 nm has been determined by means of ReaxFF-based simulations. Then, using the Rankine-Hugoniot relations and the equation of states of the bulk material, the contribution of this excess energy to the heating of a shock-compressed nanostructured (and porous) material is evaluated and compared to the thermal effect due to its porosity collapse. A maximum temperature increase of 50 K is found for 4-nm nanoparticles, which remains negligible when compared to the few hundred degrees induced by the compaction work.

  8. Automated quantum chemistry based molecular dynamics simulations of electron ionization induced fragmentations of the nucleobases Uracil, Thymine, Cytosine, and Guanine.

    Science.gov (United States)

    Grimme, Stefan; Bauer, Christopher Alexander

    2015-01-01

    The gas-phase decomposition pathways of electron ionization (EI)-induced radical cations of the nucleobases uracil, thymine, cytosine, and guanine are investigated by means of mixed quantum-classical molecular dynamics. No preconceived fragmentation channels are used in the calculations. The results compare well to a plethora of experimental and theoretical data for these important biomolecules. With our combined stochastic and dynamic approach, one can access in an unbiased way the energetically available decomposition mechanisms. Additionally, we are able to separate the EI mass spectra of different tautomers of cytosine and guanine. Our method (previously termed quantum chemistry electron ionization mass spectra) reproduces free nucleobase experimental mass spectra well and provides detailed mechanistic in-sight into high-energy unimolecular decomposition processes.

  9. Pre-shot simulations of far-field ground motion for the Source Physics Experiment (SPE) Explosions at the Climax Stock, Nevada National Security Site: SPE2

    Energy Technology Data Exchange (ETDEWEB)

    Mellors, R J; Rodgers, A; Walter, W; Ford, S; Xu, H; Matzel, E; Myers, S; Petersson, N A; Sjogreen, B; Hauk, T; Wagoner, J

    2011-10-18

    The Source Physics Experiment (SPE) is planning a 1000 kg (TNT equivalent) shot (SPE2) at the Nevada National Security Site (NNSS) in a granite borehole at a depth (canister centroid) of 45 meters. This shot follows an earlier shot of 100 kg in the same borehole at a depth 60 m. Surrounding the shotpoint is an extensive array of seismic sensors arrayed in 5 radial lines extending out 2 km to the north and east and approximately 10-15 to the south and west. Prior to SPE1, simulations using a finite difference code and a 3D numerical model based on the geologic setting were conducted, which predicted higher amplitudes to the south and east in the alluvium of Yucca Flat along with significant energy on the transverse components caused by scattering within the 3D volume along with some contribution by topographic scattering. Observations from the SPE1 shot largely confirmed these predictions although the ratio of transverse energy relative to the vertical and radial components was in general larger than predicted. A new set of simulations has been conducted for the upcoming SPE2 shot. These include improvements to the velocity model based on SPE1 observations as well as new capabilities added to the simulation code. The most significant is the addition of a new source model within the finite difference code by using the predicted ground velocities from a hydrodynamic code (GEODYN) as driving condition on the boundaries of a cube embedded within WPP which provides a more sophisticated source modeling capability linked directly to source site materials (e.g. granite) and type and size of source. Two sets of SPE2 simulations are conducted, one with a GEODYN source and 3D complex media (no topography node spacing of 5 m) and one with a standard isotropic pre-defined time function (3D complex media with topography, node spacing of 5 m). Results were provided as time series at specific points corresponding to sensor locations for both translational (x,y,z) and rotational

  10. Forensic Chemistry

    Science.gov (United States)

    Bell, Suzanne

    2009-07-01

    Forensic chemistry is unique among chemical sciences in that its research, practice, and presentation must meet the needs of both the scientific and the legal communities. As such, forensic chemistry research is applied and derivative by nature and design, and it emphasizes metrology (the science of measurement) and validation. Forensic chemistry has moved away from its analytical roots and is incorporating a broader spectrum of chemical sciences. Existing forensic practices are being revisited as the purview of forensic chemistry extends outward from drug analysis and toxicology into such diverse areas as combustion chemistry, materials science, and pattern evidence.

  11. Gas gun experiments and numerical simulations on the HMX-based explosive PBX 9501 in the overdriven 30 to 120 GPa pressure regime

    Science.gov (United States)

    Pittman, E. R.; Gustavsen, R. L.; Hagelberg, C. R.; Schmidt, J. H.

    2017-06-01

    The focus of this set of experiments is the development of data on the Hugoniot for the overdriven products equation of state (EOS) of PBX 9501 (95 weight % HMX, 5 weight % plastic binder) and to extend data from which current computational EOS models draw. This series of shots was conducted using the two-stage gas-guns at Los Alamos and aimed to gather data in the 30 to 120 GPa pressure regime. Experiments were simulated using FLAG, a Langrangian multiphysics code, using a one-dimensional setup which employs the Wescott Stewart Davis (WSD) reactive burn model. Prior to this study, data did not extend above 90 GPa, so the new data allowed the model to be re-evaluated. A comparison of the simulations with the experimental data shows that the model fits well below 80 GPa. However, the model did not fall within the error bars of the data for higher pressures. This is an indication that the PBX 9501 overdriven EOS products model could be modified to better match the data.

  12. Neutron albedo effects of underground nuclear explosion

    International Nuclear Information System (INIS)

    Yang Bo; Ying Yangjun; Li Jinhong; Bai Yun

    2013-01-01

    The neutron field distribution is affected by the surrounding medium in the underground nuclear explosion. It will influence the radiation chemical diagnosis. By Monte Carlo simulation, the fuel burnup induced by device and neutron albedo was calculated. The analysis method of albedo effect on radiation chemical diagnosis result under special environment was proposed. Neutron albedo should be considered when capture reaction burnup fraction is used, and then correct analysis can be carried out on the nuclear device.The neutron field distribution is affected by the surrounding medium in the underground nuclear explosion. It will influence the radiation chemical diagnosis. By Monte Carlo simulation, the fuel burnup induced by device and neutron albedo was calculated. The analysis method of albedo effect on radiation chemical diagnosis result under special environment was proposed. Neutron albedo should be considered when capture reaction burnup fraction is used, and then correct analysis can be carried out on the nuclear device. (authors)

  13. Asymmetric explosion of core-collapse supernovae

    International Nuclear Information System (INIS)

    Kazeroni, Remi

    2016-01-01

    A core-collapse supernova represents the ultimate stage of the evolution of massive stars.The iron core contraction may be followed by a gigantic explosion which gives birth to a neutron star.The multidimensional dynamics of the innermost region, during the first hundreds milliseconds, plays a decisive role on the explosion success because hydrodynamical instabilities are able to break the spherical symmetry of the collapse. Large scale transverse motions generated by two instabilities, the neutrino-driven convection and the Standing Accretion Shock Instability (SASI),increase the heating efficiency up to the point of launching an asymmetric explosion and influencing the birth properties of the neutron star. In this thesis, hydrodynamical instabilities are studied using numerical simulations of simplified models. These models enable a wide exploration of the parameter space and a better physical understanding of the instabilities, generally inaccessible to realistic models.The non-linear regime of SASI is analysed to characterize the conditions under which a spiral mode prevails and to assess its ability to redistribute angular momentum radially.The influence of rotation on the shock dynamics is also addressed. For fast enough rotation rates, a corotation instability overlaps with SASI and greatly impacts the dynamics. The simulations enable to better constrain the effect of non-axisymmetric modes on the angular momentum budget of the iron core collapsing into a neutron star. SASI may under specific conditions spin up or down the pulsar born during the explosion. Finally, an idealised model of the heating region is studied to characterize the non-linear onset of convection by perturbations such as those produced by SASI or pre-collapse combustion inhomogeneities. The dimensionality issue is examined to stress the beneficial consequences of the three-dimensional dynamics on the onset of the explosion. (author) [fr

  14. Dimethylsulfide Chemistry: Annual, Seasonal, and Spatial Impacts on Sulfate

    Science.gov (United States)

    We incorporated oceanic emissions and atmospheric chemistry of dimethylsulfide (DMS) into the hemispheric Community Multiscale Air Quality model and performed annual model simulations without and with DMS chemistry. The model without DMS chemistry predicts higher concentrations o...

  15. Radioactive Beam Measurements to Probe Stellar Explosions

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Michael Scott [ORNL

    2010-01-01

    Unique beams of unstable nuclei from the Holi eld Radioactive Ion Beam Facility at Oak Ridge National Laboratory are being used to measure the thermonuclear reactions that occur in novae, X-ray bursts, and supernovae. The astrophysical impact of these measurements is determined by synergistic nuclear data evaluations and element synthesis calculations. Results of recent measurements and explosion simulations are brie y described, along with future plans and software research tools for the community.

  16. The associated particle method explosives detection technology

    International Nuclear Information System (INIS)

    An Li; Chen Yuan; Guo Haiping; Zheng Pu; Wang Xinhua; He Tie; Mu Yunfeng; Yang Xiaofei; Zhu Chuanxin

    2009-01-01

    This article introduces the basic principle of associated alpha particles technique for explosives' inspection and the measurement system. The characteristic prompt gamma-rays come from water, graphite, liquid nitrogen, ammonium nitrate, melamine and simulated samples induced by D-T neutron from generator were gained by single alpha particles detector and gamma-ray detector. The complex gamma-ray spectra were deconvolved. The element ratio between the experiment and chemics molecular formula is agreement in 10%. (authors)

  17. Gas pressure from a nuclear explosion in oil shale

    International Nuclear Information System (INIS)

    Taylor, R.W.

    1975-01-01

    The quantity of gas and the gas pressure resulting from a nuclear explosion in oil shale is estimated. These estimates are based on the thermal history of the rock during and after the explosion and the amount of gas that oil shale releases when heated. It is estimated that for oil shale containing less than a few percent of kerogen the gas pressure will be lower than the hydrostatic pressure. A field program to determine the effects of nuclear explosions in rocks that simulate the unique features of oil shale is recommended. (U.S.)

  18. On the prompt identification of traces of explosives

    Science.gov (United States)

    Trobajo, M. T.; López-Cabeceira, M. M.; Carriegos, M. V.; Díez-Machío, H.

    2014-12-01

    Some recent results in the use of Raman spectroscopy for recognition of explosives are reviewed. Experimental study using spectra data base has been developed. In order to simulate a more real situation, both blank substances and explosives substances have been considered in this research. Statistic classification techniques have been performed. Estimations of prediction errors were obtained by cross-validation methods. These results can be applied in airport security systems in order to prevent terror acts (by the detection of explosive/flammable substances).

  19. A strategy for the application of steam explosion codes to reactor analysis

    International Nuclear Information System (INIS)

    Moriyama, Kiyofumi; Nakamura, Hideo

    2006-01-01

    A technical view on the strategy for the application of steam explosion codes for plant scale analysis is described. It includes assumption of triggering at the time of peak premixed melt mass, tuning of the explosion model on typical alumina steam explosion data, consideration of void and solidification effects as primary mechanism to limit the premixed mass and explosion energetics, choice of simple heat partition models affecting evaporation. The view was developed through experiences in development, verification and application of a steam explosion simulation code, JASMINE, at Japan Atomic Energy Agency (JAEA), as well as participation in OECD SERENA Phase-1 program. (author)

  20. Analysis of ventilation systems subjected to explosive transients: far-field analysis

    International Nuclear Information System (INIS)

    Tang, P.K.; Andrae, R.W.; Bolstad, J.W.; Duerre, K.H.; Gregory, W.S.

    1981-11-01

    Progress in developing a far-field explosion simulation computer code is outlined. The term far-field implies that this computer code is suitable for modeling explosive transients in ventilation systems that are far removed from the explosive event and are rather insensitive to the particular characteristics of the explosive event. This type of analysis is useful when little detailed information is available and the explosive event is described parametrically. The code retains all the features of the TVENT code and allows completely compressible flow with inertia and choking effects. Problems that illustrate the capabilities and limitations of the code are described

  1. Chemistry of high-energy materials. 2. ed.

    Energy Technology Data Exchange (ETDEWEB)

    Klapoetke, Thomas M. [Munich Univ. (Germany). Chair of Inorganic Chemistry; Maryland Univ., College Park, MD (United States). Center of Energetic Concepts Development (CECD)

    2012-07-01

    This graduate-level textbook treats the basic chemistry of high energy materials - primary and secondary explosives, propellants, rocket fuel and pyrotechnics - and provides a review of new research developments. Applications in both military and civil fields are discussed. The book also offers new insights into ''green'' chemistry requirements and strategies for military applications.

  2. Services Textbook of Explosives

    Science.gov (United States)

    1972-03-01

    the propagation in such systems of the detonation wave which had been observed in 1881 by Berthelot and Vieille and by Mallard and le Chatelier . In...detonation, Berthelot and Le Chatelier , Dautrich 4 - 63: Calorometric value 4 -- 66, Power of explosive, lead block, Trauzl 4 - 67- Ballistic pendulum 4...the principles of electric ignition were applied to this system also. 75. In 1890-91 Curtius first prepared lead, silver and mercury azides. The

  3. Anisotropic Rotational Diffusion Studied by Nuclear Spin Relaxation and Molecular Dynamics Simulation: An Undergraduate Physical Chemistry Laboratory

    Science.gov (United States)

    Fuson, Michael M.

    2017-01-01

    Laboratories studying the anisotropic rotational diffusion of bromobenzene using nuclear spin relaxation and molecular dynamics simulations are described. For many undergraduates, visualizing molecular motion is challenging. Undergraduates rarely encounter laboratories that directly assess molecular motion, and so the concept remains an…

  4. Irrigation of an established vineyard with winery cleaning agent solution (simulated winery wastewater): vine growth, berry quality, and soil chemistry

    Science.gov (United States)

    The ability to use winery wastewater (WW) for irrigation purposes could be a beneficial to the wine industry. A major difficulty in studying WW use is its inconsistent availability and composition. As such, we applied four simulated WWs composed of salts from two main industrial cleaning agents, and...

  5. Explosive Leidenfrost droplets

    Science.gov (United States)

    Colinet, Pierre; Moreau, Florian; Dorbolo, Stéphane

    2017-11-01

    We show that Leidenfrost droplets made of an aqueous solution of surfactant undergo a violent explosion in a wide range of initial volumes and concentrations. This unexpected behavior turns out to be triggered by the formation of a gel-like shell, followed by a sharp temperature increase. Comparing a simple model of the radial surfactant distribution inside a spherical droplet with experiments allows highlighting the existence of a critical surface concentration for the shell to form. The temperature rise (attributed to boiling point elevation with surface concentration) is a key feature leading to the explosion, instead of the implosion (buckling) scenario reported by other authors. Indeed, under some conditions, this temperature increase is shown to be sufficient to trigger nucleation and growth of vapor bubbles in the highly superheated liquid bulk, stretching the surrounding elastic shell up to its rupture limit. The successive timescales characterizing this explosion sequence are also discussed. Funding sources: F.R.S. - FNRS (ODILE and DITRASOL projects, RD and SRA positions of P. Colinet and S. Dorbolo), BELSPO (IAP 7/38 MicroMAST project).

  6. Effect of process water chemistry and particulate mineralogy on model oilsands separation using a warm slurry extraction process simulation

    Energy Technology Data Exchange (ETDEWEB)

    S. Wik; B.D. Sparks; S. Ng; Y. Tu; Z. Li; K.H. Chung; L.S. Kotlyar [Syncrude Canada Ltd., Edmonton, AB (Canada). Edmonton Research Center

    2008-06-15

    Variability in ore composition and process parameters is known to affect bitumen recovery from natural oilsands. In this work, we extend our earlier investigations with model oilsands systems (MOS) to determine the effects of calcium, magnesium and bicarbonate ion concentrations in the process water and their interactions with 'active' solids such as: kaolinite, montmorillonite and ultra-fine silica. Our results demonstrate that solids mineralogy and decreasing particle size produce negative outcomes on bitumen recovery related to concomitant effects on bitumen droplet size during flotation. In some cases, certain process water chemistries were found to restore recovery, but clay concentration was the key factor. Naturally acidic oilsands are known to give poor bitumen recoveries. An MOS prepared with connate water at pH 2 responded in the same way. Comparison with a typical oilsands showed no significant differences in middlings pH and the large, negative effect on bitumen recovery was not reversed by higher caustic loading during separation. This result may be caused by irreversible co-flocculation of bitumen and mineral particles during preparation of the MOS and may reflect similar behavior in comparable natural samples. 29 refs., 20 figs., 1 tab.

  7. The effect of explosive percentage on underwater explosion energy release of hexanitrohexaazaisowurtzitane and octogen based aluminized explosives

    OpenAIRE

    Qingjie Jiao; Qiushi Wang; Jianxin Nie; Xueyong Guo; Wei Zhang; Wenqi Fan

    2018-01-01

    To control the explosion energy output by optimizing explosive components is a key requirement in a number of different application areas. The effect of different Al/O Ratio on underwater explosion of aluminized explosives has been studied detailedly. However, the effect of explosive percentage in the same Al/O Ratio is rarely researched, especially for Hexanitrohexaazaisowurtzitane (CL-20) based aluminized explosives. In this study, we performed the underwater explosion experiments with 1.2-...

  8. Evaluation of high-level waste vitrification feed preparation chemistry for an NCAW simulant, FY 1994: Alternate flowsheets (DRAFT)

    International Nuclear Information System (INIS)

    Smith, H.D.; Merz, M.D.; Wiemers, K.D.; Smith, G.L.

    1996-02-01

    High-level radioactive waste stored in tanks at the U.S. Department of Energy's (DOE's) Hanford Site will be pretreated to concentrate radioactive constituents and fed to the vitrification plant A flowsheet for feed preparation within the vitrification plant (based on the Hanford Waste Vitrification Plant (HWVP) design) called for HCOOH addition during the feed preparation step to adjust rheology and glass redox conditions. However, the potential for generating H 2 and NH 3 during treatment of high-level waste (HLW) with HCOOH was identified at Pacific Northwest Laboratory (PNL). Studies at the University of Georgia, under contract with Savannah River Technology Center (SRTC) and PNL, have verified the catalytic role of noble metals (Pd, Rh, Ru), present in the waste, in the generation of H 2 and NH 3 . Both laboratory-scale and pilot-scale studies at SRTC have documented the H 2 and NH 3 generation phenomenal Because H 2 and NH 3 may create hazardous conditions in the vessel vapor space and offgas system of a vitrification plant, reducing the H 2 generation rate and the NH 3 generation to the lowest possible levels consistent with desired melter feed characteristics is important. The Fiscal Year 1993 and 1994 studies were conducted with simulated (non-radioactive), pre-treated neutralized current acid waste (NCAW). Neutralized current acid waste is a high-level waste originating from the plutonium/uranium extraction (PUREX) plant that has been partially denitrated with sugar, neutralized with NaOH, and is presently stored in double-shell tanks. The non-radioactive simulant used for the present study includes all of the trace components found in the waste, or substitutes a chemically similar element for radioactive or very toxic species. The composition and simulant preparation steps were chosen to best simulate the chemical processing characteristics of the actual waste

  9. Products of Ozone-initiated Chemistry during 4-hour Exposures of Human Subjects in a Simulated Aircraft Cabin

    DEFF Research Database (Denmark)

    Weschler, Charles J.; Wisthaler, Armin; Tamás, Gyöngyi

    2006-01-01

    Proton-transfer-reaction mass spectrometry (PTR-MS) was used to examine organic compounds in the air of a simulated aircraft cabin under four conditions: low ozone, low air exchange rate; low ozone, high air exchange rate; high ozone, low air exchange rate; high ozone, high air exchange rate....... The results showed large differences in the chemical composition of the cabin air between the low and high ozone conditions. These differences were more pronounced at the low air exchange condition....

