WorldWideScience

Sample records for modeling gas phase

  1. Modeling the Phase Composition of Gas Condensate in Pipelines

    Science.gov (United States)

    Dudin, S. M.; Zemenkov, Yu D.; Shabarov, A. B.

    2016-10-01

    Gas condensate fields demonstrate a number of thermodynamic characteristics to be considered when they are developed, as well as when gas condensate is transported and processed. A complicated phase behavior of the gas condensate system, as well as the dependence of the extracted raw materials on the phase state of the deposit other conditions being equal, is a key aspect. Therefore, when designing gas condensate lines the crucial task is to select the most appropriate methods of calculating thermophysical properties and phase equilibrium of the transported gas condensate. The paper describes a physical-mathematical model of a gas-liquid flow in the gas condensate line. It was developed based on balance equations of conservation of mass, impulse and energy of the transported medium within the framework of a quasi-1D approach. Constitutive relationships are given separately, and practical recommendations on how to apply the research results are provided as well.

  2. Phase space analysis of some interacting Chaplygin gas models

    Energy Technology Data Exchange (ETDEWEB)

    Khurshudyan, M. [Academy of Sciences of Armenia, Institute for Physical Research, Ashtarak (Armenia); Tomsk State University of Control Systems and Radioelectronics, Laboratory for Theoretical Cosmology, Tomsk (Russian Federation); Tomsk State Pedagogical University, Department of Theoretical Physics, Tomsk (Russian Federation); Myrzakulov, R. [Eurasian National University, Eurasian International Center for Theoretical Physics, Astana (Kazakhstan)

    2017-02-15

    In this paper we discuss a phase space analysis of various interacting Chaplygin gas models in general relativity. Linear and nonlinear sign changeable interactions are considered. For each case appropriate late time attractors of field equations are found. The Chaplygin gas is one of the dark fluids actively considered in modern cosmology due to the fact that it is a joint model of dark energy and dark matter. (orig.)

  3. Study of phase separation using liquid-gas model of lattice-gas cellular automata

    Energy Technology Data Exchange (ETDEWEB)

    Ebihara, Kenichi; Watanabe, Tadashi; Kaburaki, Hideo [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    1997-07-01

    This report describes the study of phase separation by the liquid gas model of lattice gas cellular automata. The lattice gas cellular automaton is one model for simulating fluid phenomena which was proposed by Frisch, Hasslacher and Pomeau in 1986. In 1990, Appert and Zaleski added a new long-range interaction to lattice gas cellular automata to construct a model, the liquid-gas model, which could simulate phase separation using lattice-gas cellular automata. Gerits et al formulated the liquid-gas model mathematically using the theory of statistical dynamics in 1993 and explained the mechanism of phase separation in the liquid-gas model using the equation of state. At first this report explains the FHP model of lattice gas cellular automata and derives fluid dynamics equations such as the equation of continuity and the Navier-Stokes equation. Then the equation of state for the liquid-gas model which was derived by Gerits et al is modified by adding the interactions which were proposed by Appert but not considered by Gerits et al. The modified equation of state is verified by the computer simulation using the liquid gas model. The relation between phase separation and the equation of state is discussed. (author)

  4. Gas phase metal cluster model systems for heterogeneous catalysis.

    Science.gov (United States)

    Lang, Sandra M; Bernhardt, Thorsten M

    2012-07-14

    Since the advent of intense cluster sources, physical and chemical properties of isolated metal clusters are an active field of research. In particular, gas phase metal clusters represent ideal model systems to gain molecular level insight into the energetics and kinetics of metal-mediated catalytic reactions. Here we summarize experimental reactivity studies as well as investigations of thermal catalytic reaction cycles on small gas phase metal clusters, mostly in relation to the surprising catalytic activity of nanoscale gold particles. A particular emphasis is put on the importance of conceptual insights gained through the study of gas phase model systems. Based on these concepts future perspectives are formulated in terms of variation and optimization of catalytic materials e.g. by utilization of bimetals and metal oxides. Furthermore, the future potential of bio-inspired catalytic material systems are highlighted and technical developments are discussed.

  5. Phase transition with an isospin dependent lattice gas model

    Energy Technology Data Exchange (ETDEWEB)

    Gulminelli, F. [Caen Univ., 14 (France). Lab. de Physique Corpusculaire; Chomaz, Ph. [Grand Accelerateur National d`Ions Lourds (GANIL), 14 - Caen (France)

    1998-10-01

    The nuclear liquid-gas phase transition is studied within an isospin dependent Lattice Gas Model in the canonical ensemble. Finite size effects on thermodynamical variables are analyzed by a direct calculation of the partition function, and it is shown that phase coexistence and phase transition are relevant concepts even for systems of a few tens of particles. Critical exponents are extracted from the behaviour of the fragment production yield as a function of temperature by means of a finite size scaling. The result is that in a finite system well defined critical signals can be found at supercritical (Kertesz line) as well as subcritical densities. For isospin asymmetric systems it is shown that, besides the modification of the critical temperature, isotopic distributions can provide an extra observable to identify and characterize the transition. (author) 21 refs.

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

    Directory of Open Access Journals (Sweden)

    Marković Vidosav Lj.

    2007-01-01

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

  7. Semiphenomenological model for gas-liquid phase transitions.

    Science.gov (United States)

    Benilov, E S; Benilov, M S

    2016-03-01

    We examine a rarefied gas with inter-molecular attraction. It is argued that the attraction force amplifies random density fluctuations by pulling molecules from lower-density regions into high-density regions and thus may give rise to an instability. To describe this effect, we use a kinetic equation where the attraction force is taken into account in a way similar to how electromagnetic forces in plasma are treated in the Vlasov model. It is demonstrated that the instability occurs when the temperature T is lower than a certain threshold value T(s) depending on the gas density. It is further shown that, even if T is only marginally lower than T(s), the instability generates clusters with density much higher than that of the gas. These results suggest that the instability should be interpreted as a gas-liquid phase transition, with T(s) being the temperature of saturated vapor and the high-density clusters representing liquid droplets.

  8. Nahoon: Time-dependent gas-phase chemical model

    Science.gov (United States)

    Wakelam, V.

    2014-09-01

    Nahoon is a gas-phase chemical model that computes the chemical evolution in a 1D temperature and density structure. It uses chemical networks downloaded from the KInetic Database for Astrochemistry (KIDA) but the model can be adapted to any network. The program is written in Fortran 90 and uses the DLSODES (double precision) solver from the ODEPACK package to solve the coupled stiff differential equations. The solver computes the chemical evolution of gas-phase species at a fixed temperature and density and can be used in one dimension (1D) if a grid of temperature, density, and visual extinction is provided. Grains, both neutral and negatively charged, and electrons are considered as chemical species and their concentrations are computed at the same time as those of the other species. Nahoon contains a test to check the temperature range of the validity of the rate coefficients and avoid extrapolations outside this range. A test is also included to check for duplication of chemical reactions, defined over complementary ranges of temperature.