  10. Sensitivity to grid resolution in the ability of a chemical transport model to simulate observed oxidant chemistry under high-isoprene conditions

    Directory of Open Access Journals (Sweden)

    K. Yu

    2016-04-01

    Full Text Available Formation of ozone and organic aerosol in continental atmospheres depends on whether isoprene emitted by vegetation is oxidized by the high-NOx pathway (where peroxy radicals react with NO or by low-NOx pathways (where peroxy radicals react by alternate channels, mostly with HO2. We used mixed layer observations from the SEAC4RS aircraft campaign over the Southeast US to test the ability of the GEOS-Chem chemical transport model at different grid resolutions (0.25°  ×  0.3125°, 2°  ×  2.5°, 4°  ×  5° to simulate this chemistry under high-isoprene, variable-NOx conditions. Observations of isoprene and NOx over the Southeast US show a negative correlation, reflecting the spatial segregation of emissions; this negative correlation is captured in the model at 0.25°  ×  0.3125° resolution but not at coarser resolutions. As a result, less isoprene oxidation takes place by the high-NOx pathway in the model at 0.25°  ×  0.3125° resolution (54 % than at coarser resolution (59 %. The cumulative probability distribution functions (CDFs of NOx, isoprene, and ozone concentrations show little difference across model resolutions and good agreement with observations, while formaldehyde is overestimated at coarse resolution because excessive isoprene oxidation takes place by the high-NOx pathway with high formaldehyde yield. The good agreement of simulated and observed concentration variances implies that smaller-scale non-linearities (urban and power plant plumes are not important on the regional scale. Correlations of simulated vs. observed concentrations do not improve with grid resolution because finer modes of variability are intrinsically more difficult to capture. Higher model resolution leads to decreased conversion of NOx to organic nitrates and increased conversion to nitric acid, with total reactive nitrogen oxides (NOy changing little across model resolutions. Model concentrations in the

  11. Use of TOUGHREACT to Simulate Effects of Fluid Chemistry onInjectivity in Fractured Geothermal Reservoirs with High Ionic StrengthFluids

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Tianfu; Zhang, Guoxiang; Pruess, Karsten

    2005-02-09

    Recent studies suggest that mineral dissolution/precipitation and clay swelling effects could have a major impact on the performance of hot dry rock (HDR) and hot fractured rock (HFR) reservoirs. A major concern is achieving and maintaining adequate injectivity, while avoiding the development of preferential short-circuiting flow paths. A Pitzer ionic interaction model has been introduced into the publicly available TOUGHREACT code for solving non-isothermal multi-phase reactive geochemical transport problems under conditions of high ionic strength, expected in typical HDR and HFR systems. To explore chemically-induced effects of fluid circulation in these systems, we examine ways in which the chemical composition of reinjected waters can be modified to improve reservoir performance. We performed a number of coupled thermo-hydrologic-chemical simulations in which the fractured medium was represented by a one-dimensional MINC model (multiple interacting continua). Results obtained with the Pitzer activity coefficient model were compared with those using an extended Debye-Hueckel equation. Our simulations show that non-ideal activity effects can be significant even at modest ionic strength, and can have major impacts on permeability evolution in injection-production systems. Alteration of injection water chemistry, for example by dilution with fresh water, can greatly alter precipitation and dissolution effects, and can offer a powerful tool for operating hot dry rock and hot fractured rock reservoirs in a sustainable manner.

  12. Evaluation of HWVP feed preparation chemistry for an NCAW simulant -- Fiscal Year 1991: Evaluation of offgas generation, reductant requirements and thermal stability: Technical report

    International Nuclear Information System (INIS)

    Wiemers, K.D.; Langowski, M.H.; Powell, M.R.; Larson, D.E.

    1996-03-01

    The Hanford Waste Vitrification Plant (HWVP) is being designed for the Department of Energy to immobilize pretreated radioactive high-level waste and transuranic waste as glass for permanent disposal. Laboratory studies were conducted to characterize HWVP slurry chemistry during selected processing steps, using pretreated Neutralized Current Acid Waste (NCAW) simulant. Laboratory tests were designed to provide bases for determining the potential for hazardous gas generation, making chemical adjustments for glass redox control, and assessing the potential for rapid exothermic reactions of dried NCAW slurry. Offgas generation rates and the total moles of gas released as a function of selected pretreated NCAW components and process variables were measured. An emphasis was placed on identifying conditions that initiate significant H 2 generation. Glass redox measurements, using Fe +2 /ΣFe as an indicator of the glass oxidation state, were made to develop guidelines for HCOOH addition. Thermal analyses of dried NCAW simulant were conducted to assess the potential of a rapid uncontrollable exothermic reaction in the chemical processing cell tanks

  13. Modeling of very low frequency (VLF radio wave signal profile due to solar flares using the GEANT4 Monte Carlo simulation coupled with ionospheric chemistry

    Directory of Open Access Journals (Sweden)

    S. Palit

    2013-09-01

    Full Text Available X-ray photons emitted during solar flares cause ionization in the lower ionosphere (~60 to 100 km in excess of what is expected to occur due to a quiet sun. Very low frequency (VLF radio wave signals reflected from the D-region of the ionosphere are affected by this excess ionization. In this paper, we reproduce the deviation in VLF signal strength during solar flares by numerical modeling. We use GEANT4 Monte Carlo simulation code to compute the rate of ionization due to a M-class flare and a X-class flare. The output of the simulation is then used in a simplified ionospheric chemistry model to calculate the time variation of electron density at different altitudes in the D-region of the ionosphere. The resulting electron density variation profile is then self-consistently used in the LWPC code to obtain the time variation of the change in VLF signal. We did the modeling of the VLF signal along the NWC (Australia to IERC/ICSP (India propagation path and compared the results with observations. The agreement is found to be very satisfactory.

  14. Organic chemistry

    International Nuclear Information System (INIS)

    2003-08-01

    This book with sixteen chapter explains organic chemistry on linkage isomerism such as alkane, cycloalkane, alkene, aromatic compounds, stereo selective isomerization, aromatic compounds, stereo selective isomerization, organic compounds, stereo selective isomerization, organic halogen compound, alcohol, ether, aldehyde and ketone, carboxylic acid, dicarboxylic acid, fat and detergent, amino, carbohydrate, amino acid and protein, nucleotide and nucleic acid and spectroscopy, a polymer and medical chemistry. Each chapter has introduction structure and characteristic and using of organic chemistry.

  15. Radiation chemistry

    Energy Technology Data Exchange (ETDEWEB)

    None

    1973-07-01

    Research progress is reported on radiation chemistry of heavy elements that includes the following topics: radiation chemistry of plutonium in nitric acid solutions (spectrophotometric analysis and gamma radiolysis of Pu(IV) and Pu(VI) in nitric acid solution); EPR studies of intermediates formed in radiolytic reactions with aqueous medium; two-phase radiolysis and its effect on the distribution coefficient of plutonium; and radiation chemistry of nitric acid. (DHM)

  16. Technetium chemistry

    International Nuclear Information System (INIS)

    Burns, C.; Bryan, J.; Cotton, F.; Ott, K.; Kubas, G.; Haefner, S.; Barrera, J.; Hall, K.; Burrell, A.

    1996-01-01

    Technetium chemistry is a young and developing field. Despite the limited knowledge of its chemistry, technetium is the workhorse for nuclear medicine. Technetium is also a significant environmental concern because it is formed as a byproduct of nuclear weapons production and fission-power generators. Development of new technetium radio-pharmaceuticals and effective environmental control depends strongly upon knowledge of basic technetium chemistry. The authors performed research into the basic coordination and organometallic chemistry of technetium and used this knowledge to address nuclear medicine and environmental applications. This is the final report of a three-year Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL)

  17. Chemistry Technology

    Data.gov (United States)

    Federal Laboratory Consortium — Chemistry technology experts at NCATS engage in a variety of innovative translational research activities, including:Design of bioactive small molecules.Development...

  18. Surface analytical and electrochemical characterization of oxide films formed on Incoloy-800 and carbon steel in simulated secondary water chemistry conditions of PHWRs

    International Nuclear Information System (INIS)

    Rangarajan, S.; Sinu, C.; Balaji, V.; Narasimhan, S.V.

    2010-01-01

    The water chemistry in the Steam Generator (SG) Circuits of Indian Pressurized Heavy Water Reactors (PHWRs) is controlled by the all volatile treatment (AVT) procedure, wherein volatile amines are used to maintain the alkaline pH required for minimizing the corrosion of the structural materials. Earlier, Monel and morpholine were used as the Steam Generator material and the alkalizing agent respectively. However, currently they are replaced by Incoloy-800 and Ethanolamine (ETA). ETA was chosen because of its beneficial effects due to low pK b and K d values, loading behaviour on condensate polishing unit (CPU) and also on cost comparison with other amines. Since we have Incoloy-800 on the tube side and Carbon steel(CS) on the shell side in the SG circuits, efforts were taken to study the nature of the oxide films formed on these surfaces and to evaluate the corrosion resistance and electrochemical properties of the same, under simulated secondary water chemistry conditions of PHWRs containing different dissolved oxygen (DO) concentration. In this context, experiments were carried out by exposing finely polished CS and Incoloy -800 coupons to ETA based medium in the presence and absence of Hydrazine (pH: 9.2) at 240 o C under two different DO conditions (< 10 ppb and 200 ppb) for 24 hours. Oxide films formed under these conditions were characterized using SEM, Raman spectroscopy, electrochemical impedance, polarization and Mott-Schottky techniques. Further, studies at a controlled DO level ( < 10 ppb) were carried out for different time durations viz., 7- and 30- days. The composition, surface morphology, oxide thickness, resistance, type of semi-conductivity and defect density of the oxide films were evaluated and correlated with the DO levels and discussed elaborately in this paper. (author)

  19. Tc: chemistry and radiopharmaceuticals: a prospectus

    International Nuclear Information System (INIS)

    Tulip, T.H.

    1987-01-01

    The recent explosion in technetium chemistry evident in this symposium promises to continue unabated. As in the past, radiopharmaceutical applications will lead to new Tc chemistry. In this lecture the author will discuss those areas which appear most fertile based on chemical and radiopharmaceutical criteria. Among these will be new organometallic Tc chemistry (e.g., Tc(CNR) 6 cations), Tc complexes as metabolic tracers (e.g., Tc-analogs to FDG), and peptide-based Tc chelators (e.g., Tc-metallothionein)

  20. Large eddy simulation of spray and combustion characteristics with realistic chemistry and high-order numerical scheme under diesel engine-like conditions

    International Nuclear Information System (INIS)

    Zhou, Lei; Luo, Kai Hong; Qin, Wenjin; Jia, Ming; Shuai, Shi Jin

    2015-01-01

    Highlights: • MUSCL differencing scheme in LES method is used to investigate liquid fuel spray and combustion process. • Using MUSCL can accurately capture the gas phase velocity distribution and liquid spray features. • Detailed chemistry mechanism with a parallel algorithm was used to calculate combustion process. • Increasing oxygen concentration can decrease ignition delay time and flame LOL. - Abstract: The accuracy of large eddy simulation (LES) for turbulent combustion depends on suitably implemented numerical schemes and chemical mechanisms. In the original KIVA3V code, finite difference schemes such as QSOU (Quasi-second-order upwind) and PDC (Partial Donor Cell Differencing) cannot achieve good results or even computational stability when using coarse grids due to large numerical diffusion. In this paper, the MUSCL (Monotone Upstream-centered Schemes for Conservation Laws) differencing scheme is implemented into KIVA3V-LES code to calculate the convective term. In the meantime, Lu’s n-heptane reduced 58-species mechanisms (Lu, 2011) is used to calculate chemistry with a parallel algorithm. Finally, improved models for spray injection are also employed. With these improvements, the KIVA3V-LES code is renamed as KIVALES-CP (Chemistry with Parallel algorithm) in this study. The resulting code was used to study the gas–liquid two phase jet and combustion under various diesel engine-like conditions in a constant volume vessel. The results show that using the MUSCL scheme can accurately capture the spray shape and fuel vapor penetration using even a coarse grid, in comparison with the Sandia experimental data. Similarly good results are obtained for three single-component fuels, i-Octane (C8H18), n-Dodecanese (C12H26), and n-Hexadecane (C16H34) with very different physical properties. Meanwhile the improved methodology is able to accurately predict ignition delay and flame lift-off length (LOL) under different oxygen concentrations from 10% to 21

  1. Methodological study of the diffusion of interacting cations through clays. Application: experimental tests and simulation of coupled chemistry-diffusion transport of alkaline ions through a synthetical bentonite

    International Nuclear Information System (INIS)

    Melkior, Th.

    2000-01-01

    The subject of this work deals with the project of underground disposal of radioactive wastes in deep geological formations. It concerns the study of the migration of radionuclides through clays. In these materials, the main transport mechanism is assumed to be diffusion under natural conditions. Therefore, some diffusion experiments are conducted. With interacting solutes which present a strong affinity for the material, the duration of these tests will be too long, for the range of concentrations of interest. An alternative is to determine on one hand the geochemical retention properties using batch tests and crushed rock samples and, on the other hand, to deduce the transport parameters from diffusion tests realised with a non-interacting tracer, tritiated water. These data are then used to simulate the migration of the reactive elements with a numerical code which can deal with coupled chemistry-diffusion equations. The validity of this approach is tested by comparing the numerical simulations with the results of diffusion experiments of cations through a clay. The subject is investigated in the case of the diffusion of cesium, lithium and sodium through a compacted sodium bentonite. The diffusion tests are realised with the through-diffusion method. The comparison between the experimental results and the simulations shows that the latter tends to under estimate the propagation of the considered species. The differences could be attributed to surface diffusion and to a decrease of the accessibility to the sites of fixation of the bentonite, from the conditions of clay suspensions in batch tests to the situation of compacted samples. The influence of the experimental apparatus used during the diffusion tests on the results of the measurement has also been tested. It showed that these apparatus have to be taken into consideration when the experimental data are interpreted. A specific model has been therefore developed with the numerical code CASTEM 2000. (author)

  2. Combined quantum chemistry and Monte Carlo simulation of competitive adsorption of O{sub 2} and OH on Pt surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Li, Rui, E-mail: ruililcu@gmail.com [Department of Chemistry, Liaocheng University, Liaocheng 252059 (China); Li, Haibo; Xu, Shuling [Department of Chemistry, Liaocheng University, Liaocheng 252059 (China); Liu, Jifeng, E-mail: liujifeng111@gmail.com [Key Laboratory of Food Nutrition and Safety, Ministry of Education of China, Tianjin University of Science and Technology, Tianjin 300457 (China)

    2017-07-15

    Highlights: • Competitive adsorption of O{sub 2} and OH on different Pt surfaces was theoretically studied. • The adsorption energies of O{sub 2} and OH depend on the Pt surfaces and the adsorption sites. • The order of O{sub 2} adsorption efficiency was characterized. - Abstract: To obtain a microscopic explanation on the difference of oxygen reduction reaction activity on different Pt low index surfaces, we simulated competitive adsorptions of O{sub 2} and OH on four Pt low index surfaces. Firstly, all possible chemical adsorption configurations of the O{sub 2} and OH molecules on the three surfaces were acquired through density functional theory. The distribution of these configurations on the different surfaces was collected from Monte Carlo simulations. Our results demonstrated that the adsorption energy order of O{sub 2} on different surfaces was (110)(1 × 2) > (110) > (100) > (111) and that the adsorption energy order of the OH molecules on Pt surfaces was the same. Considering the competitive adsorption of O{sub 2} and OH on Pt surfaces, the final O{sub 2} adsorption efficiencies order of three surfaces was (111) > (110) > (100) > (110)(1 × 2), which was consistent with the experimental activities of oxygen reduction. Our study provided theoretical references for previous experimental studies and had important significance for the understanding of oxygen adsorption on Pt surfaces.

  3. Ion beam nanopatterning of III-V semiconductors: consistency of experimental and simulation trends within a chemistry-driven theory.

    Science.gov (United States)

    El-Atwani, O; Norris, S A; Ludwig, K; Gonderman, S; Allain, J P

    2015-12-16

    Several proposed mechanisms and theoretical models exist concerning nanostructure evolution on III-V semiconductors (particularly GaSb) via ion beam irradiation. However, making quantitative contact between experiment on the one hand and model-parameter dependent predictions from different theories on the other is usually difficult. In this study, we take a different approach and provide an experimental investigation with a range of targets (GaSb, GaAs, GaP) and ion species (Ne, Ar, Kr, Xe) to determine new parametric trends regarding nanostructure evolution. Concurrently, atomistic simulations using binary collision approximation over the same ion/target combinations were performed to determine parametric trends on several quantities related to existing model. A comparison of experimental and numerical trends reveals that the two are broadly consistent under the assumption that instabilities are driven by chemical instability based on phase separation. Furthermore, the atomistic simulations and a survey of material thermodynamic properties suggest that a plausible microscopic mechanism for this process is an ion-enhanced mobility associated with energy deposition by collision cascades.

  4. Explosive processes in nucleosynthesis

    International Nuclear Information System (INIS)

    Boyd, R.N.

    2002-01-01

    There are many explosive processes in nucleosynthesis: big bang nucleosynthesis, the rp-process, the γ-process, the ν-process, and the r-process. However, I will discuss just the rp-process and the r-process in detail, primarily because both seem to have been very active research areas of late, and because they have great potential for studies with radioactive nuclear beams. I will also discuss briefly the γ-process because of its inevitability in conjunction with the rp-process. (orig.)

  5. SLIFER measurement for explosive yield

    International Nuclear Information System (INIS)

    Bass, R.C.; Benjamin, B.C.; Miller, H.M.; Breding, D.R.

    1976-04-01

    This report describes the shorted location indicator by frequency of electrical resonance (SLIFER) system used at Sandia Laboratories for determination of explosive yield of under ground nuclear tests

  6. Zirconium hydride containing explosive composition

    Science.gov (United States)

    Walker, Franklin E.; Wasley, Richard J.

    1981-01-01

    An improved explosive composition is disclosed and comprises a major portion of an explosive having a detonation velocity between about 1500 and 10,000 meters per second and a minor amount of a donor additive comprising a non-explosive compound or mixture of non-explosive compounds which when subjected to an energy fluence of 1000 calories/cm.sup.2 or less is capable of releasing free radicals each having a molecular weight between 1 and 120. Exemplary donor additives are dibasic acids, polyamines and metal hydrides.

  7. Current organic chemistry

    National Research Council Canada - National Science Library

    1997-01-01

    Provides in depth reviews on current progress in the fields of asymmetric synthesis, organometallic chemistry, bioorganic chemistry, heterocyclic chemistry, natural product chemistry, and analytical...

  8. Long-term variations and trends in the simulation of the middle atmosphere 1980–2004 by the chemistry-climate model of the Meteorological Research Institute

    Directory of Open Access Journals (Sweden)

    M. Deushi

    2008-05-01

    Full Text Available A middle-atmosphere simulation of the past 25 years (from 1980 to 2004 has been performed with a chemistry-climate model (CCM of the Meteorological Research Institute (MRI under observed forcings of sea-surface temperature, greenhouse gases, halogens, volcanic aerosols, and solar irradiance variations. The dynamics module of MRI-CCM is a spectral global model truncated triangularly at a maximum wavenumber of 42 with 68 layers extending from the surface to 0.01 hPa (about 80 km, wherein the vertical spacing is 500 m from 100 to 10 hPa. The chemistry-transport module treats 51 species with 124 reactions including heterogeneous reactions. Transport of chemical species is based on a hybrid semi-Lagrangian scheme, which is a flux form in the vertical direction and an ordinary semi-Lagrangian form in the horizontal direction. The MRI-CCM used in this study reproduced a quasi-biennial oscillation (QBO of about a 20-month period for wind and ozone in the equatorial stratosphere. Multiple linear regression analysis with time lags for volcanic aerosols was performed on the zonal-mean quantities of the simulated result to separate the trend, the QBO, the El Chichón and Mount Pinatubo, the 11-year solar cycle, and the El Niño/Southern Oscillation (ENSO signals. It is found that MRI-CCM can more or less realistically reproduce observed trends of annual mean temperature and ozone, and those of total ozone in each month. MRI-CCM also reproduced the vertical multi-cell structures of tropical temperature, zonal-wind, and ozone associated with the QBO, and the mid-latitude total ozone QBO in each winter hemisphere. Solar irradiance variations of the 11-year cycle were found to affect radiation alone (not photodissociation because of an error in making the photolysis lookup table. Nevertheless, though the heights of the maximum temperature (ozone in the tropics are much higher (lower than observations, MRI-CCM could reproduce the second maxima of temperature and

  9. Simulation with Phast of the pore water chemistry experiment results (Mont Terri Url, Switzerland), including transport, thermodynamics, kinetics, and biological activity

    International Nuclear Information System (INIS)

    Tournassat, C.; Gaucher, E.; Pearson, F.J.; Mettler, S.; Wersin, P.

    2005-01-01

    Full text of publication follows: The Pore water Chemistry (PC-)experiment was initially designed to determine the processes that control the redox properties of pore water in the Opalinus Clay at the Mont Terri URL. However, changes in isotopic data and chemical parameters such as pH, alkalinity, dissolved methane, acetate and sulphate concentrations indicated unexpected microbial activity. The origin of the bacteria is not clear. In the light of published data, an indigenous origin cannot be ruled out. A combined biological and reactive transport model has been developed with the parallel PHAST software to simulate the processes that determine pore water chemistry. The influence of bacterial activity on the system is successfully modelled by considering different reaction pathways scenarios including aceto-genesis, methano-genesis, and methane/acetate oxidation coupled to sulphate reduction. Several conclusions can be clearly stated in the light of the simulation results: - The measured redox potentials (redox electrode) are in line with the S(-II)/S(+VI) redox system. - In the undisturbed pore water, S(-II) and S(+VI) activities are controlled by a mineral assemblage containing pyrite and a Fe carbonate (siderite or ankerite). pH is buffered by mineral phases and SO 4 2- concentration is inherited from the marine sedimentary rock. - Some local redox potentials in the sedimentary rock do not correspond to the measured redox potential; for instance, organic matter/HCO 3 - and CH 4 /HCO 3 - systems are not at equilibrium with the measured redox potential. - Redox disequilibrium can be exploited by micro-organisms as a source of energy for their metabolism. In this experiment CH 4 , acetate and other organic acids were produced and SO 4 2- was reduced to HS - . The redox properties of the system are then governed by kinetics rather than by thermodynamic equilibrium. The unexpected persistence of acetate in the borehole water is one of the consequences of these

  10. 76 FR 64974 - Commerce in Explosives; List of Explosive Materials (2011R-18T)

    Science.gov (United States)

    2011-10-19

    ... slurry and water gel explosives. Blasting caps. Blasting gelatin. Blasting powder. BTNEC [bis.... Esters of nitro-substituted alcohols. Ethyl-tetryl. Explosive conitrates. Explosive gelatins. Explosive... silver. Fulminating gold. Fulminating mercury. Fulminating platinum. Fulminating silver. G Gelatinized...

  11. 77 FR 58410 - Commerce in Explosives; List of Explosive Materials (2012R-10T)

    Science.gov (United States)

    2012-09-20

    ... sensitive slurry and water gel explosives. Blasting caps. Blasting gelatin. Blasting powder. BTNEC [bis.... Esters of nitro-substituted alcohols. Ethyl-tetryl. Explosive conitrates. Explosive gelatins. Explosive.... Fulminate of silver. Fulminating gold. Fulminating mercury. Fulminating platinum. Fulminating silver. G...

  12. Investigation of the shallow depth explosions

    International Nuclear Information System (INIS)

    Kamegai, M.

    1976-01-01

    An investigation of the nuclear explosions at shallow depth is made. A combination of an explosion code and an effects code proves to be an excellent tool for this study. A numerical simulation of ''Johnie Boy'' shows that the energy coupling to the air takes place in two stages; first by a rising mound, and then by a vented source. The thermal effects are examined for a 1 kt source at three depths of burial. The ''mushroom effect'' leaves a hot radiative plasma in the upper level and cold materials in the lower region of the debris. The temperature and the energy density of the debris can give an upper limit on the thermal output

  13. Installation for low temperature vapor explosion experiment

    International Nuclear Information System (INIS)

    Nilsuwankosit, Sunchai; Archakositt, Urith

    2000-01-01

    A preparation for the experiment on the low temperature vapor explosion was planned at the department of Nuclear Technology, Chulalongkorn University, Thailand. The objective of the experiment was to simulate the interaction between the molten fuel and the volatile cooling liquid without resorting to the high temperature. The experiment was expected to involve the injection of the liquid material at a moderate temperature into the liquid material with the very low boiling temperature in order to observe the level of the pressurization as a function of the temperatures and masses of the applied materials. For this purpose, the liquid nitrogen and the water were chosen as the coolant and the injected material for this experiment. Due to the size of the installation and the scale of the interaction, only lumped effect of various parameters on the explosion was expected from the experiment at this initial stage. (author)

  14. Nuclear chemistry

    International Nuclear Information System (INIS)

    Vertes, A.; Kiss, I.

    1987-01-01

    This book is an introduction to the application of nuclear science in modern chemistry. The first group of chapters discuss the basic phenomena and concepts of nuclear physics with emphasis on their relation to chemical problems, including the main properties and the composition of atomic nuclei, nuclear reactions, radioactive decay and interactions of radiation with matter. These chapters provide the basis for understanding the following chapters which encompass the wide scope of nuclear chemistry. The methods of the investigation of chemical structure based on the interaction of nuclear radiation with matter including positronium chemistry and other exotic atoms is elaborated in particular detail. Separate chapters are devoted to the use of radioactive tracers, the chemical consequences of nuclear processes (i.e. hot atom chemistry), radiation chemistry, isotope effects and their applications, and the operation of nuclear reactors

  15. Nuclear chemistry

    International Nuclear Information System (INIS)

    Vertes, A.; Kiss, I.

    1987-01-01

    This book is an introduction to the application of nuclear science in modern chemistry. The first group of chapters discuss the basic phenomena and concepts of nuclear physics with emphasis on their relation to chemical problems, including the main properties and the composition of atomic nuclei, nuclear reactions, radioactive decay and interactions of radiation with matter. These chapters provide the basis for understanding the following chapters which encompass the wide scope of nuclear chemistry. The methods of the investigation of chemical structure based on the interaction of nuclear radiation with matter including positronium chemistry and other exotic atoms is elaborated in particular detail. Separate chapters are devoted to the use of radioactive tracers, the chemical consequences of nuclear processes (i.e. hot atom chemistry), radiation chemistry, isotope effects and their applications, and the operation of nuclear reactors. (Auth.)

  16. Peaceful nuclear explosions

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1975-07-01

    Article V of the Treaty on the Non-Proliferation of Nuclear Weapons (NPT) specifies that the potential benefits of peaceful applications of nuclear explosions be made available to non-nuclear weapon states party to the Treaty 'under appropriate international observation and through appropriate international procedures'. The International Atomic Energy Agency's responsibility and technical competence in this respect have been recognized by its Board of Governors, the Agency's General Conference and the United Nations' General Assembly. Since 1968 when the United Nations Conference of Non-Nuclear Weapon States also recommended that the Agency initiate the necessary studies in the peaceful nuclear explosions (PNE) field, the Agency has taken the following steps: 1. The exchange of scientific and technical information has been facilitated by circulating information on the status of the technology and through the Agency's International Nuclear Information System. A bibliography of PNE-related literature was published in 1970. 2. In 1972, guidelines for 'the international observation of PNE under the provisions of NPT and analogous provisions in other international agreements' were developed and approved by the Board of Governors. These guidelines defined the basic purpose of international observation as being to verify that in the course of conducting a PNE project the intent and letter of Articles I and II of the NPT are not violated. 3. In 1974, an advisory group developed 'Procedures for the Agency to Use in Responding to Requests for PNE-Related Services'. These procedures have also been approved by the Board of Governors. 4. The Agency has convened a series of technical meetings which reviewed the 'state-of-the- art'. These meetings were convened in 1970, 1971, 1972 and in January 1975. The Fourth Technical Committee was held in Vienna from 20-24 January 1975 under the chairmanship of Dr. Allen Wilson of Australia with Experts from: Australia, France, Federal

  17. Reactive Force Field for Liquid Hydrazoic Acid with Applications to Detonation Chemistry

    Science.gov (United States)

    Furman, David; Dubnikova, Faina; van Duin, Adri; Zeiri, Yehuda; Kosloff, Ronnie

    The development of a reactive force field (ReaxFF formalism) for Hydrazoic acid (HN3), a highly sensitive liquid energetic material, is reported. The force field accurately reproduces results of density functional theory (DFT) calculations. The quality and performance of the force field are examined by detailed comparison with DFT calculations related to uni, bi and trimolecular thermal decomposition routes. Reactive molecular dynamics (RMD) simulations are performed to reveal the initial chemical events governing the detonation chemistry of liquid HN3. The outcome of these simulations compares very well with recent results of tight-binding DFT molecular dynamics and thermodynamic calculations. Based on our RMD simulations, predictions were made for the activation energies and volumes in a broad range of temperatures and initial material compressions. Work Supported by The Center of Excellence for Explosives Detection, Mitigation and Response, Department of Homeland Security.

  18. Aspects regarding explosion risk assessment

    Directory of Open Access Journals (Sweden)

    Părăian Mihaela

    2017-01-01

    Full Text Available Explosive risk occurs in all activities involving flammable substances in the form of gases, vapors, mists or dusts which, in mixture with air, can generate an explosive atmosphere. As explosions can cause human losses and huge material damage, the assessment of the explosion risk and the establishment of appropriate measures to reduce it to acceptable levels according to the standards and standards in force is of particular importance for the safety and health of people and goods.There is no yet a recognized method of assessing the explosion risk, but regardless of the applied method, the likelihood of an explosive atmosphere occurrence has to be determined, together with the occurrence of an efficient ignition source and the magnitude of foreseeable consequences. In assessment processes, consequences analysis has a secondary importance since it’s likely that explosions would always involve considerable damage, starting from important material damages and up to human damages that could lead to death.The purpose of the work is to highlight the important principles and elements to be taken into account for a specific risk assessment. An essential element in assessing the risk of explosion in workplaces where explosive atmospheres may occur is technical installations and personal protective equipment (PPE that must be designed, manufactured, installed and maintained so that they cannot generate a source of ignition. Explosion prevention and protection requirements are governed by specific norms and standards, and a main part of the explosion risk assessment is related to the assessment of the compliance of the equipment / installation with these requirements.

  19. Numerical Simulation of Heat Transfer and Chemistry in the Wake behind a Hypersonic Slender Body at Angle of Attack

    Directory of Open Access Journals (Sweden)

    Matthew J. Satchell

    2018-03-01

    Full Text Available The effect of thermal and chemical boundary conditions on the structure and chemical composition of the wake behind a 3D Mach 7 sphere-cone at an angle of attack of 5 degrees and an altitude of roughly 30,000 m is explored. A special emphasis is placed on determining the number density of chemical species which might lead to detection via the electromagnetic spectrum. The use of non-ablating cold-wall, adiabatic, and radiative equilibrium wall boundary conditions are used to simulate extremes in potential thermal protection system designs. Non-ablating, as well as an ablating boundary condition using the “steady-state ablation” assumption to compute a surface energy balance on the wall are used in order to determine the impacts of ablation on wake composition. On-body thermal boundary conditions downstream of an ablating nose are found to significantly affect wake temperature and composition, while the role of catalysis is found to change the composition only marginally except at very high temperatures on the cone’s surface for the flow regime considered. Ablation is found to drive the extensive production of detectable species otherwise unrelated to ablation, whereas if ablation is not present at all, air-species which would otherwise produce detectable spectra are minimal. Studies of afterbody cooling techniques, as well as shape, are recommended for further analysis.

  20. Thermodynamics of Small Alkali Metal Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Vlcek, Lukas [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Uhlik, Filip [Charles Univ., Prague (Czech Republic); Moucka, Filip [Purkinje Univ. (Czech Republic); Nezbeda, Ivo [Purkinje Univ. (Czech Republic); Academy of Sciences of the Czech Republic (ASCR), Prague (Czech Republic); Chialvo, Ariel A. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2015-12-16

    We evaluate the ability of selected classical molecular models to describe the thermodynamic and structural aspects of gas-phase hydration of alkali halide ions and the formation of small water clusters. To understand the effect of many-body interactions (polarization) and charge penetration effects on the accuracy of a force field, we perform Monte Carlo simulations with three rigid water models using different functional forms to account for these effects: (i) point charge non-polarizable SPC/E, (ii) Drude point charge polarizable SWM4- DP, and (iii) Drude Gaussian charge polarizable BK3. Model predictions are compared with experimental Gibbs free energies and enthalpies of ion hydration, and with microscopic structural properties obtained from quantum DFT calculations. We find that all three models provide comparable predictions for pure water clusters and cation hydration, but differ significantly in their description of anion hydration. None of the investigated classical force fields can consistently and quantitatively reproduce the experimental gas phase hydration thermodynamics. The outcome of this study highlights the relation between the functional form that describes the effective intermolecular interactions and the accuracy of the resulting ion hydration properties.

  1. Cluster induced chemistry at solid surfaces: Molecular dynamics simulations of keV C60 bombardment of Si

    International Nuclear Information System (INIS)

    Krantzman, K.D.; Kingsbury, D.B.; Garrison, Barbara J.

    2007-01-01

    Molecular dynamics simulations of the sputtering of Si by keV C 60 bombardment have been performed as a function of incident kinetic energy at two incident angles, normal incidence and 45 deg. Nearly all of the C atoms remain embedded in the surface after bombardment because the C atoms from the projectile form strong covalent bonds with the Si atoms in the target. At low incident kinetic energies, the sputtering yield of Si atoms is small and there is a net deposition of solid material from the projectile atoms. As the incident kinetic energy is increased, the yield of sputtered Si atoms increases. A transition occurs in which the yield of sputtered Si atoms exceeds the number of C atoms deposited, and there is a net erosion of the solid material. A significantly higher sputter yield is observed at an incident angle of 45 deg. than at normal incidence, and therefore, the energy value is lower for the transition from net deposition to net erosion. This phenomenon is discussed in terms of the depth distribution of deposited energy, which is found to be shallower at an incident angle of 45 deg

  2. Response of Radon in a seismic calibration explosion, Israel

    International Nuclear Information System (INIS)

    Zafrir, H.; Steinitz, G.; Malik, U.; Haquin, G.; Gazit-Yaari, N.

    2009-01-01

    Radon measurements were performed at shallow levels during an in-land 20-ton seismic calibration explosion experiment, simulating a 2.6-M L earthquake, to investigate the influence of the explosive blast and the transitory seismic wave fields on the Radon transport in the country rock, adjacent to the focus of the explosion. The experiment was conducted in a basalt quarry in the northern margin of the Beit Shean valley (Israel). Five gamma-ray sensors were placed, at a depth of about 2 m, along a line located 17-150 m from the edge of the explosion zone. Measurements commenced 4 days before and continued for 9 days after the explosion with 15 min integrations. A 10-s sampling was used in the interval of several hours before and after the explosion itself. Diurnal variations of Radon, reflecting the typical variation pattern of Radon in the shallow environment, were registered before and after the explosion. No significant change in the overall Radon concentration was observed as a consequence of the main explosion as well as three smaller experimental shots (0.5-2 tons) in the 2 h prior to the calibration blast. The seismological data indicate that the transient excess pressure at the farthest Radon sensor was above 5 bar m -1 during 0.2-0.4 s, and evidently much higher at the nearest sensors, but none of the sensors responded by recording any exceptional change in the Radon concentration. Moreover the hypothesis that additional Radon may emanate from solid grains as a result of the excess local pressure exerted by the blast is also not observed. In contrast to a real earthquake event an explosion experiment has neither eventual preceding nor following geodynamic activity. Therefore the absence of significant Radon anomalies during or after the blast does not contradict assumptions, observations or conclusions as the occurrence of Radon anomalies prior or after an earthquake event due to associated long-term geodynamic processes.

  3. Advances in impact resistance testing for explosion-proof electrical equipment

    Directory of Open Access Journals (Sweden)

    Pasculescu Vlad Mihai

    2017-01-01

    Full Text Available The design, construction and exploitation of electrical equipment intended to be used in potentially explosive atmospheres presents a series of difficulties. Therefore, the approach of these phases requires special attention concerning technical, financial and occupational health and safety aspects. In order for them not to generate an ignition source for the explosive atmosphere, such equipment have to be subjected to a series of type tests aiming to decrease the explosion risk in technological installations which operate in potentially explosive atmospheres. Explosion protection being a concern of researchers and authorities worldwide, testing and certification of explosion-proof electrical equipment, required for their conformity assessment, are extremely important, taking into account the unexpected explosion hazard due to potentially explosive atmospheres, risk which has to be minimized in order to ensure the occupational health and safety of workers, for preventing material losses and for decreasing the environmental pollution. Besides others, one of the type tests, which shall be applied, for explosion-proof electrical equipment is the impact resistance test, described in detail in EN 60079 which specifies the general requirements for construction, testing and marking of electrical equipment and Ex components intended for use in explosive atmospheres. This paper presents an analysis on the requirements of the impact resistance test for explosion-proof electrical equipment and on the possibilities to improve this type of test, by making use of modern computer simulation tools based on finite element analysis, techniques which are widely used nowadays in the industry and for research purposes.

  4. Chemistry of high-energy materials

    Energy Technology Data Exchange (ETDEWEB)

    Klapoetke, Thomas M. [Ludwig-Maximilians-Univ., Muenchen (Germany). Dept. of Chemistry; Maryland Univ., College Park, MD (US). Center of Energetic Concepts Development (CECD)

    2011-07-01

    The graduate-level textbook Chemistry of High-Energy Materials provides an introduction to and an overview of primary and secondary (high) explosives as well as propellant charges, rocket propellants and pyrotechnics. After a brief historical overview, the main classes of energetic materials are discussed systematically. Thermodynamic aspects, as far as relevant to energetic materials, are discussed, as well as modern computational approaches to predict performance and sensitivity parameters. The most important performance criteria such as detonation velocity, detonation pressure and heat of explosion, as well as the relevant sensitivity parameters suc as impact and friction sensitivity and electrostatic discharge sensitivity are explored in detail. Modern aspects of chemical synthesis including lead-free primary explosives and high-nitrogen compounds are also included in this book together with a discussion of high-energy materials for future defense needs. The most important goal of this book, based on a lecture course which has now been held at LMU Munich for over 12 years, is to increase knowledge and know-how in the synthesis and safe handling of high-energy materials. Society needs now as much as ever advanced explosives, propellant charges, rocket propellants and pyrotechnics to meet the demands in defense and engineering. This book is first and foremost aimed at advanced students in chemistry, engineering and materials sciences. However, it is also intended to provide a good introduction to the chemistry of energetic materials and chemical defense technology for scientists in the defense industry and government-run defense organizations. (orig.)

  5. Introduction to High Explosives Science

    Energy Technology Data Exchange (ETDEWEB)

    Skidmore, Cary Bradford [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Preston, Daniel N. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-11-17

    These are a set of slides for educational outreach to children on high explosives science. It gives an introduction to the elements involved in this science: carbon, hydrogen, nitrogen, and oxygen. Combined, these form the molecule HMX. Many pictures are also included to illustrate explosions.

  6. Kaliski's explosive driven fusion experiments

    International Nuclear Information System (INIS)

    Marshall, J.