  9. Self-similarity of phase-space networks of frustrated spin models and lattice gas models

    Science.gov (United States)

    Peng, Yi; Wang, Feng; Han, Yilong

    2013-03-01

    We studied the self-similar properties of the phase-spaces of two frustrated spin models and two lattice gas models. The frustrated spin models included (1) the anti-ferromagnetic Ising model on a two-dimensional triangular lattice (1a) at the ground states and (1b) above the ground states and (2) the six-vertex model. The two lattice gas models were (3) the one-dimensional lattice gas model and (4) the two-dimensional lattice gas model. The phase spaces were mapped to networks so that the fractal analysis of complex networks could be applied, i.e. the box-covering method and the cluster-growth method. These phase spaces, in turn, establish new classes of networks with unique self-similar properties. Models 1a, 2, and 3 with long-range power-law correlations in real space exhibit fractal phase spaces, while models 1b and 4 with short-range exponential correlations in real space exhibit nonfractal phase spaces. This behavior agrees with one of untested assumptions in Tsallis nonextensive statistics. Hong Kong GRC grants 601208 and 601911

  10. Modified lattice-gas model for the gas-liquid-solid phase diagram

    Science.gov (United States)

    Imry, Yoseph; Schwartz, Moshe

    1980-04-01

    Crystalline order parameters related to the localization of the particles within the cells are introduced into the usual lattice-gas model. The coupling of these order parameters to the usual liquid-gas transition is shown to produce, in the simplest approximation, phase diagrams of qualitatively correct shapes. The Goldstone modes of the solid are retained in this picture. The Landau theory of melting is reviewed and shown to always lead to a first-order solid-fluid transition. The question of the possibility of the transition becoming second order due to fluctuations is discussed qualitatively. This possibility is shown to depend on the relative sizes of the first-order transition and the critical region of the fluctuations.

  11. Gas-liquid phase transition in modified pseudopotential and “shelf Coulomb” ultracold plasma models

    Science.gov (United States)

    Butlitsky, M. A.; Zelener, B. B.; Zelener, B. V.

    2016-11-01

    Phase diagrams for the “shelf Coulomb” and the modified pseudopotential plasma models developed in our previous works are compared. Qualitative agreement is observed between gas-liquid phase transition region of “shelf Coulomb” model and liquid-gas structure region of modified pseudopotential one. The possibility of experimental finding of the phase transition in nonequilibrium ultracold Rydberg plasma is considered. Parameters (density, temperature, levels of Rydberg atoms) for such a transition are estimated. Conclusion is made that “shelf Coulomb” model phase transition is practically impossible to observe in equilibrium strongly coupled plasmas due to high neutral atoms density at low temperatures: T crit ≈ 0.076.

  12. The gas-phase thermal chemistry of tetralin and related model systems

    Energy Technology Data Exchange (ETDEWEB)

    Malandra, J.

    1993-05-01

    The thesis is divided into 5 papers: gas-phase thermal decomposition of tetralin; flash vacuum pyrolysis of 3-benzocycloheptenone and 1,3, 4,5-tetrahydro-2-benzothiepin-2,2-dioxide (model systems for gas-phase pyrolysis of tetralin); high-temperature gas-phase reactions of o-allylbenzyl radicals generated by flash vacuum pyrolysis of is(o-allylbenzyl) oxalate; flash vacuum pyrolysis of 1,4-diphenylbutane; and flash vacuum pyrolysis of o-allyltoluene, o-(3-butenyl)toluene and o-(pentenyl)toluene were also used.

  13. Gas phase ion chemistry

    CERN Document Server

    Bowers, Michael T

    1979-01-01

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

  14. Liquid-Gas Phase Transition for Asymmetric Nuclear Matter in the Zimanyi-Moszkowski Model

    Institute of Scientific and Technical Information of China (English)

    ZHANG Xu-Ming; QIAN Wei-Liang; SU Ru-Keng

    2004-01-01

    By using the improved Zimanyi-Moszkowski (ZM) model including the freedom of nucleons, σ mesons, ω mesons and ρ mesons, we investigate the liquid-gas phase transition for asymmetric nuclear matter. It is found that the phase transition for asymmetric nuclear matter in the improved ZM model with the isospin vector ρ meson degree of freedom is well defined. The binodal surface, which is essential in the study of the phase transition process, is addressed.

  15. Formation mechanism of gas bubble superlattice in UMo metal fuels: Phase-field modeling investigation

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Shenyang [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Burkes, Douglas E. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Lavender, Curt A. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Senor, David J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Setyawan, Wahyu [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Xu, Zhijie [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2016-07-08

    Nano-gas bubble superlattices are often observed in irradiated UMo nuclear fuels. However, the for- mation mechanism of gas bubble superlattices is not well understood. A number of physical processes may affect the gas bubble nucleation and growth; hence, the morphology of gas bubble microstructures including size and spatial distributions. In this work, a phase-field model integrating a first-passage Monte Carlo method to investigate the formation mechanism of gas bubble superlattices was devel- oped. Six physical processes are taken into account in the model: 1) heterogeneous generation of gas atoms, vacancies, and interstitials informed from atomistic simulations; 2) one-dimensional (1-D) migration of interstitials; 3) irradiation-induced dissolution of gas atoms; 4) recombination between vacancies and interstitials; 5) elastic interaction; and 6) heterogeneous nucleation of gas bubbles. We found that the elastic interaction doesn’t cause the gas bubble alignment, and fast 1-D migration of interstitials along $\\langle$110$\\rangle$ directions in the body-centered cubic U matrix causes the gas bubble alignment along $\\langle$110$\\rangle$ directions. It implies that 1-D interstitial migration along [110] direction should be the primary mechanism of a fcc gas bubble superlattice which is observed in bcc UMo alloys. Simulations also show that fission rates, saturated gas concentration, and elastic interaction all affect the morphology of gas bubble microstructures.

  16. Formation mechanism of gas bubble superlattice in UMo metal fuels: Phase-field modeling investigation

    Science.gov (United States)

    Hu, Shenyang; Burkes, Douglas E.; Lavender, Curt A.; Senor, David J.; Setyawan, Wahyu; Xu, Zhijie

    2016-10-01

    Nano-gas bubble superlattices are often observed in irradiated UMo nuclear fuels. However, the formation mechanism of gas bubble superlattices is not well understood. A number of physical processes may affect the gas bubble nucleation and growth; hence, the morphology of gas bubble microstructures including size and spatial distributions. In this work, a phase-field model integrating a first-passage Monte Carlo method to investigate the formation mechanism of gas bubble superlattices was developed. Six physical processes are taken into account in the model: 1) heterogeneous generation of gas atoms, vacancies, and interstitials informed from atomistic simulations; 2) one-dimensional (1-D) migration of interstitials; 3) irradiation-induced dissolution of gas atoms; 4) recombination between vacancies and interstitials; 5) elastic interaction; and 6) heterogeneous nucleation of gas bubbles. We found that the elastic interaction doesn't cause the gas bubble alignment, and fast 1-D migration of interstitials along directions in the body-centered cubic U matrix causes the gas bubble alignment along directions. It implies that 1-D interstitial migration along [110] direction should be the primary mechanism of a fcc gas bubble superlattice which is observed in bcc UMo alloys. Simulations also show that fission rates, saturated gas concentration, and elastic interaction all affect the morphology of gas bubble microstructures.

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

    CERN Document Server

    Torres, James R; Menezes, Débora P

    2015-01-01

    Background: The advent of new dedicated experimental programs on hyperon physics is rapidly boosting the field, and the possibility of synthetizing multiple strange hypernuclei requires the addition of the strangeness degree of freedom to the models dedicated to nuclear structure and nuclear matter studies at low energy. Purpose: We want to settle the influence of strangeness on the nuclear liquid-gas phase transition. Because of the large uncertainties concerning the hyperon sector, we do not aim at a quantitative estimation of the phase diagram but rather at a qualitative description of the phenomenology, as model independent as possible. Method: We analyze the phase diagram of low density matter composed of neutrons, protons and $\\Lambda$ hyperons using a Relativistic Mean Field (RMF) model. We largely explore the parameter space to pin down generic features of the phase transition, and compare the results to ab-initio quantum Monte Carlo calculations. Results: We show that the liquid-gas phase transition ...

  18. Parameter estimation for LLDPE gas-phase reactor models

    Directory of Open Access Journals (Sweden)

    G. A. Neumann

    2007-06-01

    Full Text Available Product development and advanced control applications require models with good predictive capability. However, in some cases it is not possible to obtain good quality phenomenological models due to the lack of data or the presence of important unmeasured effects. The use of empirical models requires less investment in modeling, but implies the need for larger amounts of experimental data to generate models with good predictive capability. In this work, nonlinear phenomenological and empirical models were compared with respect to their capability to predict the melt index and polymer yield of a low-density polyethylene production process consisting of two fluidized bed reactors connected in series. To adjust the phenomenological model, the optimization algorithms based on the flexible polyhedron method of Nelder and Mead showed the best efficiency. To adjust the empirical model, the PLS model was more appropriate for polymer yield, and the melt index needed more nonlinearity like the QPLS models. In the comparison between these two types of models better results were obtained for the empirical models.

  19. Analytical solutions for a soil vapor extraction model that incorporates gas phase dispersion and molecular diffusion

    Science.gov (United States)

    Huang, Junqi; Goltz, Mark N.

    2017-06-01

    To greatly simplify their solution, the equations describing radial advective/dispersive transport to an extraction well in a porous medium typically neglect molecular diffusion. While this simplification is appropriate to simulate transport in the saturated zone, it can result in significant errors when modeling gas phase transport in the vadose zone, as might be applied when simulating a soil vapor extraction (SVE) system to remediate vadose zone contamination. A new analytical solution for the equations describing radial gas phase transport of a sorbing contaminant to an extraction well is presented. The equations model advection, dispersion (including both mechanical dispersion and molecular diffusion), and rate-limited mass transfer of dissolved, separate phase, and sorbed contaminants into the gas phase. The model equations are analytically solved by using the Laplace transform with respect to time. The solutions are represented by confluent hypergeometric functions in the Laplace domain. The Laplace domain solutions are then evaluated using a numerical Laplace inversion algorithm. The solutions can be used to simulate the spatial distribution and the temporal evolution of contaminant concentrations during operation of a soil vapor extraction well. Results of model simulations show that the effect of gas phase molecular diffusion upon concentrations at the extraction well is relatively small, although the effect upon the distribution of concentrations in space is significant. This study provides a tool that can be useful in designing SVE remediation strategies, as well as verifying numerical models used to simulate SVE system performance.

  20. Numerical modeling of gas-phase kinetics in formation of secondary aerosol

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Three basic modules of gas-phase photochemical reactions involved in the formation of secondary aerosol are developed for modeling the concentration variation of precursors of aerosol, including ketone (RCOx), aldehyde (ALD), peroxyacetylnitrate (PAN), NO2, and SO2, followed by numerical solution for each of the modules. Reasonable trends of concentration variation of the precursors can be obtained from the proposed modules.

  1. DYNAMIC MODELING STRATEGY FOR FLOW REGIME TRANSITION IN GAS-LIQUID TWO-PHASE FLOWS

    Energy Technology Data Exchange (ETDEWEB)

    X. Wang; X. Sun; H. Zhao

    2011-09-01

    In modeling gas-liquid two-phase flows, the concept of flow regime has been used to characterize the global interfacial structure of the flows. Nearly all constitutive relations that provide closures to the interfacial transfers in two-phase flow models, such as the two-fluid model, are often flow regime dependent. Currently, the determination of the flow regimes is primarily based on flow regime maps or transition criteria, which are developed for steady-state, fully-developed flows and widely applied in nuclear reactor system safety analysis codes, such as RELAP5. As two-phase flows are observed to be dynamic in nature (fully-developed two-phase flows generally do not exist in real applications), it is of importance to model the flow regime transition dynamically for more accurate predictions of two-phase flows. The present work aims to develop a dynamic modeling strategy for determining flow regimes in gas-liquid two-phase flows through the introduction of interfacial area transport equations (IATEs) within the framework of a two-fluid model. The IATE is a transport equation that models the interfacial area concentration by considering the creation and destruction of the interfacial area, such as the fluid particle (bubble or liquid droplet) disintegration, boiling and evaporation; and fluid particle coalescence and condensation, respectively. For the flow regimes beyond bubbly flows, a two-group IATE has been proposed, in which bubbles are divided into two groups based on their size and shape (which are correlated), namely small bubbles and large bubbles. A preliminary approach to dynamically identifying the flow regimes is provided, in which discriminators are based on the predicted information, such as the void fraction and interfacial area concentration of small bubble and large bubble groups. This method is expected to be applied to computer codes to improve their predictive capabilities of gas-liquid two-phase flows, in particular for the applications in

  2. Density-functional theory of a lattice-gas model with vapour, liquid, and solid phases

    OpenAIRE

    Prestipino, S.; Giaquinta, P. V.

    2003-01-01

    We use the classical version of the density-functional theory in the weighted-density approximation to build up the entire phase diagram and the interface structure of a two-dimensional lattice-gas model which is known, from previous studies, to possess three stable phases -- solid, liquid, and vapour. Following the common practice, the attractive part of the potential is treated in a mean-field-like fashion, although with different prescriptions for the solid and the fluid phases. It turns o...

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

    Science.gov (United States)

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

    2016-02-01

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

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

    Directory of Open Access Journals (Sweden)

    Shamiria Ahmad

    2013-01-01

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

  5. Computational model and simulations of gas-liquid-solid three-phase interactions

    Science.gov (United States)

    Zhang, Lucy; Wang, Chu

    2013-11-01

    A computational technique to model three-phase (gas-liquid-solid) interactions is proposed in this study. This numerical algorithm couples a connectivity-free front-tracking method that treats gas-liquid multi-fluid interface to the immersed finite element method that treats fully-coupled fluid-solid interactions. The numerical framework is based on a non-boundary-fitted meshing technique where the background grid is fixed where no mesh-updating or re-meshing is required. An indicator function is used to identify the gas from the liquid, and the fluid (gas or liquid) from the solid. Several 2-D and 3-D validation cases are demonstrated to show the accuracy and the robustness of the method. Funding from NRC and CCNI computational facility at Rensselaer Polytechnic Institute are greatly acknowledged.