    1979-01-01

    An experiment performed by a group in Poland on the production of DD fusion neutrons by purely explosive means is discussed. A method for multiplying shock velocities ordinarily available from high explosives by a factor of ten is described, and its application to DD fusion experiments is discussed

  7. Quantum chemistry

    CERN Document Server

    Lowe, John P

    1993-01-01

    Praised for its appealing writing style and clear pedagogy, Lowe's Quantum Chemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom,

  8. Finite element investigation of explosively formed projectiles (EFP)

    International Nuclear Information System (INIS)

    Ahmad, I.

    1999-01-01

    This thesis report represents the numerical simulation of explosively formed projectiles (EFP), a type of linear self-forging fragment device. The simulation is performed using a finite element code DYNA2D. It also explicates that how the shape, velocity and kinetic energy of an explosively formed projectile is effected by various parameters. Different parameters investigated are mesh density, material, thickness, contour and types of liner. Effect of shape of casing and material model is also analyzed. The shapes of projectiles at different times after detonation are shown. The maximum velocity and kinetic energy of the projectile have been used to ascertain the effect of above mentioned parameters. (author)

  9. Nuclear explosions and their effects

    Energy Technology Data Exchange (ETDEWEB)

    1958-01-01

    A brief historical background is given of the development of the atomic bomb. Also included is an account of the Hiroshima-Nagasaki bombing, plus some information on the testing and production of nuclear weapons by the United States, United Kingdom, and Russia. More detailed consideration is given to the following: the scientific principles of fission and fusion explosions; the energy released in fission and the radioactivity of fission products; blast, thermal, and radiologicalal effects of nuclear explosions; long-term radiological hazards from fall-out; and genetic effects of nuclear explosions. A brief account is given of the fission chain process, the concept of critical size, and the principles of implosion as applied to nuclear explosions. Limited information is presented on the controlled release of thermonuclear energy and catalyzed fusion reaction. Discussions are included on dose rates from radiation sources inside and outside the body, the effect of nuclear explosions on the weather, and the contamination of fish and marine organisms.

  10. Nucleosynthesis in stellar explosions

    Energy Technology Data Exchange (ETDEWEB)

    Woosley, S.E.; Axelrod, T.S.; Weaver, T.A.

    1983-01-01

    The final evolution and explosion of stars from 10 M/sub solar/ to 10/sup 6/ M/sub solar/ are reviewed with emphasis on factors affecting the expected nucleosynthesis. We order our paper in a sequence of decreasing mass. If, as many suspect, the stellar birth function was peaked towards larger masses at earlier times (see e.g., Silk 1977; but also see Palla, Salpeter, and Stahler 1983), this sequence of masses might also be regarded as a temporal sequence. At each stage of Galactic chemical evolution stars form from the ashes of preceding generations which typically had greater mass. A wide variety of Type I supernova models, most based upon accreting white dwarf stars, are also explored using the expected light curves, spectra, and nucleosynthesis as diagnostics. No clearly favored Type I model emerges that is capable of simultaneously satisfying all three constraints.

  11. Nucleosynthesis in stellar explosions

    International Nuclear Information System (INIS)

    Woosley, S.E.; Axelrod, T.S.; Weaver, T.A.

    1983-01-01

    The final evolution and explosion of stars from 10 M/sub solar/ to 10 6 M/sub solar/ are reviewed with emphasis on factors affecting the expected nucleosynthesis. We order our paper in a sequence of decreasing mass. If, as many suspect, the stellar birth function was peaked towards larger masses at earlier times (see e.g., Silk 1977; but also see Palla, Salpeter, and Stahler 1983), this sequence of masses might also be regarded as a temporal sequence. At each stage of Galactic chemical evolution stars form from the ashes of preceding generations which typically had greater mass. A wide variety of Type I supernova models, most based upon accreting white dwarf stars, are also explored using the expected light curves, spectra, and nucleosynthesis as diagnostics. No clearly favored Type I model emerges that is capable of simultaneously satisfying all three constraints

  12. Thermochemistry of mixed explosives

    International Nuclear Information System (INIS)

    Janney, J.L.; Rogers, R.N.

    1982-01-01

    In order to predict thermal hazards of high-energy materials, accurate kinetics constants must be determined. Predictions of thermal hazards for mixtures of high-energy materials require measurements on the mixtures, because interactions among components are common. A differential-scanning calorimeter (DSC) can be used to observe rate processes directly, and isothermal methods enable detection of mechanism changes. Rate-controlling processes will change as components of a mixture are depleted, and the correct depletion function must be identified for each specific stage of a complex process. A method for kinetics measurements on mixed explosives can be demonstrated with Composition B is an approximately 60/40 mixture of RDX and TNT, and is an important military explosive. Kinetics results indicate that the mator process is the decomposition of RDX in solution in TNT with a perturbation caused by interaction between the two components. It is concluded that a combination of chemical kinetics and experimental self-heating procedures provides a good approach to the production of predictive models for thermal hazards of high-energy materials. Systems involving more than one energy-contributing component can be studied. Invalid and dangerous predictive models can be detected by a failure of agreement between prediction and experiment at a specific size, shape, and density. Rates of thermal decomposition for Composition B appear to be modeled adequately for critical-temperature predictions with the following kinetics constants: E = 180.2 kJ mole -1 and Z = 4.62 X 10 16 s -1

  13. Materials Chemistry

    CERN Document Server

    Fahlman, Bradley D

    2011-01-01

    The 2nd edition of Materials Chemistry builds on the strengths that were recognized by a 2008 Textbook Excellence Award from the Text and Academic Authors Association (TAA). Materials Chemistry addresses inorganic-, organic-, and nano-based materials from a structure vs. property treatment, providing a suitable breadth and depth coverage of the rapidly evolving materials field. The 2nd edition continues to offer innovative coverage and practical perspective throughout. After briefly defining materials chemistry and its history, seven chapters discuss solid-state chemistry, metals, semiconducting materials, organic "soft" materials, nanomaterials, and materials characterization. All chapters have been thoroughly updated and expanded with, for example, new sections on ‘soft lithographic’ patterning, ‘click chemistry’ polymerization, nanotoxicity, graphene, as well as many biomaterials applications. The polymer and ‘soft’ materials chapter represents the largest expansion for the 2nd edition. Each ch...

  14. Groundwater Chemistry and Microbial Ecology Effects on Explosives Biodegradation

    Science.gov (United States)

    2008-09-01

    hexahydro-1,3,5-trinitro-1,3,5-triazine catalyzed by a 17 NAD(P)H: nitrate oxidoreductase from Aspergillus niger. Environ Sci Technol 18 36:3104-3108. 19...Azospirillum sp. B518 [AB049112] RDX clone 8 [EU907872] RDX clone 2 [EU907866] Azospirillum sp. 2436 [EF422176] Pleomorphomonas oryzae F-4

  15. EXPLOSION OF ANNULAR CHARGE ON DUSTY SURFASE

    Directory of Open Access Journals (Sweden)

    A. Levin Vladimir

    2017-01-01

    Full Text Available This problem is related to the safety problem in the area of forest fires. It is well known that is possible to extinguish a fire, for example, by means of a powerful air stream. Such flow arises from the explosive shock wave. To enhance the im- pact of the blast wave can be used an explosive charge of annular shape. The shock wave, produced by the explosion, in- creased during moves to the center and can serve as a means of transportation dust in the seat of the fire. In addition, emerging after the collapse of a converging shock wave strong updraft can raise dust on a greater height and facilitate fire extinguishing, precipitating dust over a large area. This updraft can be dangerous for aircraft that are in the sky above the fire. To determine the width and height of the danger zone performed the numerical simulation of the ring of the explosion and the subsequent movement of dust and gas mixtures. The gas is considered ideal and perfect. The explosion is modeled as an instantaneous increase in the specific internal energy in an annular zone on the value of the specific heat of explosives. The flow is consid- ered as two-dimensional, and axisymmetric. The axis of symmetry perpendicular to the Earth surface. This surface is considered to be absolutely rigid and is considered as the boundary of the computational domain. On this surface is exhibited the condition of no motion. For the numerical method S. K. Godunov is used a movable grid. One system of lines of this grid is moved in accordance with movement of the shock wave. Others lines of this grid are stationary. The calculations were per- formed for different values of the radii of the annular field and for different sizes of rectangular cross-sectional of the annular field. Numerical results show that a very strong flow is occurring near the axis of symmetry and the particles rise high above the surface. These calculations allow us to estimate the sizes of the zone of danger in specific

  16. Analytical chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Jae Seong

    1993-02-15

    This book is comprised of nineteen chapters, which describes introduction of analytical chemistry, experimental error and statistics, chemistry equilibrium and solubility, gravimetric analysis with mechanism of precipitation, range and calculation of the result, volume analysis on general principle, sedimentation method on types and titration curve, acid base balance, acid base titration curve, complex and firing reaction, introduction of chemical electro analysis, acid-base titration curve, electrode and potentiometry, electrolysis and conductometry, voltammetry and polarographic spectrophotometry, atomic spectrometry, solvent extraction, chromatograph and experiments.

  17. Analytical chemistry

    International Nuclear Information System (INIS)

    Choi, Jae Seong

    1993-02-01

    This book is comprised of nineteen chapters, which describes introduction of analytical chemistry, experimental error and statistics, chemistry equilibrium and solubility, gravimetric analysis with mechanism of precipitation, range and calculation of the result, volume analysis on general principle, sedimentation method on types and titration curve, acid base balance, acid base titration curve, complex and firing reaction, introduction of chemical electro analysis, acid-base titration curve, electrode and potentiometry, electrolysis and conductometry, voltammetry and polarographic spectrophotometry, atomic spectrometry, solvent extraction, chromatograph and experiments.

  18. Analytical chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Chae, Myeong Hu; Lee, Hu Jun; Kim, Ha Seok

    1989-02-15

    This book give explanations on analytical chemistry with ten chapters, which deal with development of analytical chemistry, the theory of error with definition and classification, sample and treatment gravimetry on general process of gravimetry in aqueous solution and non-aqueous solution, precipitation titration about precipitation reaction and types, complexometry with summary and complex compound, oxidation-reduction equilibrium on electrode potential and potentiometric titration, solvent extraction and chromatograph and experiment with basic operation for chemical experiment.

  19. Analytical chemistry

    International Nuclear Information System (INIS)

    Chae, Myeong Hu; Lee, Hu Jun; Kim, Ha Seok

    1989-02-01

    This book give explanations on analytical chemistry with ten chapters, which deal with development of analytical chemistry, the theory of error with definition and classification, sample and treatment gravimetry on general process of gravimetry in aqueous solution and non-aqueous solution, precipitation titration about precipitation reaction and types, complexometry with summary and complex compound, oxidation-reduction equilibrium on electrode potential and potentiometric titration, solvent extraction and chromatograph and experiment with basic operation for chemical experiment.

  20. Green Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Collison, Melanie

    2011-05-15

    Green chemistry is the science of chemistry used in a way that will not use or create hazardous substances. Dr. Rui Resendes is working in this field at GreenCentre Canada, an offshoot of PARTEQ Innovations in Kingston, Ontario. GreenCentre's preliminary findings suggest their licensed product {sup S}witchable Solutions{sup ,} featuring 3 classes of solvents and a surfactant, may be useful in bitumen oil sands extraction.

  1. Optical detection of explosives: spectral signatures for the explosive bouquet

    Science.gov (United States)

    Osborn, Tabetha; Kaimal, Sindhu; Causey, Jason; Burns, William; Reeve, Scott

    2009-05-01

    Research with canines suggests that sniffer dogs alert not on the odor from a pure explosive, but rather on a set of far more volatile species present in an explosive as impurities. Following the explosive trained canine example, we have begun examining the vapor signatures for many of these volatile impurities utilizing high resolution spectroscopic techniques in several molecular fingerprint regions. Here we will describe some of these high resolution measurements and discuss strategies for selecting useful spectral signature regions for individual molecular markers of interest.

  2. Simulating the meteorology and PM10 concentrations in Arizona dust storms using the Weather Research and Forecasting model with Chemistry (Wrf-Chem).

    Science.gov (United States)

    Hyde, Peter; Mahalov, Alex; Li, Jialun

    2018-03-01

    Nine dust storms in south-central Arizona were simulated with the Weather Research and Forecasting with Chemistry model (WRF-Chem) at 2 km resolution. The windblown dust emission algorithm was the Air Force Weather Agency model. In comparison with ground-based PM 10 observations, the model unevenly reproduces the dust-storm events. The model adequately estimates the location and timing of the events, but it is unable to precisely replicate the magnitude and timing of the elevated hourly concentrations of particles 10 µm and smaller ([PM 10 ]).Furthermore, the model underestimated [PM 10 ] in highly agricultural Pinal County because it underestimated surface wind speeds and because the model's erodible fractions of the land surface data were too coarse to effectively resolve the active and abandoned agricultural lands. In contrast, the model overestimated [PM 10 ] in western Arizona along the Colorado River because it generated daytime sea breezes (from the nearby Gulf of California) for which the surface-layer speeds were too strong. In Phoenix, AZ, the model's performance depended on the event, with both under- and overestimations partly due to incorrect representation of urban features. Sensitivity tests indicate that [PM 10 ] highly relies on meteorological forcing. Increasing the fraction of erodible surfaces in the Pinal County agricultural areas improved the simulation of [PM 10 ] in that region. Both 24-hr and 1-hr measured [PM 10 ] were, for the most part, and especially in Pinal County, extremely elevated, with the former exceeding the health standard by as much as 10-fold and the latter exceeding health-based guidelines by as much as 70-fold. Monsoonal thunderstorms not only produce elevated [PM 10 ], but also cause urban flash floods and disrupt water resource deliveries. Given the severity and frequency of these dust storms, and conceding that the modeling system applied in this work did not produce the desired agreement between simulations and

  3. Effects of Computer-Based Simulations Teaching Approach on Students' Achievement in the Learning of Chemistry among Secondary School Students in Nakuru Sub County, Kenya

    Science.gov (United States)

    Mihindo, W. Jane; Wachanga, S.W.; Anditi, Z. O.

    2017-01-01

    Science education should help develop student's interest in science as today's society depends largely on output of science and technology. Chemistry is one of the branches of science. Chemistry education helps to expand the pupil's knowledge of the universe and of his/her position in it. It helps in the appreciation and enjoyment of nature and…

  4. Numerical schemes for explosion hazards

    International Nuclear Information System (INIS)

    Therme, Nicolas

    2015-01-01

    In nuclear facilities, internal or external explosions can cause confinement breaches and radioactive materials release in the environment. Hence, modeling such phenomena is crucial for safety matters. Blast waves resulting from explosions are modeled by the system of Euler equations for compressible flows, whereas Navier-Stokes equations with reactive source terms and level set techniques are used to simulate the propagation of flame front during the deflagration phase. The purpose of this thesis is to contribute to the creation of efficient numerical schemes to solve these complex models. The work presented here focuses on two major aspects: first, the development of consistent schemes for the Euler equations, then the buildup of reliable schemes for the front propagation. In both cases, explicit in time schemes are used, but we also introduce a pressure correction scheme for the Euler equations. Staggered discretization is used in space. It is based on the internal energy formulation of the Euler system, which insures its positivity and avoids tedious discretization of the total energy over staggered grids. A discrete kinetic energy balance is derived from the scheme and a source term is added in the discrete internal energy balance equation to preserve the exact total energy balance at the limit. High order methods of MUSCL type are used in the discrete convective operators, based solely on material velocity. They lead to positivity of density and internal energy under CFL conditions. This ensures that the total energy cannot grow and we can furthermore derive a discrete entropy inequality. Under stability assumptions of the discrete L8 and BV norms of the scheme's solutions one can prove that a sequence of converging discrete solutions necessarily converges towards the weak solution of the Euler system. Besides it satisfies a weak entropy inequality at the limit. Concerning the front propagation, we transform the flame front evolution equation (the so called

  5. Simulations

    CERN Document Server

    Ngada, Narcisse

    2015-06-15

    The complexity and cost of building and running high-power electrical systems make the use of simulations unavoidable. The simulations available today provide great understanding about how systems really operate. This paper helps the reader to gain an insight into simulation in the field of power converters for particle accelerators. Starting with the definition and basic principles of simulation, two simulation types, as well as their leading tools, are presented: analog and numerical simulations. Some practical applications of each simulation type are also considered. The final conclusion then summarizes the main important items to keep in mind before opting for a simulation tool or before performing a simulation.

  6. ''Water bath'' effect during the electrical underwater wire explosion

    International Nuclear Information System (INIS)

    Oreshkin, V. I.; Chaikovsky, S. A.; Ratakhin, N. A.; Grinenko, A.; Krasik, Ya. E.

    2007-01-01

    The results of a simulation of underwater electrical wire explosion at a current density >10 9 A/cm 2 , total discharge current of ∼3 MA, and rise time of the current of ∼100 ns are presented. The electrical wire explosion was simulated using a one-dimensional radiation-magnetohydrodynamic model. It is shown that the radiation of the exploded wire produces a thin conducting plasma shell in the water in the vicinity of the exploding wire surface. It was found that this plasma shell catches up to 30% of the discharge current. Nevertheless, it was shown that the pressure and temperature of the wire material remain unchanged as compared with the idealized case of the electrical wire explosion in vacuum. This result is explained by a 'water bath' effect

  7. Detection of hidden explosives by fast neutron activation analysis

    International Nuclear Information System (INIS)

    Li Xinnian; Guo Junpeng; Luo Wenyun; Wang Chuanshan; Fang Xiaoming; Yu Tailiu

    2008-01-01

    The paper describes the method and principle for detection of hidden explosive by fast neutron activation analysis (FNAA). The method of detection of explosives by FNAA has the specific properties of simple determination equipments, high reliability, and low detecting cost, and would be beneficial to the applicability and popularization in the field of protecting and securing nation. The contents of nitrogen and oxygen in four explosives, more then ten common materials and TNT samples covered with soil, were measured by FNAA. 14 MeV fast neutrons were generated from (d, t) reaction with a 400 kV Cockcroft Walton type accelerator. The two-dimension distributions for nitro- gen and oxygen counting rates per unit mass of determined matters were obtained, and the characteristic area of explosives and non-explosives can be defined. By computer aided pattern recognition, the samples were identified with low false alarm or omission rates. The Monte-Carlo simulation indicates that there is no any radiation at 15 m apart from neutron source and is safe for irradiation after 1 h. It is suggested that FNAA may be potential in remote controlling for detection hidden explosive system with multi-probe large array. (authors)

  8. Fire and explosion hazards to flora and fauna from explosives.

    Science.gov (United States)

    Merrifield, R

    2000-06-30

    Deliberate or accidental initiation of explosives can produce a range of potentially damaging fire and explosion effects. Quantification of the consequences of such effects upon the surroundings, particularly on people and structures, has always been of paramount importance. Information on the effects on flora and fauna, however, is limited, with probably the weakest area lying with fragmentation of buildings and their effects on different small mammals. Information has been used here to gain an appreciation of the likely magnitude of the potential fire and explosion effects on flora and fauna. This is based on a number of broad assumptions and a variety of data sources including World War II bomb damage, experiments performed with animals 30-40 years ago, and more recent field trials on building break-up under explosive loading.

  9. Effects of explosions in hard rocks

    International Nuclear Information System (INIS)

    Heuze, F.E.; Walton, O.R.; Maddix, D.M.; Shaffer, R.J.; Butkovich, T.R.

    1993-01-01

    This work relates to explosions in hard rocks (ex: basalt, granite, limestone...). Hard rock masses typically have a blocky structure created by the existence of geologic discontinuities such as bedding contacts, faults, and joints. At very high pressure - hundreds of kilobars and above - these discontinuities do not act separately, and the rock appears to be an equivalent continuous medium. At stress of a few tens of kilobars and below, the geologic discontinuities control the kinematics of the rock masses. Hence, the simulation of rock dynamics, anywhere but in the very-near source region, should account for those kinematics

  10. Peaceful applications of nuclear explosions

    International Nuclear Information System (INIS)

    Wallin, L.B.

    1975-12-01

    The intension of this report is to give a survey of the field of peaceful applications of nuclear explosions. As an introduction some examples of possibilities of application are given together with a simple description of nuclear explosions under ground. After a summary of what has been done and will be done in this field nationally and internationally, a short discussion of advantages and problems with peaceful application of nuclear explosions follows. The risks of spreading nuclear weapons due to this applications are also touched before the report is finished with an attempt to judge the future development in this field. (M.S.)

  11. Donor free radical explosive composition

    Science.gov (United States)

    Walker, Franklin E. [15 Way Points Rd., Danville, CA 94526; Wasley, Richard J. [4290 Colgate Way, Livermore, CA 94550

    1980-04-01

    An improved explosive composition is disclosed and comprises a major portion of an explosive having a detonation velocity between about 1500 and 10,000 meters per second and a minor amount of a donor additive comprising an organic compound or mixture of organic compounds capable of releasing low molecular weight free radicals or ions under mechanical or electrical shock conditions and which is not an explosive, or an inorganic compound or mixture of inorganic compounds capable of releasing low molecular weight free radicals or ions under mechanical or electrical shock conditions and selected from ammonium or alkali metal persulfates.

  12. Eighteenth annual West Coast theoretical chemistry conference

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-05-01

    Abstracts are presented from the eighteenth annual west coast theoretical chemistry conference. Topics include molecular simulations; quasiclassical simulations of reactions; photodissociation reactions; molecular dynamics;interface studies; electronic structure; and semiclassical methods of reactive systems.

  13. Explosive actuated valve

    International Nuclear Information System (INIS)

    Byrne, K.G.

    1983-01-01

    1. A device of the character described comprising the combination of a housing having an elongate bore and including a shoulder extending inwardly into said bore, a single elongate movable plunger disposed in said bore including an outwardly extending flange adjacent one end thereof overlying said shoulder, normally open conduit means having an inlet and an outlet perpendicularly piercing said housing intermediate said shoulder and said flange and including an intermediate portion intersecting and normally openly communicating with said bore at said shoulder, normally closed conduit means piercing said housing and intersecting said bore at a location spaced from said normally open conduit means, said elongate plunger including a shearing edge adjacent the other end thereof normally disposed intermediate both of said conduit means and overlying a portion of said normally closed conduit means, a deformable member carried by said plunger intermediate said flange and said shoulder and normally spaced from and overlying the intermediate portion of said normally open conduit means, and means on the housing communicating with the bore to retain an explosive actuator for moving said plunger to force the deformable member against the shoulder and extrude a portion of the deformable member out of said bore into portions of the normally open conduit means for plugging the same and to effect the opening of said normally closed conduit means by the plunger shearing edge substantially concomitantly with the plugging of the normally open conduit means

  14. Furball Explosive Breakout Test

    Energy Technology Data Exchange (ETDEWEB)

    Carroll, Joshua David [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-08-05

    For more than 30 years the Onionskin test has been the primary way to study the surface breakout of a detonation wave. Currently the Onionskin test allows for only a small, one dimensional, slice of the explosive in question to be observed. Asymmetrical features are not observable with the Onionskin test and its one dimensional view. As a result, in 2011, preliminary designs for the Hairball and Furball were developed then tested. The Hairball used shorting pins connected to an oscilloscope to determine the arrival time at 24 discrete points. This limited number of data points, caused by the limited number of oscilloscope channels, ultimately led to the Hairball’s demise. Following this, the Furball was developed to increase the number of data points collected. Instead of shorting pins the Furball uses fiber optics imaged by a streak camera to determine the detonation wave arrival time for each point. The original design was able to capture the detonation wave’s arrival time at 205 discrete points with the ability to increase the number of data points if necessary.

  15. Suppression of stratified explosive interactions

    Energy Technology Data Exchange (ETDEWEB)

    Meeks, M.K.; Shamoun, B.I.; Bonazza, R.; Corradini, M.L. [Wisconsin Univ., Madison, WI (United States). Dept. of Nuclear Engineering and Engineering Physics

    1998-01-01

    Stratified Fuel-Coolant Interaction (FCI) experiments with Refrigerant-134a and water were performed in a large-scale system. Air was uniformly injected into the coolant pool to establish a pre-existing void which could suppress the explosion. Two competing effects due to the variation of the air flow rate seem to influence the intensity of the explosion in this geometrical configuration. At low flow rates, although the injected air increases the void fraction, the concurrent agitation and mixing increases the intensity of the interaction. At higher flow rates, the increase in void fraction tends to attenuate the propagated pressure wave generated by the explosion. Experimental results show a complete suppression of the vapor explosion at high rates of air injection, corresponding to an average void fraction of larger than 30%. (author)

  16. Phenomenological modelling of steam explosions

    International Nuclear Information System (INIS)

    Corradini, M.L.; Drumheller, D.S.

    1980-01-01

    During a hypothetical core meltdown accident, an important safety issue to be addressed is the potential for steam explosions. This paper presents analysis and modelling of experimental results. There are four observations that can be drawn from the analysis: (1) vapor explosions are suppressed by noncondensible gases generated by fuel oxidation, by high ambient pressure, and by high water temperatures; (2) these effects appear to be trigger-related in that an explosion can again be induced in some cases by increasing the trigger magnitude; (3) direct fuel liquid-coolant liquid contact can explain small scale fuel fragmentation; (4) heat transfer during the expansion phase of the explosion can reduce the work potential

  17. Water-bearing explosive compositions

    Energy Technology Data Exchange (ETDEWEB)

    Gay, G M

    1970-12-21

    An explosive water-bearing composition, with high detonation velocity, comprises a mixture of (1) an inorganic oxidizer salt; (2) nitroglycerine; (3) nitrocellulose; (4) water; and (5) a water thickening agent. (11 claims)

  18. Physical explosion analysis in heat exchanger network design

    Science.gov (United States)

    Pasha, M.; Zaini, D.; Shariff, A. M.

    2016-06-01

    The failure of shell and tube heat exchangers is being extensively experienced by the chemical process industries. This failure can create a loss of production for long time duration. Moreover, loss of containment through heat exchanger could potentially lead to a credible event such as fire, explosion and toxic release. There is a need to analyse the possible worst case effect originated from the loss of containment of the heat exchanger at the early design stage. Physical explosion analysis during the heat exchanger network design is presented in this work. Baker and Prugh explosion models are deployed for assessing the explosion effect. Microsoft Excel integrated with process design simulator through object linking and embedded (OLE) automation for this analysis. Aspen HYSYS V (8.0) used as a simulation platform in this work. A typical heat exchanger network of steam reforming and shift conversion process was presented as a case study. It is investigated from this analysis that overpressure generated from the physical explosion of each heat exchanger can be estimated in a more precise manner by using Prugh model. The present work could potentially assist the design engineer to identify the critical heat exchanger in the network at the preliminary design stage.

  19. Explosive nucleosynthesis in a neutrino-driven core collapse supernova

    International Nuclear Information System (INIS)

    Fujimoto, Shin-ichiro; Kotake, Kei; Hashimoto, Masa-aki; Ono, Masaomi; Ohnishi, Naofumi

    2010-01-01

    We investigate explosive nucleosynthesis in a delayed neutrino-driven, supernova explosion aided by standing accretion shock instability (SASI), based on two-dimensional hydrodynamic simulations of the explosion of a 15 M · star. We take into accounts neutrino heating and cooling as well as change in electron fraction due to weak interactions appropriately, in the two-dimensional simulations. We assume the isotropic emission of neutrinos from the neutrino spheres with given luminosities. and the Fermi-Dirac distribution of given temperatures. We find that the stalled shock revives due to the neutrino heating aided by SASI for cases with L νe ≥3.9x10 52 ergss -1 and the as-pherical shock passes through the outer layers of the star (≥10,000 km), with the explosion energies of ∼10 51 ergs.Next we examine abundances and masses of the supernova ejecta. We find that masses of the ejecta and 56 Ni correlate with the neutrino luminosity, and 56 Ni mass is comparable to that observed in SN 1987A. We also find that abundance pattern of the supernova ejecta is similar to that of the solar system, for cases with high explosion energies of >10 51 ergs. We emphasize that 64 Zn, which is underproduced in the spherical case, is abundantly produced in slightly neutron-rich ejecta.

  20. 30 CFR 77.1301 - Explosives; magazines.

    Science.gov (United States)

    2010-07-01

    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Explosives; magazines. 77.1301 Section 77.1301... and Blasting § 77.1301 Explosives; magazines. (a) Detonators and explosives other than blasting agents shall be stored in magazines. (b) Detonators shall not be stored in the same magazine with explosives...

  1. Explosives mimic for testing, training, and monitoring

    Science.gov (United States)

    Reynolds, John G.; Durban, Matthew M.; Gash, Alexander E.; Grapes, Michael D.; Kelley, Ryan S.; Sullivan, Kyle T.

    2018-02-13

    Additive Manufacturing (AM) is used to make mimics for explosives. The process uses mixtures of explosives and matrices commonly used in AM. The explosives are formulated into a mixture with the matrix and printed using AM techniques and equipment. The explosive concentrations are kept less than 10% by wt. of the mixture to conform to requirements of shipping and handling.

  2. 8. Peaceful uses of nuclear explosions

    International Nuclear Information System (INIS)

    Musilek, L.

    1992-01-01

    The chapter deals with peaceful uses of nuclear explosions. Described are the development of the underground nuclear explosion, properties of radionuclides formed during the explosion, their distribution, the release of radioactive products of underground nuclear explosions into the air, their propagation in the atmosphere, and fallout in the landscape. (Z.S.). 1 tab., 8 figs., 19 refs

  3. Organic chemistry in Titan's atmosphere

    Science.gov (United States)

    Scattergood, T.

    1982-01-01

    Laboratory photochemical simulations and other types of chemical simulations are discussed. The chemistry of methane, which is the major known constituent of Titan's atmosphere was examined with stress on what can be learned from photochemistry and particle irradiation. The composition of dust that comprises the haze layer was determined. Isotope fractionation in planetary atmospheres is also discussed.

  4. Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab lnitio Molecular Dynamics Simulations and Quantum Chemistry Calculations

    Czech Academy of Sciences Publication Activity Database

    Delcroix, Pauline; Pagliai, M.; Cardini, G.; Bégué, D.; Hanoune, B.

    2015-01-01

    Roč. 119, č. 38 (2015), s. 9785-9793 ISSN 1089-5639 Institutional support: RVO:61388963 Keywords : hydrogen bond dynamics * chemical equilibria * liquid water Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.883, year: 2015

  5. General chemistry

    International Nuclear Information System (INIS)

    Kwon, Yeong Sik; Lee, Dong Seop; Ryu, Haung Ryong; Jang, Cheol Hyeon; Choi, Bong Jong; Choi, Sang Won

    1993-07-01

    The book concentrates on the latest general chemistry, which is divided int twenty-three chapters. It deals with basic conception and stoichiometry, nature of gas, structure of atoms, quantum mechanics, symbol and structure of an electron of ion and molecule, chemical thermodynamics, nature of solid, change of state and liquid, properties of solution, chemical equilibrium, solution and acid-base, equilibrium of aqueous solution, electrochemistry, chemical reaction speed, molecule spectroscopy, hydrogen, oxygen and water, metallic atom; 1A, IIA, IIIA, carbon and atom IVA, nonmetal atom and an inert gas, transition metals, lanthanons, and actinoids, nuclear properties and radioactivity, biochemistry and environment chemistry.

  6. Radiation chemistry

    International Nuclear Information System (INIS)

    Swallow, A.J.

    1983-01-01

    The subject is covered in chapters, entitled: introduction (defines scope of article as dealing with the chemistry of reactive species, (e.g. excess electrons, excited states, free radicals and inorganic ions in unusual valency states) as studied using radiation with radiation chemistry in its traditional sense and with biological and industrial applications); gases; water and simple inorganic systems; aqueous metallo-organic compounds and metalloproteins; small organic molecules in aqueous solution; microheterogeneous systems; non-aqueous liquids and solutions; solids; biological macromolecules; synthetic polymers. (U.K.)

  7. Indoor Chemistry

    DEFF Research Database (Denmark)

    Weschler, Charles J.; Carslaw, Nicola

    2018-01-01

    This review aims to encapsulate the importance, ubiquity, and complexity of indoor chemistry. We discuss the many sources of indoor air pollutants and summarize their chemical reactions in the air and on surfaces. We also summarize some of the known impacts of human occupants, who act as sources...... and sinks of indoor chemicals, and whose activities (e.g., cooking, cleaning, smoking) can lead to extremely high pollutant concentrations. As we begin to use increasingly sensitive and selective instrumentation indoors, we are learning more about chemistry in this relatively understudied environment....

  8. Hydrocarbon production with nuclear explosives

    International Nuclear Information System (INIS)

    Wade Watkins, J.

    1970-01-01

    The tremendous energy of nuclear explosives and the small dimensions of the explosive package make an ideal combination for drill-hole explosive emplacement in deep, thick hydrocarbon deposits. Potential applications exist in fracturing low permeability natural-gas and petroleum formations for stimulating production, fracturing oil shale to permit in situ retorting, and creating storage chimneys for natural gas, liquefied petroleum gas, petroleum, petroleum products, helium, and other fluids. Calculations show, for example, that less than 100 shots per year would be needed to stabilize the natural gas reserves to production ratio. Under the Government-industry Plowshare program, two experiments, Projects Gasbuggy and Rulison, were conducted to stimulate natural gas production from low-permeability formations. Incomplete information indicates that both were technically successful. Potential problems associated with the use of nuclear explosives for underground engineering applications are radioactive contamination, maximum yield limitations, high costs of detonating contained nuclear explosives, and adverse public opinion. Results at Project Gasbuggy and other considerations indicated that the problem of radioactive contamination was about as predicted and not an insurmountable one. Also, it was demonstrated that shots at adequate depths could be detonated without appreciable damage to existing surface and subsurface buildings, natural features, and equipment. However, costs must be reduced and the public must be better informed before these techniques can be widely used in field operations. On the basis of present knowledge, the potential of nuclear-explosive stimulation of hydrocarbon production appears good. Additional field experiments will be required to adequately explore that potential. (author)

  9. Hydrocarbon production with nuclear explosives

    Energy Technology Data Exchange (ETDEWEB)

    Wade Watkins, J [Petroleum Research, Bureau of Mines, U.S. Department of the Interior, Washington, DC (United States)

    1970-05-01

    The tremendous energy of nuclear explosives and the small dimensions of the explosive package make an ideal combination for drill-hole explosive emplacement in deep, thick hydrocarbon deposits. Potential applications exist in fracturing low permeability natural-gas and petroleum formations for stimulating production, fracturing oil shale to permit in situ retorting, and creating storage chimneys for natural gas, liquefied petroleum gas, petroleum, petroleum products, helium, and other fluids. Calculations show, for example, that less than 100 shots per year would be needed to stabilize the natural gas reserves to production ratio. Under the Government-industry Plowshare program, two experiments, Projects Gasbuggy and Rulison, were conducted to stimulate natural gas production from low-permeability formations. Incomplete information indicates that both were technically successful. Potential problems associated with the use of nuclear explosives for underground engineering applications are radioactive contamination, maximum yield limitations, high costs of detonating contained nuclear explosives, and adverse public opinion. Results at Project Gasbuggy and other considerations indicated that the problem of radioactive contamination was about as predicted and not an insurmountable one. Also, it was demonstrated that shots at adequate depths could be detonated without appreciable damage to existing surface and subsurface buildings, natural features, and equipment. However, costs must be reduced and the public must be better informed before these techniques can be widely used in field operations. On the basis of present knowledge, the potential of nuclear-explosive stimulation of hydrocarbon production appears good. Additional field experiments will be required to adequately explore that potential. (author)

  10. Safety engineering experiments of explosives

    Energy Technology Data Exchange (ETDEWEB)

    Ishikawa, Noboru

    1987-07-24

    The outline of large scale experiments carried out every year since 1969 to obtain fundamental data and then establish the safety engineering standards concerning the manufacturing, storage and transportation, etc. of all explosives was described. Because it becomes recently difficult to ensure the safety distance in powder magazines and powder plants, the sandwich structure with sand is thought to be suitable as the neighboring barrier walls. The special vertical structure for embankments to provide against a emergency explosion is effective to absorb the blast. Explosion behaviors such as initiating sensitivity, detonation, sympathetic detonation, and shock occurence of the ANFO explosives in place of dynamite and the slurry explosives were studied. The safety engineering standards for the manufacturing and application of explosives were studied to establish because accidents by tabacco fire are not still distinguished. Much data concerning early stage fire fighting, a large quantity of flooding and shock occurence from a assumption of ignition during machining in the propellants manufacturing plant, could be obtained. Basic studies were made to prevent pollution in blasting sites. Collected data are utilized for the safety administration after sufficient discussion. (4 figs, 2 tabs, 3 photos, 17 refs)

  11. Explosive Characteristics of Carbonaceous Nanoparticles

    Science.gov (United States)

    Turkevich, Leonid; Fernback, Joseph; Dastidar, Ashok

    2013-03-01

    Explosion testing has been performed on 20 codes of carbonaceous particles. These include SWCNTs (single-walled carbon nanotubes), MWCNTs (multi-walled carbon nanotubes), CNFs (carbon nanofibers), graphene, diamond, fullerene, carbon blacks and graphites. Explosion screening was performed in a 20 L explosion chamber (ASTM E1226-10 protocol), at a (dilute) concentration of 500 g/m3, using a 5 kJ ignition source. Time traces of overpressure were recorded. Samples exhibited overpressures of 5-7 bar, and deflagration index KSt = V1/3 (dp/pt)max ~ 10 - 80 bar-m/s, which places these materials in European Dust Explosion Class St-1 (similar to cotton and wood dust). There was minimal variation between these different materials. The explosive characteristics of these carbonaceous powders are uncorrelated with particle size (BET specific surface area). Additional tests were performed on selected materials to identify minimum explosive concentration [MEC]. These materials exhibit MEC ~ 101 -102 g/m3 (lower than the MEC for coals). The concentration scans confirm that the earlier screening was performed under fuel-rich conditions (i.e. the maximum over-pressure and deflagration index exceed the screening values); e.g. the true fullerene KSt ~ 200 bar-m/s, placing it borderline St-1/St-2. Work supported through the NIOSH Nanotechnology Research Center (NTRC)

  12. Trace explosives sensor testbed (TESTbed)

    Science.gov (United States)

    Collins, Greg E.; Malito, Michael P.; Tamanaha, Cy R.; Hammond, Mark H.; Giordano, Braden C.; Lubrano, Adam L.; Field, Christopher R.; Rogers, Duane A.; Jeffries, Russell A.; Colton, Richard J.; Rose-Pehrsson, Susan L.

    2017-03-01

    A novel vapor delivery testbed, referred to as the Trace Explosives Sensor Testbed, or TESTbed, is demonstrated that is amenable to both high- and low-volatility explosives vapors including nitromethane, nitroglycerine, ethylene glycol dinitrate, triacetone triperoxide, 2,4,6-trinitrotoluene, pentaerythritol tetranitrate, and hexahydro-1,3,5-trinitro-1,3,5-triazine. The TESTbed incorporates a six-port dual-line manifold system allowing for rapid actuation between a dedicated clean air source and a trace explosives vapor source. Explosives and explosives-related vapors can be sourced through a number of means including gas cylinders, permeation tube ovens, dynamic headspace chambers, and a Pneumatically Modulated Liquid Delivery System coupled to a perfluoroalkoxy total-consumption microflow nebulizer. Key features of the TESTbed include continuous and pulseless control of trace vapor concentrations with wide dynamic range of concentration generation, six sampling ports with reproducible vapor profile outputs, limited low-volatility explosives adsorption to the manifold surface, temperature and humidity control of the vapor stream, and a graphical user interface for system operation and testing protocol implementation.