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

    DEFF Research Database (Denmark)

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

    2014-01-01

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

  7. Gas and grain chemical composition in cold cores as predicted by the Nautilus 3-phase model

    CERN Document Server

    Ruaud, Maxime; Hersant, Franck

    2016-01-01

    We present an extended version of the 2-phase gas-grain code NAUTILUS to the 3-phase modelling of gas and grain chemistry of cold cores. In this model, both the mantle and the surface are considered as chemically active. We also take into account the competition among reaction, diffusion and evaporation. The model predictions are confronted to ice observations in the envelope of low-mass and massive young stellar objects as well as toward background stars. Modelled gas-phase abundances are compared to species observed toward TMC-1 (CP) and L134N dark clouds. We find that our model successfully reproduces the observed ice species. It is found that the reaction-diffusion competition strongly enhances reactions with barriers and more specifically reactions with H2, which is abundant on grains. This finding highlights the importance to have a good approach to determine the abundance of H2 on grains. Consequently, it is found that the major N-bearing species on grains go from NH3 to N2 and HCN when the reaction-di...

  8. Modeling of a three-phase reactor for bitumen-derived gas oil hydrotreating

    Directory of Open Access Journals (Sweden)

    R. Chacón

    2012-03-01

    Full Text Available A three-phase reactor model for describing the hydrotreating reactions of bitumen-derived gas oil was developed. The model incorporates the mass-transfer resistance at the gas-liquid and liquid-solid interfaces and a kinetic rate expression based on a Langmuir-Hinshelwood-type model. We derived three correlations for determining the solubility of hydrogen (H2, hydrogen sulfide (H2S and ammonia (NH3 in hydrocarbon mixtures and the calculation of the catalyst effectiveness factor was included. Experimental data taken from the literature were used to determine the kinetic parameters (stoichiometric coefficients, reaction orders, reaction rate and adsorption constants for hydrodesulfuration (HDS and hydrodenitrogenation (HDN and to validate the model under various operating conditions. Finally, we studied the effect of operating conditions such as pressure, temperature, LHSV, H2/feed ratio and the inhibiting effect of H2S on HDS and NH3 on HDN.

  9. Chemical models of interstellar gas-grain processes. II - The effect of grain-catalysed methane on gas phase evolution

    Science.gov (United States)

    Brown, Paul D.; Charnley, S. B.

    1991-01-01

    The effects on gas phase chemistry which result from the continuous desorption of methane molecules from grain surfaces are studied. Significant and sustained enhancements in the abundances of several complex hydrocarbon molecules are found, in good agreement with their observed values in TMC-1. The overall agreement is, however, just as good for the case of zero CH4 desorption efficiency. It is thus impossible to determine from the models whether or not the grain-surface production of methane is responsible for the observed abundances of some hydrocarbon molecules.

  10. Gas phase ion chemistry

    CERN Document Server

    Bowers, Michael T

    1979-01-01

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

  11. The high density phase of the k-NN hard core lattice gas model

    Science.gov (United States)

    Nath, Trisha; Rajesh, R.

    2016-07-01

    The k-NN hard core lattice gas model on a square lattice, in which the first k next nearest neighbor sites of a particle are excluded from being occupied by another particle, is the lattice version of the hard disc model in two dimensional continuum. It has been conjectured that the lattice model, like its continuum counterpart, will show multiple entropy-driven transitions with increasing density if the high density phase has columnar or striped order. Here, we determine the nature of the phase at full packing for k up to 820 302 . We show that there are only eighteen values of k, all less than k  =  4134, that show columnar order, while the others show solid-like sublattice order.

  12. Gas-Phase Thermolyses

    DEFF Research Database (Denmark)

    Carlsen, Lars; Egsgaard, Helge

    1982-01-01

    The unimolecular gas-phase thermolyses of 1,2,3-oxadithiolan 2-oxide and thiiran 1-oxide have been studied by the flash vacuum thermolysis–field ionization mass spectrometry (f.v.t.–f.i.m.s.) technique in the temperature range from 1 043 to 1 404 K. The reactions are rationalized in terms...

  13. Gas-Phase Thermolyses

    DEFF Research Database (Denmark)

    Carlsen, Lars; Egsgaard, Helge

    1982-01-01

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

  14. Gas-Phase Thermolysis

    DEFF Research Database (Denmark)

    Carlsen, Lars; Egsgaard, Helge; Schaumann, Ernst

    1980-01-01

    The unimolecular gas-phase thermolytic decomposition of three silylated thionocarboxylic acid derivatives (2b), (3), and (8) have been studied by the flash vacuum thermolysis–field ionization mass spectrometry technique in the temperature range from 783 to 1 404 K in order to elucidate its possib...

  15. CHOOSING STRUCTURE-DEPENDENT DRAG COEFFICIENT IN MODELING GAS-SOLID TWO-PHASE FLOW

    Institute of Scientific and Technical Information of China (English)

    Ning Yang; Wei Wang; Wei Ge; Jinghai Li

    2003-01-01

    @@ Introduction Gas-solid two-phase flow is often encountered in chemical reactors for the process industry. For industrial users, design, scale-up, control and optimization for these reactors require a good understanding of the hydrodynamics of gas-solid two-phase flow. For researchers, exploration and prediction of the complex phenomena call for a good comprehension of the heterogeneous structure and of the dominant mechanisms of gas-solid and solid-solid interactions.

  16. Development and evaluation of the aerosol dynamic and gas phase chemistry model ADCHEM

    Directory of Open Access Journals (Sweden)

    P. Roldin

    2010-08-01

    Full Text Available The aim of this work was to develop a model ideally suited for detailed studies on aerosol dynamics, gas and particle phase chemistry within urban plumes, from local scale (1×1 km2 to regional or global scale. This article describes and evaluates the trajectory model for Aerosol Dynamics, gas and particle phase CHEMistry and radiative transfer (ADCHEM, which has been developed and used at Lund University since 2007. The model treats both vertical and horizontal dispersion perpendicular to an air mass trajectory (2-space dimensions, which is not treated in Lagrangian box-models (0-space dimensions. The Lagrangian approach enables a more detailed representation of the aerosol dynamics, gas and particle phase chemistry and a finer spatial and temporal resolution compared to that of available regional 3D-CTMs. These features make it among others ideally suited for urban plume studies. The aerosol dynamics model includes Brownian coagulation, dry deposition, wet deposition, in-cloud processing, condensation, evaporation, primary particle emissions and homogeneous nucleation. The gas phase chemistry model calculates the gas phase concentrations of 63 different species, using 119 different chemical reactions. Daily isoprene and monoterpene emissions from European forests were simulated separately with the vegetation model LPJ-GUESS, and included as input to ADCHEM. ADCHEM was used to simulate the ageing of the urban plumes from the city of Malmö in Southern Sweden (280 000 inhabitants. Several sensitivity tests were performed concerning the number of size bins, size structure method, coupled or uncoupled condensation, the volatility basis set (VBS or traditional 2-product model for secondary organic aerosol formation, different aerosol dynamic processes and vertical and horizontal mixing. The simulations show that the full-stationary size structure gives accurate results with little numerical diffusion when more than 50 size bins are used

  17. Simulation of Particle Growth in Gas Phase Polymerization of Butadiene by the Multigrain Model

    Institute of Scientific and Technical Information of China (English)

    孙建中; 赵军子; 何斯征; 周其云

    2001-01-01

    Gas phase polymerization of butadiene by neodymium catalyst was modeled. The effects of mass and heat transfer resistances in the external boundary layer and within particles, sorption of butadiene in polybutadiene,and deactivation of active sites on polymer particle growth and morphology were studied. Simulation results show that the effects of intraparticle mass and heat transfer resistances on the growth rate of polymer particles are insignificant, and that there is no significant effect of mass transfer resistance on the morphology of polymer particles.The simulation results were compared with the experimental results.

  18. A Numerical Simulation of Gas-Particle Two-Phase Flow in a Suspension Bed Using Diffusion Flux Model

    Institute of Scientific and Technical Information of China (English)

    尚智; 杨瑞昌; FUKUDAKenji; 钟勇; 巨泽建

    2003-01-01

    A mathematical model of two-dimensional turbulent gas-particle two-phase flow based on the modified diffusion flux model (DFM) and a numerical simulation method to analyze the gas-particle flow structures are developed. The modified diffusion flux model, in which the acceleration due to various forces is taken into account for the calculation of the diffusion velocity of particles, is applicable to the analysis of multi-dimensional gas-particle two-phase turbulent flow. In order to verify its accuracy and efficiency, the numerical simulation by DFM is compared with experimental studies and the prediction by κ-ε-κp two-fluid model, which shows a reasonable agreement. It is confirmed that the modified diffusion flux model is suitable for simulating the multi-dimensional gas-particle two-phase flow.

  19. Beyond phthalates: Gas phase concentrations and modeled gas/particle distribution of modern plasticizers

    Energy Technology Data Exchange (ETDEWEB)

    Schossler, Patricia [Fraunhofer WKI, Department of Material Analysis and Indoor Chemistry, Bienroder Weg 54E, D-38108 Braunschweig (Germany); Institute of Environmental and Sustainable Chemistry, Technische Universitaet Braunschweig, Hagenring 30, D-38106 Braunschweig (Germany); Schripp, Tobias, E-mail: tobias.schripp@wki.fraunhofer.de [Fraunhofer WKI, Department of Material Analysis and Indoor Chemistry, Bienroder Weg 54E, D-38108 Braunschweig (Germany); Salthammer, Tunga [Fraunhofer WKI, Department of Material Analysis and Indoor Chemistry, Bienroder Weg 54E, D-38108 Braunschweig (Germany); Bahadir, Muefit [Institute of Environmental and Sustainable Chemistry, Technische Universitaet Braunschweig, Hagenring 30, D-38106 Braunschweig (Germany)

    2011-09-01

    The ongoing health debate about polymer plasticizers based on the esters of phthalic acid, especially di(2-ethylhexyl) phthalate (DEHP), has caused a trend towards using phthalates of lower volatility such as diisononyl phthalate (DINP) and towards other acid esters, such as adipates, terephthalates, citrates, etc. Probably the most important of these so-called 'alternative' plasticizers is diisononyl cyclohexane-1,2-dicarboxylate (DINCH). In the indoor environment, the continuously growing market share of this compound since its launch in 2002 is inter alia apparent from the increasing concentration of DINCH in settled house dust. From the epidemiological point of view there is considerable interest in identifying how semi-volatile organic compounds (SVOCs) distribute in the indoor environment, especially in air, airborne particles and sedimented house dust. This, however, requires reliable experimental concentration data for the different media and good measurements or estimates of their physical and chemical properties. This paper reports on air concentrations for DINP, DINCH, diisobutyl phthalate (DIBP), diisobutyl adipate (DIBA), diisobutyl succinate (DIBS) and diisobutyl glutarate (DIBG) from emission studies in the Field and Laboratory Emission Cell (FLEC). For DINP and DINCH it took about 50 days to reach the steady-state value: for four months no decay in the concentration could be observed. Moreover, vapor pressures p{sub 0} and octanol-air partitioning coefficients K{sub OA} were obtained for 37 phthalate and non-phthalate plasticizers from two different algorithms: EPI Suite and SPARC. It is shown that calculated gas/particle partition coefficients K{sub p} and fractions can widely differ due to the uncertainty in the predicted p{sub 0} and K{sub OA} values. For most of the investigated compounds reliable experimental vapor pressures are not available. Rough estimates can be obtained from the measured emission rate of the pure compound in a

  20. Two phase partially miscible flow and transport modeling in porous media: application to gas migration in a nuclear waste repository

    CERN Document Server

    Bourgeat, Alain; Smaï, Farid

    2008-01-01

    We derive a compositional compressible two-phase, liquid and gas, flow model for numerical simulations of hydrogen migration in deep geological repository for radioactive waste. This model includes capillary effects and the gas high diffusivity. Moreover, it is written in variables (total hydrogen mass density and liquid pressure) chosen in order to be consistent with gas appearance or disappearance. We discuss the well possedness of this model and give some computational evidences of its adequacy to simulate gas generation in a water saturated repository.

  1. Mathematical modeling of a gas jet impinging on a two phase bath

    Science.gov (United States)

    Delgado-Álvárez, J.; Ramírez-Argáez, Marco A.; González-Rivera, C.

    2012-09-01

    In this work a three phase 3D mathematical model was developed using the Volume Of Fluid (VOF) algorithm, which is able to accurately describe the cavity geometry and size as well as the liquid flow patterns created when a gas jet impinges on a two phase liquid free surface. These phenomena are commonly found in steelmaking operations such as in the Electric Arc Furnace (EAF) and the Basic Oxygen Furnace (BOF) where oxygen jets impinge on a steel bath and they control heat, momentum and mass transfer. The cavity formed in the liquids by the impinging jet depends on a force balance at the free surface where the inertial force of the jet governs these phenomena. The inertial force of the jet and its angle play important roles, being the lowest angle the best choice to shear the bath and promote stronger circulation and better mixing in the liquids.