  13. Data assimilation in atmospheric chemistry models: current status and future prospects for coupled chemistry meteorology models

    OpenAIRE

    M. Bocquet; H. Elbern; H. Eskes; M. Hirtl; R. Žabkar; G. R. Carmichael; J. Flemming; A. Inness; M. Pagowski; J. L. Pérez Camaño; P. E. Saide; R. San Jose; M. Sofiev; J. Vira; A. Baklanov

    2015-01-01

    Data assimilation is used in atmospheric chemistry models to improve air quality forecasts, construct re-analyses of three-dimensional chemical (including aerosol) concentrations and perform inverse modeling of input variables or model parameters (e.g., emissions). Coupled chemistry meteorology models (CCMM) are atmospheric chemistry models that simulate meteorological processes and chemical transformations jointly. They offer the possibility to assimilate both meteorologica...

  14. Air pollution in the Benelux/Rhine-Ruhr area: Numerical simulations with a multi-scale regional chemistry-transport model

    Science.gov (United States)

    Memmesheimer, M.; Jakobs, H. J.; Wurzler, S.; Friese, E.; Piekorz, G.; Ebel, A.

    2009-04-01

    The Rhine-Ruhr area is a strongly industrialized region with about 10 Million inhabitants. It is one of the regions in Europe, which has the characteristics of a megacity with respect to population density, traffic, industry and environmental issues. The main centre of European steel production and the biggest inland port of the world is located in Duisburg, one of the major cities in the Rhine-Ruhr area. Together with the nearby urban agglomerations in the Benelux area including Brussels, Amsterdam and in particular Rotterdam as one of the most important sea-harbours of the world together with Singapore and Shanghai, it forms one of the regions in Europe heavily loaded with air pollutants as ozone, NO2 and particulate matter. Ammonia emissions outside the urban agglomerations but within the domain are also on a quite high level due to intense agricultural usage in Benelux, North-Rhine-Westphalia and lower Saxony. Therefore this area acts also as an important source region for gaseous precursors contributing to the formation of secondary particles in the atmosphere. The Benelux/Rhine-Ruhr area therefore has been selected within the framework of the recently established FP7 research project CityZen as one hot spot for detailed investigations of the past and current status of air pollution and its future development on different spatial and temporal scales. Some examples from numerical simulations with the regional multi-scale chemistry transport model EURAD for Central Europe and the Rhine-Ruhr area will be presented. The model calculates the transport, chemical transformations and deposition of trace constituents in the troposphere from the surface up to about 16 km using MM5 as meteorological driver, the RACM-MIM gas-phase chemistry and MADE-SORGAM for the treatment of particulate matter. Horizontal grid sizes are in the range of 100 km down to 1 km for heavily polluted urbanized areas within Benelux/Rhine-Ruhr. The planetary boundary layer is resolved by 15

  15. Handbook of heterocyclic chemistry

    National Research Council Canada - National Science Library

    Katritzky, Alan R

    2010-01-01

    ... Heterocyclic Chemistry I (1984) Comprehensive Heterocyclic Chemistry II (1996) Comprehensive Heterocyclic Chemistry III (2008) Comprehensive Organic Functional Group Transformations I (1995) Compreh...

  16. Reinventing Chemistry

    OpenAIRE

    Whitesides, George McClelland

    2015-01-01

    Chemistry is in a period of change, from an era focused on molecules and reactions, to one in which manipulations of systems of molecules and reactions will be essential parts of controlling larger systems. This Essay traces paths from the past to possible futures.

  17. Coulomb explosion during the early stages of the reaction of alkali metals with water

    Czech Academy of Sciences Publication Activity Database

    Mason, Philip E.; Uhlig, Frank; Vaněk, Václav; Buttersack, T.; Bauerecker, S.; Jungwirth, Pavel

    2015-01-01

    Roč. 7, č. 3 (2015), s. 250-254 ISSN 1755-4330 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : sodium-potasium alloy * water * coulomb explosion * high-speed camera * molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 27.893, year: 2015

  18. Algorithm describing pressure distribution of non-contact TNT explosion

    Directory of Open Access Journals (Sweden)

    Radosław Kiciński

    2014-12-01

    Full Text Available [b]Abstract[/b]. The aim of this study is to develop a computational algorithm, describing the shock wave pressure distribution in the space induced by non-contact TNT explosion. The procedure describes pressure distribution on a damp surface of the hull. Simulations have been carried out using Abaqus/CAE. The study also shows the pressure waveform descriptions provided by various authors and presents them in charts. The formulated conclusions convince efficiency of the algorithm application.[b]Keywords:[/b] Underwater explosion, shock wave, CAE, TNT, Kobben class submarine

  19. Approximating the r-process on earth with thermonuclear explosions

    International Nuclear Information System (INIS)

    Becker, S.A.

    1992-01-01

    The astrophysical r-process can be approximately simulated in certain types of thermonuclear explosions. Between 1952 and 1969 twenty-three nuclear tests were fielded by the United States which had as one of their objectives the production of heavy transuranic elements. Of these tests, fifteen were at least partially successful. Some of these shots were conducted under the project Plowshare Peaceful Nuclear Explosion Program as scientific research experiments. A review of the program, target nuclei used, and heavy element yields achieved, will be presented as well as discussion of plans for a new experiment in a future nuclear test

  20. The effect of explosive percentage on underwater explosion energy release of hexanitrohexaazaisowurtzitane and octogen based aluminized explosives

    Directory of Open Access Journals (Sweden)

    Qingjie Jiao

    2018-03-01

    Full Text Available To control the explosion energy output by optimizing explosive components is a key requirement in a number of different application areas. The effect of different Al/O Ratio on underwater explosion of aluminized explosives has been studied detailedly. However, the effect of explosive percentage in the same Al/O Ratio is rarely researched, especially for Hexanitrohexaazaisowurtzitane (CL-20 based aluminized explosives. In this study, we performed the underwater explosion experiments with 1.2-kilogram explosives in order to investigate the explosion energy released from CL-20 and Octogen (HMX based aluminized explosives. The percentage of the explosive varied from 5% to 30% and it is shown that: the shockwave peak pressure (pm grows gradually; shock wave energy (Es continues increasing, bubble energy (Eb increases then decreases peaking at 15% for both formulas, and the total energy (E and energy release rate (η peak at 20% for CL-20 and 15% for HMX. This paper outlines the physical mechanism of Eb change under the influence of an aluminium initial reaction temperature and reaction active detonation product percentage coupling. The result shows that CL-20 is superior as a new high explosive and has promising application prospects in the regulation of explosive energy output for underwater explosives.

  1. The effect of explosive percentage on underwater explosion energy release of hexanitrohexaazaisowurtzitane and octogen based aluminized explosives

    Science.gov (United States)

    Jiao, Qingjie; Wang, Qiushi; Nie, Jianxin; Guo, Xueyong; Zhang, Wei; Fan, Wenqi

    2018-03-01

    To control the explosion energy output by optimizing explosive components is a key requirement in a number of different application areas. The effect of different Al/O Ratio on underwater explosion of aluminized explosives has been studied detailedly. However, the effect of explosive percentage in the same Al/O Ratio is rarely researched, especially for Hexanitrohexaazaisowurtzitane (CL-20) based aluminized explosives. In this study, we performed the underwater explosion experiments with 1.2-kilogram explosives in order to investigate the explosion energy released from CL-20 and Octogen (HMX) based aluminized explosives. The percentage of the explosive varied from 5% to 30% and it is shown that: the shockwave peak pressure (pm) grows gradually; shock wave energy (Es) continues increasing, bubble energy (Eb) increases then decreases peaking at 15% for both formulas, and the total energy (E) and energy release rate (η) peak at 20% for CL-20 and 15% for HMX. This paper outlines the physical mechanism of Eb change under the influence of an aluminium initial reaction temperature and reaction active detonation product percentage coupling. The result shows that CL-20 is superior as a new high explosive and has promising application prospects in the regulation of explosive energy output for underwater explosives.

  2. Molecular Outflows: Explosive versus Protostellar

    Energy Technology Data Exchange (ETDEWEB)

    Zapata, Luis A.; Rodríguez, Luis F.; Palau, Aina; Loinard, Laurent [Instituto de Radioastronomía y Astrofísica, UNAM, Apdo. Postal 3-72 (Xangari), 58089 Morelia, Michoacán, México (Mexico); Schmid-Burgk, Johannes [Max-Planck-Institut für Radioastronomie, Auf dem Hügel 69, D-53121, Bonn (Germany)

    2017-02-10

    With the recent recognition of a second, distinctive class of molecular outflows, namely the explosive ones not directly connected to the accretion–ejection process in star formation, a juxtaposition of the morphological and kinematic properties of both classes is warranted. By applying the same method used in Zapata et al., and using {sup 12}CO( J = 2-1) archival data from the Submillimeter Array, we contrast two well-known explosive objects, Orion KL and DR21, to HH 211 and DG Tau B, two flows representative of classical low-mass protostellar outflows. At the moment, there are only two well-established cases of explosive outflows, but with the full availability of ALMA we expect that more examples will be found in the near future. The main results are the largely different spatial distributions of the explosive flows, consisting of numerous narrow straight filament-like ejections with different orientations and in almost an isotropic configuration, the redshifted with respect to the blueshifted components of the flows (maximally separated in protostellar, largely overlapping in explosive outflows), the very-well-defined Hubble flow-like increase of velocity with distance from the origin in the explosive filaments versus the mostly non-organized CO velocity field in protostellar objects, and huge inequalities in mass, momentum, and energy of the two classes, at least for the case of low-mass flows. Finally, all the molecular filaments in the explosive outflows point back to approximately a central position (i.e., the place where its “exciting source” was located), contrary to the bulk of the molecular material within the protostellar outflows.

  3. Multistage reaction pathways in detonating high explosives

    International Nuclear Information System (INIS)

    Li, Ying; Kalia, Rajiv K.; Nakano, Aiichiro; Nomura, Ken-ichi; Vashishta, Priya

    2014-01-01

    Atomistic mechanisms underlying the reaction time and intermediate reaction products of detonating high explosives far from equilibrium have been elusive. This is because detonation is one of the hardest multiscale physics problems, in which diverse length and time scales play important roles. Here, large spatiotemporal-scale reactive molecular dynamics simulations validated by quantum molecular dynamics simulations reveal a two-stage reaction mechanism during the detonation of cyclotrimethylenetrinitramine crystal. Rapid production of N 2 and H 2 O within ∼10 ps is followed by delayed production of CO molecules beyond ns. We found that further decomposition towards the final products is inhibited by the formation of large metastable carbon- and oxygen-rich clusters with fractal geometry. In addition, we found distinct unimolecular and intermolecular reaction pathways, respectively, for the rapid N 2 and H 2 O productions

  4. Multistage reaction pathways in detonating high explosives

    Energy Technology Data Exchange (ETDEWEB)

    Li, Ying [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439 (United States); Kalia, Rajiv K.; Nakano, Aiichiro; Nomura, Ken-ichi; Vashishta, Priya [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States)

    2014-11-17

    Atomistic mechanisms underlying the reaction time and intermediate reaction products of detonating high explosives far from equilibrium have been elusive. This is because detonation is one of the hardest multiscale physics problems, in which diverse length and time scales play important roles. Here, large spatiotemporal-scale reactive molecular dynamics simulations validated by quantum molecular dynamics simulations reveal a two-stage reaction mechanism during the detonation of cyclotrimethylenetrinitramine crystal. Rapid production of N{sub 2} and H{sub 2}O within ∼10 ps is followed by delayed production of CO molecules beyond ns. We found that further decomposition towards the final products is inhibited by the formation of large metastable carbon- and oxygen-rich clusters with fractal geometry. In addition, we found distinct unimolecular and intermolecular reaction pathways, respectively, for the rapid N{sub 2} and H{sub 2}O productions.

  5. Atmospheric Pressure Chemical Ionization Sources Used in The Detection of Explosives by Ion Mobility Spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Waltman, Melanie J. [New Mexico Inst. of Mining and Technology, Socorro, NM (United States)

    2010-05-01

    Explosives detection is a necessary and wide spread field of research. From large shipping containers to airline luggage, numerous items are tested for explosives every day. In the area of trace explosives detection, ion mobility spectrometry (IMS) is the technique employed most often because it is a quick, simple, and accurate way to test many items in a short amount of time. Detection by IMS is based on the difference in drift times of product ions through the drift region of an IMS instrument. The product ions are created when the explosive compounds, introduced to the instrument, are chemically ionized through interactions with the reactant ions. The identity of the reactant ions determines the outcomes of the ionization process. This research investigated the reactant ions created by various ionization sources and looked into ways to manipulate the chemistry occurring in the sources.

  6. An empirical fast-neutron technique for detection of explosive-like materials

    International Nuclear Information System (INIS)

    Hussein, E.M.A.; Lord, P.M.; Bot, D.L.

    1990-01-01

    A method for detecting explosives in airport baggage using fast-neutron scattering and transmission measurements is presented. Ammonium nitrate (a commercial fertilizer) is used in the laboratory to simulate an explosive-like substance. The measurements are combined in Cartesian maps of normalized pairs of measurements. The existence of fertilizer manifests itself in these maps within a distinct region which is not significantly altered by the presence of surrounding materials. Monte Carlo simulations further confirm this phenomenon. (orig.)

  7. General phenomenology of underground nuclear explosions

    International Nuclear Information System (INIS)

    Derlich, S.; Supiot, F.

    1969-01-01

    An essentially qualitatively description is given of the phenomena related to underground nuclear explosions (explosion of a single unit, of several units in line, and simultaneous explosions). In the first chapter are described the phenomena which are common to contained explosions and to explosions forming craters (formation and propagation of a shock-wave causing the vaporization, the fusion and the fracturing of the medium). The second chapter describes the phenomena related to contained explosions (formation of a cavity with a chimney). The third chapter is devoted to the phenomenology of test explosions which form a crater; it describes in particular the mechanism of formation and the different types of craters as a function of the depth of the explosion and of the nature of the ground. The aerial phenomena connected with explosions which form a crater: shock wave in the air and focussing at a large distance, and dust clouds, are also dealt with. (authors) [fr

  8. Electromagnetic field effects in explosives

    Science.gov (United States)

    Tasker, Douglas

    2009-06-01

    Present and previous research on the effects of electromagnetic fields on the initiation and detonation of explosives and the electromagnetic properties of explosives are reviewed. Among the topics related to detonating explosives are: measurements of conductivity; enhancement of performance; and control of initiation and growth of reaction. Hayes...()^1 showed a strong correlation of peak electrical conductivity with carbon content of the detonation products. Ershov.......^2 linked detailed electrical conductivity measurements with reaction kinetics and this work was extended to enhance detonation performance electrically;...^3 for this, electrical power densities of the order of 100 TW/m^2 of explosive surface normal to the detonation front were required. However, small electrical powers are required to affect the initiation and growth of reaction.......^4,5 A continuation of this work will be reported. LA-UR 09-00873 .^1 B. Hayes, Procs. of 4th Symposium (International) on Detonation (1965), p. 595. ^2 A. Ershov, P. Zubkov, and L. Luk'yanchikov, Combustion, Explosion, and Shock Waves 10, 776-782 (1974). ^3 M. Cowperthwaite, Procs. 9th Detonation Symposium (1989), p. 388-395. ^4 M. A. Cook and T. Z. Gwyther, ``Influence of Electric Fields on Shock to Detonation Transition,'' (1965). ^5 D. Salisbury, R. Winter, and L. Biddle, Procs. of the APS Topical Conference on Shock Compression of Condensed Matter (2005) p. 1010-1013.

  9. Fluid-Structure Interaction Mechanisms for Close-In Explosions

    Directory of Open Access Journals (Sweden)

    Andrew B. Wardlaw Jr.

    2000-01-01

    Full Text Available This paper examines fluid-structure interaction for close-in internal and external underwater explosions. The resulting flow field is impacted by the interaction between the reflected explosion shock and the explosion bubble. This shock reflects off the bubble as an expansion that reduces the pressure level between the bubble and the target, inducing cavitation and its subsequent collapse that reloads the target. Computational examples of several close-in interaction cases are presented to document the occurrence of these mechanisms. By comparing deformable and rigid body simulations, it is shown that cavitation collapse can occur solely from the shock-bubble interaction without the benefit of target deformation. Addition of a deforming target lowers the flow field pressure, facilitates cavitation and cavitation collapse, as well as reducing the impulse of the initial shock loading.

  10. Explosive attractor solutions to a universal cubic delay equation

    Science.gov (United States)

    Sanz-Orozco, D.; Berk, H. L.

    2017-05-01

    New explosive attractor solutions have been found in a universal cubic delay equation that has been studied in both the plasma and the fluid mechanics literature. Through computational simulations and analytic approximations, it is found that the oscillatory component of the explosive mode amplitude solutions are described through multi-frequency Fourier expansions with respect to a pseudo-time variable. The spectral dependence of these solutions as a function of a system parameter, ϕ , is studied. The mode amplitude that is described in the explosive regime has two main features: a well-known envelope ( t 0 - t ) - 5 / 2 , with t0 the blow-up time of the amplitude, and a spectrum of discrete oscillations with ever-increasing frequencies, which may give experimental information about the properties of a system's equilibrium.

  11. Chemistry and physics

    International Nuclear Information System (INIS)

    Broerse, J.J.; Barendsen, G.W.; Kal, H.B.; Kogel, A.J. van der

    1983-01-01

    This book contains the extended abstracts of the contributions of the poster workshop sessions on chemistry and physics of the 7th international congress of radiation research. They cover the following main topics: primary processes in radiation physics and chemistry, general chemistry in radiation chemistry, DNA and model systems in radiation chemistry, molecules of biological interest in radiation chemistry, techniques in radiation chemistry, hot atom chemistry. refs.; figs.; tabs

  12. Explosion hazards of LPG-air mixtures in vented enclosure with obstacles.

    Science.gov (United States)

    Zhang, Qi; Wang, Yaxing; Lian, Zhen

    2017-07-15

    Numerical simulations were performed to study explosion characteristics of liquefied petroleum gas (LPG) explosion in enclosure with a vent. Unlike explosion overpressure and dynamic pressure, explosion temperature of the LPG-air mixture at a given concentration in a vented enclosure has very little variation with obstacle numbers for a given blockage ratio. For an enclosure without obstacle, explosion overpressures for the stoichiometric mixtures and the fuel-lean mixtures reach their maximum within the vent and that for fuel-rich mixture reaches its maximum beyond and near the vent. Dynamic pressures produced by an indoor LPG explosion reach their maximum always beyond the vent no matter obstacles are present or not in the enclosure. A LPG explosion in a vented enclosure with built-in obstacles is strong enough to make the brick and mortar wall with a thickness of 370mm damaged. If there is no obstacle in the enclosure, the lower explosion pressure of several kPa can not break the brick and mortar wall with a thickness of 370mm. For a LPG explosion produced in an enclosure with a vent, main hazards, within the vent, are overpressure and high temperature. However main hazards are dynamic pressure, blast wind, and high temperature beyond the vent. Copyright © 2017 Elsevier B.V. All rights reserved.

  13. Sensitivity of numerical dispersion modeling to explosive source parameters

    International Nuclear Information System (INIS)

    Baskett, R.L.; Cederwall, R.T.