  2. Critical point of gas-liquid type phase transition and phase equilibrium functions in developed two-component plasma model

    Energy Technology Data Exchange (ETDEWEB)

    Butlitsky, M. A.; Zelener, B. V. [Joint Institute for High Temperature of Russian Academy of Science, 125412, Russia, Moscow, Izhorskaya str. 13/2 (Russian Federation); Zelener, B. B. [Joint Institute for High Temperature of Russian Academy of Science, 125412, Russia, Moscow, Izhorskaya str. 13/2 (Russian Federation); Moscow Engineering Physics Institute, 115409, Russia, Moscow, Kashirskoe sh. 31 (Russian Federation)

    2014-07-14

    A two-component plasma model, which we called a “shelf Coulomb” model has been developed in this work. A Monte Carlo study has been undertaken to calculate equations of state, pair distribution functions, internal energies, and other thermodynamics properties. A canonical NVT ensemble with periodic boundary conditions was used. The motivation behind the model is also discussed in this work. The “shelf Coulomb” model can be compared to classical two-component (electron-proton) model where charges with zero size interact via a classical Coulomb law. With important difference for interaction of opposite charges: electrons and protons interact via the Coulomb law for large distances between particles, while interaction potential is cut off on small distances. The cut off distance is defined by an arbitrary ε parameter, which depends on system temperature. All the thermodynamics properties of the model depend on dimensionless parameters ε and γ = βe{sup 2}n{sup 1/3} (where β = 1/k{sub B}T, n is the particle's density, k{sub B} is the Boltzmann constant, and T is the temperature) only. In addition, it has been shown that the virial theorem works in this model. All the calculations were carried over a wide range of dimensionless ε and γ parameters in order to find the phase transition region, critical point, spinodal, and binodal lines of a model system. The system is observed to undergo a first order gas-liquid type phase transition with the critical point being in the vicinity of ε{sub crit}≈13(T{sub crit}{sup *}≈0.076),γ{sub crit}≈1.8(v{sub crit}{sup *}≈0.17),P{sub crit}{sup *}≈0.39, where specific volume v* = 1/γ{sup 3} and reduced temperature T{sup *} = ε{sup −1}.

  3. Critical point of gas-liquid type phase transition and phase equilibrium functions in developed two-component plasma model.

    Science.gov (United States)

    Butlitsky, M A; Zelener, B B; Zelener, B V

    2014-07-14

    A two-component plasma model, which we called a "shelf Coulomb" model has been developed in this work. A Monte Carlo study has been undertaken to calculate equations of state, pair distribution functions, internal energies, and other thermodynamics properties. A canonical NVT ensemble with periodic boundary conditions was used. The motivation behind the model is also discussed in this work. The "shelf Coulomb" model can be compared to classical two-component (electron-proton) model where charges with zero size interact via a classical Coulomb law. With important difference for interaction of opposite charges: electrons and protons interact via the Coulomb law for large distances between particles, while interaction potential is cut off on small distances. The cut off distance is defined by an arbitrary ɛ parameter, which depends on system temperature. All the thermodynamics properties of the model depend on dimensionless parameters ɛ and γ = βe(2)n(1/3) (where β = 1/kBT, n is the particle's density, kB is the Boltzmann constant, and T is the temperature) only. In addition, it has been shown that the virial theorem works in this model. All the calculations were carried over a wide range of dimensionless ɛ and γ parameters in order to find the phase transition region, critical point, spinodal, and binodal lines of a model system. The system is observed to undergo a first order gas-liquid type phase transition with the critical point being in the vicinity of ɛ(crit) ≈ 13(T(*)(crit) ≈ 0.076), γ(crit) ≈ 1.8(v(*)(crit) ≈ 0.17), P(*)(crit) ≈ 0.39, where specific volume v* = 1/γ(3) and reduced temperature T(*) = ɛ(-1).

  4. Modeling of a three-phase reactor for bitumen-derived gas oil hydrotreating

    Energy Technology Data Exchange (ETDEWEB)

    Chacon, R.; Canale, A.; Bouza, A. [Departamento de Termodinamica y Fenomenos de Transporte. Universidad Simon Bolivar, Caracas (Venezuela, Bolivarian Republic of); Sanchez, Y. [Departamento de Procesos y Sistemas. Universidad Simon Bolivar (Venezuela, Bolivarian Republic of)

    2012-01-15

    A three-phase reactor model for describing the hydrotreating reactions of bitumen-derived gas oil was developed. The model incorporates the mass-transfer resistance at the gas-liquid and liquid-solid interfaces and a kinetic rate expression based on a Langmuir-Hinshelwood-type model. We derived three correlations for determining the solubility of hydrogen (H{sub 2}), hydrogen sulfide (H{sub 2}S) and ammonia (NH{sub 3}) in hydrocarbon mixtures and the calculation of the catalyst effectiveness factor was included. Experimental data taken from the literature were used to determine the kinetic parameters (stoichiometric coefficients, reaction orders, reaction rate and adsorption constants for hydrodesulfuration (HDS) and hydrodenitrogenation (HDN)) and to validate the model under various operating conditions. Finally, we studied the effect of operating conditions such as pressure, temperature, LHSV, H{sub 2}/feed ratio and the inhibiting effect of H{sub 2}S on HDS and NH{sub 3} on HDN. (author)

  5. A Hydrodynamic Model for Slug Frequency in Horizontal Gas-Liquid Two-Phase Flow

    Institute of Scientific and Technical Information of China (English)

    刘磊; 孙贺东; 胡志华; 周芳德

    2003-01-01

    The prediction of slug frequency has important significance on gas-liquid two-phase flow. A hydrodynamic model was put forward to evaluate slug frequency for horizontal two-phase flow, based on the dependence of slug frequency on the frequency of unstable interfacial wave. Using air and water, experimental verification of the model was carried out in a large range of flow parameters. Six electrical probes were installed at different positions of a horizontal plexiglass pipe to detect slug frequency development. The pipe is 30 m long and its inner diameter is 24 ram. It is observed experimentally that the interracial wave frequency at the inlet is about i to 3 times the frequency of stable slug. The slug frequencies predicted by the model fit well with Tronconi (1990) model and the experimental data. The combination of the hydrodynamic model and the experimental data results in a conclusion that the frequency of equilibrium liquid slug is approximately half the minimum frequency of interfacial wave.

  6. Numerical modeling of experimental observations on gas formation and multi-phase flow of carbon dioxide in subsurface formations

    Science.gov (United States)

    Pawar, R.; Dash, Z.; Sakaki, T.; Plampin, M. R.; Lassen, R. N.; Illangasekare, T. H.; Zyvoloski, G.

    2011-12-01

    One of the concerns related to geologic CO2 sequestration is potential leakage of CO2 and its subsequent migration to shallow groundwater resources leading to geochemical impacts. Developing approaches to monitor CO2 migration in shallow aquifer and mitigate leakage impacts will require improving our understanding of gas phase formation and multi-phase flow subsequent to CO2 leakage in shallow aquifers. We are utilizing an integrated approach combining laboratory experiments and numerical simulations to characterize the multi-phase flow of CO2 in shallow aquifers. The laboratory experiments involve a series of highly controlled experiments in which CO2 dissolved water is injected in homogeneous and heterogeneous soil columns and tanks. The experimental results are used to study the effects of soil properties, temperature, pressure gradients and heterogeneities on gas formation and migration. We utilize the Finite Element Heat and Mass (FEHM) simulator (Zyvoloski et al, 2010) to numerically model the experimental results. The numerical models capture the physics of CO2 exsolution, multi-phase fluid flow as well as sand heterogeneity. Experimental observations of pressure, temperature and gas saturations are used to develop and constrain conceptual models for CO2 gas-phase formation and multi-phase CO2 flow in porous media. This talk will provide details of development of conceptual models based on experimental observation, development of numerical models for laboratory experiments and modelling results.