    1991-01-01

    The calculation of downwind concentrations from non-traditional sources, such as explosions, provides unique challenges to dispersion models. The US Department of Energy has assigned the Atmospheric Release Advisory Capability (ARAC) at the Lawrence Livermore National Laboratory (LLNL) the task of estimating the impact of accidental radiological releases to the atmosphere anywhere in the world. Our experience includes responses to over 25 incidents in the past 16 years, and about 150 exercises a year. Examples of responses to explosive accidents include the 1980 Titan 2 missile fuel explosion near Damascus, Arkansas and the hydrogen gas explosion in the 1986 Chernobyl nuclear power plant accident. Based on judgment and experience, we frequently estimate the source geometry and the amount of toxic material aerosolized as well as its particle size distribution. To expedite our real-time response, we developed some automated algorithms and default assumptions about several potential sources. It is useful to know how well these algorithms perform against real-world measurements and how sensitive our dispersion model is to the potential range of input values. In this paper we present the algorithms we use to simulate explosive events, compare these methods with limited field data measurements, and analyze their sensitivity to input parameters. 14 refs., 7 figs., 2 tabs

  14. Modeling the explosion-source region: An overview

    International Nuclear Information System (INIS)

    Glenn, L.A.

    1993-01-01

    The explosion-source region is defined as the region surrounding an underground explosion that cannot be described by elastic or anelastic theory. This region extends typically to ranges up to 1 km/(kt) 1/3 but for some purposes, such as yield estimation via hydrodynamic means (CORRTEX and HYDRO PLUS), the maximum range of interest is less by an order of magnitude. For the simulation or analysis of seismic signals, however, what is required is the time resolved motion and stress state at the inelastic boundary. Various analytic approximations have been made for these boundary conditions, but since they rely on near-field empirical data they cannot be expected to reliably extrapolate to different explosion sites. More important, without some knowledge of the initial energy density and the characteristics of the medium immediately surrounding the explosion, these simplified models are unable to distinguish chemical from nuclear explosions, identify cavity decoupling, or account for such phenomena as anomalous dissipation via pore collapse

  15. Explosive synchronization coexists with classical synchronization in the Kuramoto model

    Energy Technology Data Exchange (ETDEWEB)

    Danziger, Michael M., E-mail: michael.danziger@biu.ac.il; Havlin, Shlomo [Department of Physics, Bar-Ilan University, Ramat Gan (Israel); Moskalenko, Olga I.; Kurkin, Semen A. [Faculty of Nonlinear Processes, Saratov State University, Astrakhanskaya, 83, Saratov 410012 (Russian Federation); Saratov State Technical University, Politehnicheskaya, 77, Saratov 410054 (Russian Federation); Zhang, Xiyun [Department of Physics, East China Normal University, Shanghai 200062 (China); Boccaletti, Stefano [CNR-Institute of Complex Systems, Via Madonna del Piano 10, 50019 Sesto Fiorentino, Florence (Italy); The Italian Embassy in Israel, 25 Hamered Street, 68125 Tel Aviv (Israel)

    2016-06-15

    Explosive synchronization has recently been reported in a system of adaptively coupled Kuramoto oscillators, without any conditions on the frequency or degree of the nodes. Here, we find that, in fact, the explosive phase coexists with the standard phase of the Kuramoto oscillators. We determine this by extending the mean-field theory of adaptively coupled oscillators with full coupling to the case with partial coupling of a fraction f. This analysis shows that a metastable region exists for all finite values of f > 0, and therefore explosive synchronization is expected for any perturbation of adaptively coupling added to the standard Kuramoto model. We verify this theory with GPU-accelerated simulations on very large networks (N ∼ 10{sup 6}) and find that, in fact, an explosive transition with hysteresis is observed for all finite couplings. By demonstrating that explosive transitions coexist with standard transitions in the limit of f → 0, we show that this behavior is far more likely to occur naturally than was previously believed.

  16. Radioanalytical chemistry

    International Nuclear Information System (INIS)

    1982-01-01

    The bibliography of Hungarian literature in the field of radioanalytical chemistry covers the four-year period 1976-1979. The list of papers contains 290 references in the alphabetical order of the first authors. The majority of the titles belongs to neutron activation analysis, labelling, separation and determination of radioactive isotopes. Other important fields like radioimmunoassay, environmental protection etc. are covered as well. (Sz.J.)

  17. Analytical chemistry

    International Nuclear Information System (INIS)

    Anon.

    1985-01-01

    The division for Analytical Chemistry continued to try and develope an accurate method for the separation of trace amounts from mixtures which, contain various other elements. Ion exchange chromatography is of special importance in this regard. New separation techniques were tried on certain trace amounts in South African standard rock materials and special ceramics. Methods were also tested for the separation of carrier-free radioisotopes from irradiated cyclotron discs

  18. Industrial chemistry engineering

    International Nuclear Information System (INIS)

    1993-01-01

    This book on industrial chemistry engineering is divided in two parts. The first part deals with industrial chemistry, inorganic industrial chemistry, organic industrial chemistry, analytical chemistry and practical questions. The last parts explain the chemical industry, a unit parts and thermodynamics in chemical industry and reference. It reveals the test subjects for the industrial chemistry engineering with a written examination and practical skill.

  19. Green chemistry

    International Nuclear Information System (INIS)

    Warner, John C.; Cannon, Amy S.; Dye, Kevin M.

    2004-01-01

    A grand challenge facing government, industry, and academia in the relationship of our technological society to the environment is reinventing the use of materials. To address this challenge, collaboration from an interdisciplinary group of stakeholders will be necessary. Traditionally, the approach to risk management of materials and chemicals has been through inerventions intended to reduce exposure to materials that are hazardous to health and the environment. In 1990, the Pollution Prevention Act encouraged a new tact-elimination of hazards at the source. An emerging approach to this grand challenge seeks to embed the diverse set of environmental perspectives and interests in the everyday practice of the people most responsible for using and creating new materials--chemists. The approach, which has come to be known as Green Chemistry, intends to eliminate intrinsic hazard itself, rather than focusing on reducing risk by minimizing exposure. This chapter addresses the representation of downstream environmental stakeholder interests in the upstream everyday practice that is reinventing chemistry and its material inputs, products, and waste as described in the '12 Principles of Green Chemistry'

  20. Dimethylsulfide chemistry: annual, seasonal, and spatial impacts on SO_4^(2-)

    Science.gov (United States)

    We incorporated oceanic emissions and atmospheric chemistry of dimethylsulfide (DMS) into the hemispheric Community Multiscale Air Quality model and performed annual model simulations without and with DMS chemistry. The model without DMS chemistry predicts higher concentrations o...

  1. Inhomogeneous wire explosion in water

    International Nuclear Information System (INIS)

    Hwangbo, C.K.; Kong, H.J.; Lee, S.S.

    1980-01-01

    Inhomogeneous processes are observed in underwater copper wire explosion induced by a condensed capacitor discharge. The wire used is 0.1 mm in diameter and 10 mm long, and the capacitor of 2 μF is charged to 5 KV. A N 2 laser is used for the diagnostic of spatial extension of exploding copper vapour. The photographs obtained in this experiment show unambiguously the inhomogeneous explosion along the exploding wire. The quenching of plasma by the surrounding water inhibits the expansion of the vapour. It is believed the observed inhomogeneous explosion along the wire is located and localized around Goronkin's striae, which was first reported by Goronkin and discussed by Froengel as a pre-breakdown phenomenon. (author)

  2. Optimal dynamic detection of explosives

    Energy Technology Data Exchange (ETDEWEB)

    Moore, David Steven [Los Alamos National Laboratory; Mcgrane, Shawn D [Los Alamos National Laboratory; Greenfield, Margo T [Los Alamos National Laboratory; Scharff, R J [Los Alamos National Laboratory; Rabitz, Herschel A [PRINCETON UNIV; Roslund, J [PRINCETON UNIV

    2009-01-01

    The detection of explosives is a notoriously difficult problem, especially at stand-off distances, due to their (generally) low vapor pressure, environmental and matrix interferences, and packaging. We are exploring optimal dynamic detection to exploit the best capabilities of recent advances in laser technology and recent discoveries in optimal shaping of laser pulses for control of molecular processes to significantly enhance the standoff detection of explosives. The core of the ODD-Ex technique is the introduction of optimally shaped laser pulses to simultaneously enhance sensitivity of explosives signatures while reducing the influence of noise and the signals from background interferents in the field (increase selectivity). These goals are being addressed by operating in an optimal nonlinear fashion, typically with a single shaped laser pulse inherently containing within it coherently locked control and probe sub-pulses. With sufficient bandwidth, the technique is capable of intrinsically providing orthogonal broad spectral information for data fusion, all from a single optimal pulse.

  3. Calculating overpressure from BLEVE explosions

    Energy Technology Data Exchange (ETDEWEB)

    Planas-Cuchi, E.; Casal, J. [Universitat Politecnica de Catalunya, Barcelona (Spain). Department of Chemical Engineering, Centre for Technological Risk Studies; Salla, J.M. [Universitat Politecnica de Catalunya, Barcelona (Spain). Department of Heat Engines

    2004-11-01

    Although a certain number of authors have analyzed the prediction of boiling liquid expanding vapour explosion (BLEVE) and fireball effects, only very few of them have proposed methodologies for predicting the overpressure from such explosions. In this paper, the methods previously published are discussed and shown to introduce a significant overestimation due to erroneous thermodynamic assumptions - ideal gas behaviour and isentropic vapour expansion - on which they are based (in fact, they give the maximum value of overpressure which can be caused by a BLEVE). A new approach is proposed, based on the - more realistic - assumption of an adiabatic and irreversible expansion process; the real properties of the substance involved in the explosion are used. The two methods are compared through the application to a given case. (author)

  4. The vapor pressures of explosives

    Energy Technology Data Exchange (ETDEWEB)

    Ewing, Robert G.; Waltman, Melanie J.; Atkinson, David A.; Grate, Jay W.; Hotchkiss, Peter

    2013-01-05

    The vapor pressures of many explosive compounds are extremely low and thus determining accurate values proves difficult. Many researchers, using a variety of methods, have measured and reported the vapor pressures of explosives compounds at single temperatures, or as a function of temperature using vapor pressure equations. There are large variations in reported vapor pressures for many of these compounds, and some errors exist within individual papers. This article provides a review of explosive vapor pressures and describes the methods used to determine them. We have compiled primary vapor pressure relationships traceable to the original citations and include the temperature ranges for which they have been determined. Corrected values are reported as needed and described in the text. In addition, after critically examining the available data, we calculate and tabulate vapor pressures at 25 °C.

  5. Evidence for nearby supernova explosions

    International Nuclear Information System (INIS)

    Benitez, Narciso; Maiz-Apellaniz, Jesus; Canelles, Matilde

    2002-01-01

    Supernova (SN) explosions are one of the most energetic--and potentially lethal--phenomena in the Universe. We show that the Scorpius-Centaurus OB association, a group of young stars currently located at ∼130 pc from the Sun, has generated 20 SN explosions during the last 11 Myr, some of them probably as close as 40 pc to our planet. The deposition on Earth of 60 Fe atoms produced by these explosions can explain the recent measurements of an excess of this isotope in deep ocean crust samples. We propose that ∼2 Myr ago, one of the SNe exploded close enough to Earth to seriously damage the ozone layer, provoking or contributing to the Pliocene-Pleistocene boundary marine extinction

  6. Premixed flame chemistry of a gasoline primary reference fuel surrogate

    KAUST Repository

    Selim, Hatem; Mohamed, Samah; Hansen, Nils; Sarathy, Mani

    2017-01-01

    Investigating the combustion chemistry of gasoline surrogate fuels promises to improve detailed reaction mechanisms used for simulating their combustion. In this work, the combustion chemistry of one of the simplest, but most frequently used

  7. The metod development for determination of diazodinitrofenol explosive

    OpenAIRE

    Ihnát, Lukáš

    2012-01-01

    Charles University in Prague Faculty of Pharmacy in Hradec Králové Department of Analytical Chemistry Consultant: Doc. RNDr. Dalibor Šatínský, PhD. Diploma Thesis Title: The method development for determination of diazodinitrofenol explosive A new HPLC method for determination of diazodinitrophenol alongside with sodium picramate was developed and optimized. Column Ascentis® Express C18 10cm x 3mm; 2.7µm particles was select as most suitable one. Detection of compounds was performed at 220 nm...

  8. ICPP custom dissolver explosion recovery

    International Nuclear Information System (INIS)

    Demmer, R.; Hawk, R.

    1992-01-01

    This report discusses the recovery from the February 9, 1991 small scale explosion in a custom processing dissolver at the Idaho Chemical Processing Plant. Custom processing is a small scale dissolution facility which processes nuclear material in an economical fashion. The material dissolved in this facility was uranium metal, uranium oxides, and uranium/fissium alloy in nitric acid. The paper explained the release of fission material, and the decontamination and recovery of the fuel material. The safety and protection procedures were also discussed. Also described was the chemical analysis which was used to speculate the most probable cause of the explosion. (MB)

  9. System for detecting nuclear explosions

    International Nuclear Information System (INIS)

    Rawls, L.E.

    1978-01-01

    Apparatus for detecting underground nuclear explosions is described that is comprised of an antenna located in the dielectric substance of a deep waveguide in the earth and adapted to detect low frequency electromagnetic waves generated by a nuclear explosion, the deep waveguide comprising the high conductivity upper sedimentary layers of the earth, the dielectric basement rock, and a high conductivity layer of basement rock due to the increased temperature thereof at great depths, and means for receiving the electromagnetic waves detected by said antenna means

  10. Biological consequences of atomic explosions

    International Nuclear Information System (INIS)

    Messerschmidt, O.

    1984-01-01

    After an introductory chapter of the development and properties of nuclear weapons and the events of Hiroshima and Nagasaki, this books shows the effects of atomic explosions for man: effects of the pressure wave, thermal radiation, initial nuclear radiation alone or in conjunction and possible medical help. In addition the less massive damage caused by induced radioactivity and fallout, their prevention resp. treatment and the malignant/nonmalignant late effects are discussed. A further chapter deals with the psychological and epidemiological effects of atomic explosions, the consequences for food and water supply, and the construction of shetters. The last chapter is concerned with the problem of organising medical help. (MG) [de

  11. Organic Chemistry in Space

    Science.gov (United States)

    Charnley, Steven

    2009-01-01

    Astronomical observations, theoretical modeling, laboratory simulation and analysis of extraterrestrial material have enhanced our knowledge of the inventory of organic matter in the interstellar medium (ISM) and on small bodies such as comets and asteroids (Ehrenfreund & Charnley 2000). Comets, asteroids and their fragments, meteorites and interplanetary dust particles (IDPs), contributed significant amounts of extraterrestrial organic matter to the young Earth. This material degraded and reacted in a terrestrial prebiotic chemistry to form organic structures that may have served as building blocks for life on the early Earth. In this talk I will summarize our current understanding of the organic composition and chemistry of interstellar clouds. Molecules of astrobiological relevance include the building blocks of our genetic material: nucleic acids, composed of subunits such as N-heterocycles (purines and pyrimidines), sugars and amino acids. Signatures indicative of inheritance of pristine and modified interstellar material in comets and meteorites will also be discussed.

  12. The Interplay of Opacities and Rotation in Promoting the Explosion of Core-Collapse Supernovae

    Science.gov (United States)

    Vartanyan, David; Burrows, Adam; Radice, David

    2018-01-01

    For over five decades, the mechanism of explosion in core-collapse supernovae has been a central unsolved problem in astrophysics, challenging both our computational capabilities and our understanding of relevant physics. Current simulations often produce explosions, but they are at times underenergetic. The neutrino mechanism, wherein a fraction of emitted neutrinos is absorbed in the mantle of the star to reignite the stalled shock, remains the dominant model for reviving explosions in massive stars undergoing core collapse. We present here a diverse suite of 2D axisymmetric simulations produced by FORNAX, a highly parallelizable multidimensional supernova simulation code. We explore the effects of various corrections, including the many-body correction, to neutrino-matter opacities and the possible role of rotation in promoting explosion amongst various core-collapse progenitors.

  13. Delayed signatures of underground nuclear explosions

    Science.gov (United States)

    Carrigan, Charles R.; Sun, Yunwei; Hunter, Steven L.; Ruddle, David G.; Wagoner, Jeffrey L.; Myers, Katherine B. L.; Emer, Dudley F.; Drellack, Sigmund L.; Chipman, Veraun D.

    2016-03-01

    Radionuclide signals from underground nuclear explosions (UNEs) are strongly influenced by the surrounding hydrogeologic regime. One effect of containment is delay of detonation-produced radioxenon reaching the surface as well as lengthening of its period of detectability compared to uncontained explosions. Using a field-scale tracer experiment, we evaluate important transport properties of a former UNE site. We observe the character of signals at the surface due to the migration of gases from the post-detonation chimney under realistic transport conditions. Background radon signals are found to be highly responsive to cavity pressurization suggesting that large local radon anomalies may be an indicator of a clandestine UNE. Computer simulations, using transport properties obtained from the experiment, track radioxenon isotopes in the chimney and their migration to the surface. They show that the chimney surrounded by a fractured containment regime behaves as a leaky chemical reactor regarding its effect on isotopic evolution introducing a dependence on nuclear yield not previously considered. This evolutionary model for radioxenon isotopes is validated by atmospheric observations of radioxenon from a 2013 UNE in the Democratic People’s Republic of Korea (DPRK). Our model produces results similar to isotopic observations with nuclear yields being comparable to seismic estimates.

  14. Theoretical chemistry periodicities in chemistry and biology

    CERN Document Server

    Eyring, Henry

    1978-01-01

    Theoretical Chemistry: Periodicities in Chemistry and Biology, Volume 4 covers the aspects of theoretical chemistry. The book discusses the stably rotating patterns of reaction and diffusion; the chemistry of inorganic systems exhibiting nonmonotonic behavior; and population cycles. The text also describes the mathematical modeling of excitable media in neurobiology and chemistry; oscillating enzyme reactions; and oscillatory properties and excitability of the heart cell membrane. Selected topics from the theory of physico-chemical instabilities are also encompassed. Chemists, mechanical engin

  15. Solution chemistry

    Energy Technology Data Exchange (ETDEWEB)

    None

    1973-07-01

    Research progress is reported on studies in heavy element chemistry. Topics considered are: synergistic complexes of plutonyl ion; water uptake in synergistic systems; formation constants of some uranyl BETA -diketone complexes; thermodynamic acid dissociation constants of BETA -diketones; thermodynamic formation constants of uranyl BETA -diketonates; thiocyanate complexes of some trivalent lanthanides and actinides; stability constants of actinide complexes using dinonyl naphthalenesulfonic acid extraction; TBP extraction of actinides; stability constants of complexes of Pu(III) with 5- sulfosalicycllc acid; and solvent extraction behavior of Pu( VII). (DHM)

  16. Interstellar chemistry.

    Science.gov (United States)

    Klemperer, William

    2006-08-15

    In the past half century, radioastronomy has changed our perception and understanding of the universe. In this issue of PNAS, the molecular chemistry directly observed within the galaxy is discussed. For the most part, the description of the molecular transformations requires specific kinetic schemes rather than chemical thermodynamics. Ionization of the very abundant molecular hydrogen and atomic helium followed by their secondary reactions is discussed. The rich variety of organic species observed is a challenge for complete understanding. The role and nature of reactions involving grain surfaces as well as new spectroscopic observations of interstellar and circumstellar regions are topics presented in this special feature.

  17. Excavation research with chemical explosives

    International Nuclear Information System (INIS)

    Vandenberg, William E.; Day, Walter C.