  7. Modeling of gas phase diffusion transport during chemical vapor infiltration process

    Institute of Scientific and Technical Information of China (English)

    肖鹏; 李娣; 徐永东; 黄伯云

    2002-01-01

    In order to improve the uniformity of both the concentration of gaseous reagent and the deposition of matrix within micro-pores during the chemical vapor infiltration (CVI) process, a calculation modeling of gas phase diffusion transport within micro-pores was established. Taken CH3SiCl3 as precursor for depositing SiC as example, the diffusion coefficient, decomposing reaction rate, concentration within the reactor, and concentration distributing profiling of MTS within micro-pore were accounted, respectively. The results indicate that, increasing the ratio of diffusion coefficient to decomposition rate constant of precursor MTS is propitious to decrease the densification gradient of parts, and decreasing the aspect ratio (L/D) of micro-pore is favorable to make the concentration uniform within pores.

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

    Science.gov (United States)

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

    2017-07-01

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

  9. Gas and grain chemical composition in cold cores as predicted by the Nautilus three-phase model

    Science.gov (United States)

    Ruaud, Maxime; Wakelam, Valentine; Hersant, Franck

    2016-07-01

    We present an extended version of the two-phase gas-grain code NAUTILUS to the three-phase modelling of gas and grain chemistry of cold cores. In this model, both the mantle and the surface are considered as chemically active. We also take into account the competition among reaction, diffusion and evaporation. The model predictions are confronted to ice observations in the envelope of low-mass and massive young stellar objects as well as towards background stars. Modelled gas-phase abundances are compared to species observed towards TMC-1 (CP) and L134N dark clouds. We find that our model successfully reproduces the observed ice species. It is found that the reaction-diffusion competition strongly enhances reactions with barriers and more specifically reactions with H2, which is abundant on grains. This finding highlights the importance having a good approach to determine the abundance of H2 on grains. Consequently, it is found that the major N-bearing species on grains go from NH3 to N2 and HCN when the reaction-diffusion competition is taken into account. In the gas phase and before a few 105 yr, we find that the three-phase model does not have a strong impact on the observed species compared to the two-phase model. After this time, the computed abundances dramatically decrease due to the strong accretion on dust, which is not counterbalanced by the desorption less efficient than in the two-phase model. This strongly constrains the chemical age of cold cores to be of the order of few 105 yr.

  10. Comparison of tropospheric gas-phase chemistry schemes for use within global models

    Directory of Open Access Journals (Sweden)

    K. M. Emmerson

    2009-03-01

    Full Text Available Methane and ozone are two important climate gases with significant tropospheric chemistry. Within chemistry-climate and transport models this chemistry is simplified for computational expediency. We compare the state of the art Master Chemical Mechanism (MCM with six tropospheric chemistry schemes (CRI-reduced, GEOS-CHEM and a GEOS-CHEM adduct, MOZART-2, TOMCAT and CBM-IV that could be used within composition transport models. We test the schemes within a box model framework under conditions derived from a composition transport model and from field observations from a regional scale pollution event. We find that CRI-reduced provides much skill in simulating the full chemistry, yet with greatly reduced complexity. We find significant variations between the other chemical schemes, and reach the following conclusions. 1 The inclusion of a gas phase N2O5+H2O reaction in one scheme and not others is a large source of uncertainty in the inorganic chemistry. 2 There are significant variations in the calculated concentration of PAN between the schemes, which will affect the long range transport of reactive nitrogen in global models. 3 The representation of isoprene chemistry differs hugely between the schemes, leading to significant uncertainties on the impact of isoprene on composition. 4 Differences are found in NO3 concentrations in the nighttime chemistry. Resolving these four issues through further investigative laboratory studies will reduce the uncertainties within the chemical schemes of global tropospheric models.

  11. Mathematical Model of Two Phase Flow in Natural Draft Wet-Cooling Tower Including Flue Gas Injection

    Directory of Open Access Journals (Sweden)

    Hyhlík Tomáš

    2016-01-01

    Full Text Available The previously developed model of natural draft wet-cooling tower flow, heat and mass transfer is extended to be able to take into account the flow of supersaturated moist air. The two phase flow model is based on void fraction of gas phase which is included in the governing equations. Homogeneous equilibrium model, where the two phases are well mixed and have the same velocity, is used. The effect of flue gas injection is included into the developed mathematical model by using source terms in governing equations and by using momentum flux coefficient and kinetic energy flux coefficient. Heat and mass transfer in the fill zone is described by the system of ordinary differential equations, where the mass transfer is represented by measured fill Merkel number and heat transfer is calculated using prescribed Lewis factor.

  12. An elementary reaction kinetic model of the gas-phase formation of polychlorinated dibenzofurans from chlorinated phenols

    Energy Technology Data Exchange (ETDEWEB)

    Dellinger, B.; Khachatryan, L. [Louisiana State Univ., Baton Rouge, LA (United States); Asatryan, R. [State Medical Univ., Yerevan (Armenia)

    2004-09-15

    Combustion and thermal processes are generally recognized as the major source of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/F or simply ''dioxins'') in the environment. A previously developed, simple mechanism of gas-phase formation of PCDD from chlorinated phenols suggested that the gas-phase formation pathway was too slow to account for concentrations of PCDD observed in full-scale combustors. As a result, most research on formation of PCDD/F in combustion sources focused on surface-mediated formation. In this manuscript, we report the development of a modified model for the purely gas-phase formation of polychlorinated dibenzofurans (PCDFs) that is based on the experimentally observed formation of PCDF from the oxidation of 2,4,6-trichlorophenol (TCP) in the presence of hexane.

  13. Kinetic modeling of Secondary Organic Aerosol formation: effects of particle- and gas-phase reactions of semivolatile products

    Directory of Open Access Journals (Sweden)

    A. W. H. Chan

    2007-05-01

    Full Text Available The distinguishing mechanism of formation of secondary organic aerosol (SOA is the partitioning of semivolatile hydrocarbon oxidation products between the gas and aerosol phases. While SOA formation is typically described in terms of partitioning only, the rate of formation and ultimate yield of SOA can also depend on the kinetics of both gas- and aerosol-phase processes. We present a general equilibrium/kinetic model of SOA formation that provides a framework for evaluating the extent to which the controlling mechanisms of SOA formation can be inferred from laboratory chamber data. With this model we examine the effect on SOA formation of gas-phase oxidation of first-generation products to either more or less volatile species, of particle-phase reaction (both first- and second-order kinetics, of the rate of parent hydrocarbon oxidation, and of the extent of reaction of the parent hydrocarbon. The effect of pre-existing organic aerosol mass on SOA yield, an issue of direct relevance to the translation of laboratory data to atmospheric applications, is examined. The importance of direct chemical measurements of gas- and particle-phase species is underscored in identifying SOA formation mechanisms.