    1970-01-01

    The US Army Engineer Nuclear Cratering Group (NCG) is located at the Lawrence Radiation Laboratory in Livermore, California. NCG was established in 1962 and assigned responsibility for technical program direction of the Corps of Engineers Nuclear Excavation Research Program. The major part of the experimental program has been the execution of chemical explosive excavation experiments. In the past these experiments were preliminary to planned nuclear excavation experiments. The experience gained and technology developed in accomplishing these experiments has led to an expansion of NCG's research mission. The overall research and development mission now includes the development of chemical explosive excavation technology to enable the Corps of Engineers to more economically accomplish Civil Works Construction projects of intermediate size. The current and future chemical explosive excavation experiments conducted by NCG will be planned so as to provide data that can be used in the development of both chemical and nuclear excavation technology. In addition, whenever possible, the experiments will be conducted at the specific sites of authorized Civil Works Construction Projects and will be designed to provide a useful portion of the engineering structures planned in that project. Currently, the emphasis in the chemical explosive excavation program is on the development of design techniques for producing specific crater geometries in a variety of media. Preliminary results of two such experiments are described in this paper; Project Pre-GONDOLA III, Phase III, Reservoir Connection Experiment; and a Safety Calibration Series for Project TUGBOAT, a small boat harbor excavation experiment

  18. Excavation research with chemical explosives

    Energy Technology Data Exchange (ETDEWEB)

    Vandenberg, William E; Day, Walter C [U.S. Army Engineer Nuclear Cratering Group, Lawrence Radiation Laboratory, Livermore, CA (United States)

    1970-05-01

    The US Army Engineer Nuclear Cratering Group (NCG) is located at the Lawrence Radiation Laboratory in Livermore, California. NCG was established in 1962 and assigned responsibility for technical program direction of the Corps of Engineers Nuclear Excavation Research Program. The major part of the experimental program has been the execution of chemical explosive excavation experiments. In the past these experiments were preliminary to planned nuclear excavation experiments. The experience gained and technology developed in accomplishing these experiments has led to an expansion of NCG's research mission. The overall research and development mission now includes the development of chemical explosive excavation technology to enable the Corps of Engineers to more economically accomplish Civil Works Construction projects of intermediate size. The current and future chemical explosive excavation experiments conducted by NCG will be planned so as to provide data that can be used in the development of both chemical and nuclear excavation technology. In addition, whenever possible, the experiments will be conducted at the specific sites of authorized Civil Works Construction Projects and will be designed to provide a useful portion of the engineering structures planned in that project. Currently, the emphasis in the chemical explosive excavation program is on the development of design techniques for producing specific crater geometries in a variety of media. Preliminary results of two such experiments are described in this paper; Project Pre-GONDOLA III, Phase III, Reservoir Connection Experiment; and a Safety Calibration Series for Project TUGBOAT, a small boat harbor excavation experiment.

  19. Experimental approach to explosive nucleosynthesis

    International Nuclear Information System (INIS)

    Kubono, S.

    1991-07-01

    Recent development of experimental studies on explosive nucleosynthesis, especially the rapid proton process and the primordial nucleosynthesis were discussed with a stress on unstable nuclei. New development in the experimental methods for the nuclear astrophysics is also discussed which use unstable nuclear beams. (author)

  20. Lead-free primary explosives

    Science.gov (United States)

    Huynh, My Hang V.

    2010-06-22

    Lead-free primary explosives of the formula (cat).sub.Y[M.sup.II(T).sub.X(H.sub.2O).sub.6-X].sub.Z, where T is 5-nitrotetrazolate, and syntheses thereof are described. Substantially stoichiometric equivalents of the reactants lead to high yields of pure compositions thereby avoiding dangerous purification steps.

  1. Explosive micro-bubble actuator

    NARCIS (Netherlands)

    van den Broek, D.M.; Elwenspoek, Michael Curt

    2007-01-01

    Explosive evaporation occurs when a thin layer of liquid reaches a very high temperature in a very short time. At these temperatures homogeneous nucleation takes place. The nucleated bubbles almost instantly coalesce forming a vapour film followed by rapid growth due to the pressure impulse and

  2. The behavior limestone under explosive load

    Science.gov (United States)

    Orlov, M. Yu; Orlova, Yu N.; Bogomolov, G. N.

    2016-11-01

    Limestone behavior under explosive loading was investigated. The behavior of the limestone by the action of the three types of explosives, including granular, ammonite and emulsion explosives was studied in detail. The shape and diameter of the explosion craters were obtained. The observed fragments after the blast have been classified as large, medium and small fragments. Three full-scale experiments were carried out. The research results can be used as a qualitative test for the approbation of numerical methods.

  3. TRACER-II: a complete computational model for mixing and propagation of vapor explosions

    Energy Technology Data Exchange (ETDEWEB)

    Bang, K.H. [School of Mechanical Engineering, Korea Maritime Univ., Pusan (Korea, Republic of); Park, I.G.; Park, G.C.

    1998-01-01

    A vapor explosion is a physical process in which very rapid energy transfer occurs between a hot liquid and a volatile, colder liquid when the two liquids come into a sudden contact. For the analyses of potential impacts from such explosive events, a computer program, TRACER-II, has been developed, which contains a complete description of mixing and propagation phases of vapor explosions. The model consists of fuel, fragmented fuel (debris), coolant liquid, and coolant vapor in two-dimensional Eulerian coordinates. The set of governing equations are solved numerically using finite difference method. The results of this numerical simulation of vapor explosions are discussed in comparison with the recent experimental data of FARO and KROTOS tests. When compared to some selected FARO and KROTOS data, the fuel-coolant mixing and explosion propagation behavior agree reasonably with the data, although the results are yet sensitive primarily to the melt breakup and fragmentation modeling. (author)

  4. The Physical Basis of Lg Generation by Explosion Sources

    Energy Technology Data Exchange (ETDEWEB)

    J. L. Stevens; G. E. Baker; H. Xu; T. J. Bennett; N. Rimer; S. D. Day

    2004-12-20

    more so to Lg coda at frequencies less than 1 Hz, but contributes less at higher frequencies than Lg generated directly by the explosion or by surface P-to-S conversion. This report is organized as follows. We first present a review of the extensive body of work on explosion generated shear waves, from which we have tried to extract the most robust observations that constrain the possible mechanisms. That is followed by a presentation of our own observations, from very near source, through local to regional distances for a range of source conditions, and a discussion of the implications of our observations. The observational work is complemented by three distinct types of simulations, one set focused on source physics, one on the effect of scattering due to topography and lateral heterogeneity on Lg, and a new type of modal calculation that simulates Rg to Lg scattering.

  5. Behavior of explosion debris clouds

    International Nuclear Information System (INIS)

    Anon.

    1986-01-01

    In the normal course of events the behavior of debris clouds created by explosions will be of little concern to the atomic energy industry. However, two situations, one of them actual and one postulated, exist where the rise and spread of explosion clouds can affect site operations. The actual occurrence would be the detonation of nuclear weapons and the resultant release and transport of radioactive debris across the various atomic energy installations. Although the activity of the diffusing cloud is not of biological concern, it may still be sufficiently above background to play havoc with the normal readings of sensitive monitoring instruments. If it were not known that these anomalous readings resulted from explosion debris, considerable time and expense might be required for on-site testing and tracing. Fortunately it is usually possible, with the use of meteorological data and forecasts, to predict when individual sites are affected by nuclear weapon debris effects. The formation rise, and diffusion of weapon clouds will be discussed. The explosion of an atomic reactor is the postulated situation. It is common practice in reactor hazard analysis to assume a combination of circumstances which might result in a nuclear incident with a release of material to the atmosphere. It is not within the scope of this report to examine the manifold plausibilities that might lead to an explosion or the possible methods of release of gaseous and/or particulates from such an occurrence. However, if the information of a cloud is assumed and some idea of its energy content is obtainable, estimates of the cloud behavior in the atmosphere can be made

  6. Ideas for peaceful nuclear explosions in USSR

    International Nuclear Information System (INIS)

    1970-01-01

    Three papers prepared in USSR have been made available to the Agency for circulation among Member States. One examines radioactive contamination and methods for predicting it, of natural environments during underground explosions. Another deals with the mechanical effect of underground explosions. The third, which forms the basis of this article, reviews possible applications of peaceful nuclear explosions in the Soviet economy. (author)

  7. Gas explosion in domestic buildings. The vented gas explosion[sub][/sub

    Directory of Open Access Journals (Sweden)

    Tadeusz Chyży

    2014-08-01

    Full Text Available In this paper, the basic information, related to the so-called vented gas explosion, has been presented. The vented explosion it is an explosion, during which the destruction of the weakest elements of the structure occurs. Through the resulting holes (decompressing surfaces can flow both combustion products and non-burned gas mixture. In consequence, reduction of the maximum explosion pressure[i] P[sub]red [/sub][/i] may be significant. Often, a gas explosion occurs inside residential buildings. In this case, natural vents are window and door openings.[b]Keywords[/b]: gas, explosion, combustion, explosion vents

  8. Quantum-chemistry based calibration of the alkali metal cation series (Li(+)-Cs(+)) for large-scale polarizable molecular mechanics/dynamics simulations.

    Science.gov (United States)

    Dudev, Todor; Devereux, Mike; Meuwly, Markus; Lim, Carmay; Piquemal, Jean-Philip; Gresh, Nohad

    2015-02-15

    The alkali metal cations in the series Li(+)-Cs(+) act as major partners in a diversity of biological processes and in bioinorganic chemistry. In this article, we present the results of their calibration in the context of the SIBFA polarizable molecular mechanics/dynamics procedure. It relies on quantum-chemistry (QC) energy-decomposition analyses of their monoligated complexes with representative O-, N-, S-, and Se- ligands, performed with the aug-cc-pVTZ(-f) basis set at the Hartree-Fock level. Close agreement with QC is obtained for each individual contribution, even though the calibration involves only a limited set of cation-specific parameters. This agreement is preserved in tests on polyligated complexes with four and six O- ligands, water and formamide, indicating the transferability of the procedure. Preliminary extensions to density functional theory calculations are reported. © 2014 Wiley Periodicals, Inc.

  9. Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics.

    Science.gov (United States)

    Kovalenko, Andriy; Gusarov, Sergey

    2018-01-31

    In this work, we will address different aspects of self-consistent field coupling of computational chemistry methods at different time and length scales in modern materials and biomolecular science. Multiscale methods framework yields dramatically improved accuracy, efficiency, and applicability by coupling models and methods on different scales. This field benefits many areas of research and applications by providing fundamental understanding and predictions. It could also play a particular role in commercialization by guiding new developments and by allowing quick evaluation of prospective research projects. We employ molecular theory of solvation which allows us to accurately introduce the effect of the environment on complex nano-, macro-, and biomolecular systems. The uniqueness of this method is that it can be naturally coupled with the whole range of computational chemistry approaches, including QM, MM, and coarse graining.

  10. The contribution of site to washout and rainout: Precipitation chemistry based on sample analysis from 0.5 mm precipitation increments and numerical simulation

    Science.gov (United States)

    Aikawa, Masahide; Kajino, Mizuo; Hiraki, Takatoshi; Mukai, Hitoshi

    2014-10-01

    Datasets of precipitation chemistry at a precipitation resolution of 0.5 mm from three sites were studied to determine whether the washout and rainout mechanisms differed with site type (urban, suburban, rural). Rainout accounted for approximately one-third of the total NO3- deposition and washout contributed two-thirds, irrespective of the site type, although the washout contribution at the urban site (over 70%) was larger than that at the other two sites. The rainout mechanism and the washout mechanism both accounted for about half the total SO42- deposition at the suburban and rural sites, whereas at the urban site the rainout contribution was over 80%. A chemical transport model produced similar levels of washout and rainout contributions as the precipitation chemistry data.

  11. Chemical effects in 11-year solar cycle simulations with the Freie Universität Berlin Climate Middle Atmosphere Model with online chemistry (FUB-CMAM-CHEM)

    OpenAIRE

    U. Langematz; J. Grenfell; K. Matthes; P. Mieth; M. Kunze; B. Steil; C. Brühl;  

    2005-01-01

    The impact of 11-year solar cycle variations on stratospheric ozone (O3) is studied with the Freie Universität Berlin Climate Middle Atmosphere Model with interactive chemistry (FUB-CMAM-CHEM). To consider the effect of variations in charged particle precipitation we included an idealized NO x source in the upper mesosphere representing relativistic electron precipitation (REP). Our results suggest that the NO x source by particles and its transport from the mesosphere to the stratosphe...

  12. Chemistry in aircraft plumes

    Energy Technology Data Exchange (ETDEWEB)

    Kraabol, A.G.; Stordal, F.; Knudsen, S. [Norwegian Inst. for Air Research, Kjeller (Norway); Konopka, P. [Deutsche Forschungsanstalt fuer Luft- und Raumfahrt e.V. (DLR), Wessling (Germany). Inst. fuer Physik der Atmosphaere

    1997-12-31

    An expanding plume model with chemistry has been used to study the chemical conversion of NO{sub x} to reservoir species in aircraft plumes. The heterogeneous conversion of N{sub 2}O{sub 5} to HNO{sub 3}(s) has been investigated when the emissions take place during night-time. The plume from an B747 has been simulated. During a ten-hour calculation the most important reservoir species was HNO{sub 3} for emissions at noon. The heterogeneous reactions had little impact on the chemical loss of NO{sub x} to reservoir species for emissions at night. (author) 4 refs.

  13. Chemistry in aircraft plumes

    Energy Technology Data Exchange (ETDEWEB)

    Kraabol, A G; Stordal, F; Knudsen, S [Norwegian Inst. for Air Research, Kjeller (Norway); Konopka, P [Deutsche Forschungsanstalt fuer Luft- und Raumfahrt e.V. (DLR), Wessling (Germany). Inst. fuer Physik der Atmosphaere

    1998-12-31

    An expanding plume model with chemistry has been used to study the chemical conversion of NO{sub x} to reservoir species in aircraft plumes. The heterogeneous conversion of N{sub 2}O{sub 5} to HNO{sub 3}(s) has been investigated when the emissions take place during night-time. The plume from an B747 has been simulated. During a ten-hour calculation the most important reservoir species was HNO{sub 3} for emissions at noon. The heterogeneous reactions had little impact on the chemical loss of NO{sub x} to reservoir species for emissions at night. (author) 4 refs.

  14. An integral condition for core-collapse supernova explosions

    International Nuclear Information System (INIS)

    Murphy, Jeremiah W.; Dolence, Joshua C.

    2017-01-01

    Here, we derive an integral condition for core-collapse supernova (CCSN) explosions and use it to construct a new diagnostic of explodability. The fundamental challenge in CCSN theory is to explain how a stalled accretion shock revives to explode a star. In this manuscript, we assume that the shock revival is initiated by the delayed-neutrino mechanism and derive an integral condition for spherically symmetric shock expansion, v_s > 0. One of the most useful one-dimensional explosion conditions is the neutrino luminosity and mass-accretion rate (L_ν-- M-dot ) critical curve. Below this curve, steady-state stalled solutions exist, but above this curve, there are no stalled solutions. Burrows & Goshy suggested that the solutions above this curve are dynamic and explosive. In this manuscript, we take one step closer to proving this supposition; we show that all steady solutions above this curve have v_s > 0. Assuming that these steady v_s > 0 solutions correspond to explosion, we present a new dimensionless integral condition for explosion, Ψ > 0. Ψ roughly describes the balance between pressure and gravity, and we show that this parameter is equivalent to the τ condition used to infer the L_ν-- M-dot critical curve. The illuminating difference is that there is a direct relationship between Ψ and v_s. Below the critical curve, Ψ may be negative, positive, and zero, which corresponds to receding, expanding, and stalled-shock solutions. At the critical curve, the minimum Ψ solution is zero; above the critical curve, Ψ_m_i_n > 0, and all steady solutions have v_s > 0. Using one-dimensional simulations, we confirm our primary assumptions and verify that Ψ_m_i_n > 0 is a reliable and accurate explosion diagnostic.

  15. Cavity pressure history of contained nuclear explosions

    Energy Technology Data Exchange (ETDEWEB)

    Chapin, C E [Lawrence Radiation Laboratory, University of California, Livermore, CA (United States)

    1970-05-01

    Knowledge of pressure in cavities created by contained nuclear explosions is useful for estimating the possibility of venting radioactive debris to the atmosphere. Measurements of cavity pressure, or temperature, would be helpful in evaluating the correctness of present code predictions of underground explosions. In instrumenting and interpreting such measurements it is necessary to have good theoretical estimates of cavity pressures. In this paper cavity pressure is estimated at the time when cavity growth is complete. Its subsequent decrease due to heat loss from the cavity to the surrounding media is also predicted. The starting pressure (the pressure at the end of cavity growth) is obtained by adiabatic expansion to the final cavity size of the vaporized rock gas sphere created by the explosion. Estimates of cavity size can be obtained by stress propagation computer codes, such as SOC and TENSOR. However, such estimates require considerable time and effort. In this paper, cavity size is estimated using a scheme involving simple hand calculations. The prediction is complicated by uncertainties in the knowledge of silica water system chemistry and a lack of information concerning possible blowoff of wall material during cavity growth. If wall material blows off, it can significantly change the water content in the cavity, compared to the water content in the ambient media. After cavity growth is complete, the pressure will change because of heat loss to the surrounding media. Heat transfer by convection, radiation and conduction is considered, and its effect on the pressure is calculated. Analysis of cavity heat transfer is made difficult by the complex nature of processes which occur at the wall where melting, vaporization and condensation of the gaseous rock can all occur. Furthermore, the melted wall material could be removed by flowing or dripping to the cavity floor. It could also be removed by expansion of the steam contained in the melt (blowoff) and by

  16. Radiation chemistry and bioradical chemistry

    International Nuclear Information System (INIS)

    Ferradini, C.

    1991-01-01

    Oxygen metabolism results, at the cellular level, in the formation of superoxyde radical O 2 - · and probably also of hydroxyl radical OH·. Other radical species can be produced from exogenous or endogenous molecules and nearly all of them have the possibility to react with oxygen giving peroxyradicals. Some of these transients play a role in various biological processes such as phagocytosis, inflammation or ischemy although the mechanisms invoked are poorly understood. Radiation chemistry is an invaluable tool for obtaining a quantitative view of these mechanisms. A description is given of this interaction [fr

  17. Safety demonstration tests of air-ventilation system for the postulated explosive burning in a cell of fuel-reprocessing plant

    International Nuclear Information System (INIS)

    Takada, Junichi; Suzuki, Motoe; Tukamoto, Michio; Koike, Tadao; Nishio, Gunji

    1995-03-01

    Safety demonstration tests of an explosive burning in a cell in the reprocessing plant has been carried out in JAERI under the auspices of the Science and Technology Agency, to evaluate the safety of an air-ventilation system during the hypothetical explosion. The postulated explosive burning of organic solvent mixed with nitric acid was simulated by solid explosives. The demonstration test was performed using an industrial scale experimental facility simulating to the ventilation system of the large scale reprocessing plant in JAPAN. Propagations of pressure, temperature, and gas velocity through cells and ducts in the ventilation system were measured during the explosive burning under deflagration. Experimental data in this report can be used to evaluate the transport phenomena of radioactive materials in the ventilation system during the explosion, and also to verify computer code CELVA for the safety analysis of ventilation system in the event of explosion accidents. (author)

  18. Simulation

    DEFF Research Database (Denmark)

    Gould, Derek A; Chalmers, Nicholas; Johnson, Sheena J

    2012-01-01

    Recognition of the many limitations of traditional apprenticeship training is driving new approaches to learning medical procedural skills. Among simulation technologies and methods available today, computer-based systems are topical and bring the benefits of automated, repeatable, and reliable p...... performance assessments. Human factors research is central to simulator model development that is relevant to real-world imaging-guided interventional tasks and to the credentialing programs in which it would be used....

  19. Fundamentals of nuclear chemistry

    International Nuclear Information System (INIS)

    Majer, K.

    1982-01-01

    The textbook is a Czech-to-German translation of the second revised edition and covers the subject under the headings: general nuclear chemistry, methods of nuclear chemistry, preparative nuclear chemistry, analytical nuclear chemistry, and applied chemistry. The book is especially directed to students

  20. Teaching aids for nuclear chemistry

    International Nuclear Information System (INIS)

    Atwood, C.H.

    1994-01-01

    This paper provides teachers with a set of resources to use in teaching modern nuclear chemistry in their classrooms. Included in the resources are references to recent articles on nuclear science, some preprints and abstracts of articles, ideas of where to go for help, lab experiments, and a videotape of simulated nuclear reactions