  14. Kinetic modeling of secondary organic aerosol formation: effects of particle- and gas-phase reactions of semivolatile products

    Directory of Open Access Journals (Sweden)

    A. W. H. Chan

    2007-08-01

    Full Text Available The distinguishing mechanism of formation of secondary organic aerosol (SOA is the partitioning of semivolatile hydrocarbon oxidation products between the gas and aerosol phases. While SOA formation is typically described in terms of partitioning only, the rate of formation and ultimate yield of SOA can also depend on the kinetics of both gas- and aerosol-phase processes. We present a general equilibrium/kinetic model of SOA formation that provides a framework for evaluating the extent to which the controlling mechanisms of SOA formation can be inferred from laboratory chamber data. With this model we examine the effect on SOA formation of gas-phase oxidation of first-generation products to either more or less volatile species, of particle-phase reaction (both first- and second-order kinetics, of the rate of parent hydrocarbon oxidation, and of the extent of reaction of the parent hydrocarbon. The effect of pre-existing organic aerosol mass on SOA yield, an issue of direct relevance to the translation of laboratory data to atmospheric applications, is examined. The importance of direct chemical measurements of gas- and particle-phase species is underscored in identifying SOA formation mechanisms.

  15. Model investigations 3D of gas-powder two phase flow in descending bed with consideration radial distribution of flow

    Directory of Open Access Journals (Sweden)

    B. Panic

    2013-04-01

    Full Text Available The results of experimental investigations concerning radial distribution of powder accumulation in bed and static pressure were presented in this paper. To realize this research physical model of gas-powder two phase flow with descending bed was projected and constructed. Amounts of “dynamic” and “static” powder accumulated in bed, in dependence on gas velocity and of bed particles were investigated. In 3D model “static” powder (with its radial distribution at the tuyere level and in the higher part of bed was measured. The influence of bed particles, powder and gas radial distribution on values of interaction forces between flow phases in investigated system was defined.

  16. Modelling non-equilibrium secondary organic aerosol formation and evaporation with the aerosol dynamics, gas- and particle-phase chemistry kinetic multilayer model ADCHAM

    Energy Technology Data Exchange (ETDEWEB)

    Roldin, P.; Eriksson, A. C.; Nordin, E. Z.; Hermansson, E.; Mogensen, Ditte; Rusanen, A.; Boy, Michael; Swietlicki, E.; Svenningsson, Birgitta; Zelenyuk, Alla; Pagels, J.

    2014-08-11

    We have developed the novel Aerosol Dynamics, gas- and particle- phase chemistry model for laboratory CHAMber studies (ADCHAM). The model combines the detailed gas phase Master Chemical Mechanism version 3.2, an aerosol dynamics and particle phase chemistry module (which considers acid catalysed oligomerization, heterogeneous oxidation reactions in the particle phase and non-ideal interactions between organic compounds, water and inorganic ions) and a kinetic multilayer module for diffusion limited transport of compounds between the gas phase, particle surface and particle bulk phase. In this article we describe and use ADCHAM to study: 1) the mass transfer limited uptake of ammonia (NH3) and formation of organic salts between ammonium (NH4+) and carboxylic acids (RCOOH), 2) the slow and almost particle size independent evaporation of α-pinene secondary organic aerosol (SOA) particles, and 3) the influence of chamber wall effects on the observed SOA formation in smog chambers.

  17. Reactive species output of a plasma jet with a shielding gas device—combination of FTIR absorption spectroscopy and gas phase modelling

    Science.gov (United States)

    Schmidt-Bleker, A.; Winter, J.; Iseni, S.; Dünnbier, M.; Weltmann, K.-D.; Reuter, S.

    2014-04-01

    In this work, a simple modelling approach combined with absorption spectroscopy of long living species generated by a cold atmospheric plasma jet yields insight into relevant gas phase chemistry. The reactive species output of the plasma jet is controlled using a shielding gas device. The shielding gas is varied using mixtures of oxygen and nitrogen at various humidity levels. Through the combination of Fourier transform infrared (FTIR) spectroscopy, computational fluid dynamics (CFD) simulations and zero dimensional kinetic modelling of the gas phase chemistry, insight into the underlying reaction mechanisms is gained. While the FTIR measurements yield absolute densities of ozone and nitrogen dioxide in the far field of the jet, the kinetic simulations give additional information on reaction pathways. The simulation is fitted to the experimentally obtained data, using the CFD simulations of the experimental setup to estimate the correct evaluation time for the kinetic simulation. It is shown that the ozone production of the plasma jet continuously rises with the oxygen content in the shielding gas, while it significantly drops as humidity is increased. The production of nitrogen dioxide reaches its maximum at about 30% oxygen content in the shielding gas. The underlying mechanisms are discussed based on the simulation results.

  18. Phase equilibrium modeling of gas hydrate systems for CO2 capture

    DEFF Research Database (Denmark)

    Herslund, Peter Jørgensen; Thomsen, Kaj; Abildskov, Jens

    2012-01-01

    Two thermodynamic models capable of describing dissociation pressures of mixed gas clathrate hydrates formed from ternary mixtures of CO2, N2 and liquid water, are presented. Both of the models utilize the Cubic-Plus-Association (CPA) equation of state (EOS) for the thermodynamic description of t...

  19. Mathematical modeling of gas-condensate mixture filtration in porous media taking into account non-equilibrium of phase transitions

    Science.gov (United States)

    Kachalov, V. V.; Molchanov, D. A.; Sokotushchenko, V. N.; Zaichenko, V. M.

    2016-11-01

    At the present time, a considerable part of the largest dry gas reservoirs in Russia are found in the stage of declining production, therefore active exploitation of gas-condensate fields will begin in the coming decades. There is a significant discrepancy between the project and the actual value of condensate recovery factor while producing reservoir of this type, which is caused by insufficient knowledge about non-equilibrium filtration mechanisms of gas-condensate mixtures in reservoir conditions. A system of differential equations to describe filtration process of two-phase multicomponent mixture for one-, two- and three-dimensional cases is presented in this work. The solution of the described system was made by finite-element method in the software package FlexPDE. Comparative distributions of velocities, pressures, saturations and phase compositions of three-component mixture along the reservoir model and in time in both cases of equilibrium and non-equilibrium filtration processes were obtained. Calculation results have shown that system deviation from the thermodynamic equilibrium increases gas phase flow rate and reduces liquid phase flow rate during filtration process of gas-condensate mixture.

  20. Review on gas-voiding models for HCDA (Hypothetical Core Disruptive Accident) initiating phase in LMR analysis (I)

    Energy Technology Data Exchange (ETDEWEB)

    Chang, W. P.; Kwon, Y. M.; Hahn, D. H.; Suk, S. D. [KAERI, Taejon (Korea, Republic of)

    1999-12-01

    The present review report introduces the existing analysis codes and physical modeling of two-phase flow associated with initiating event of HCDA in Liquid Metal Reactors for the effective study in the future, because the related research has been systematically carried out in Korea compared with other areas. The description in this report is specifically addressed to the results yielded from careful review of the technical concepts on the two-phase flow modeling in the SAS2A code which was developed in ANL. The report is prepared in 2 parts based on the definite physical phenomena. The liquid slug and gas behavior models are main representations in the part (I) and (II), respectively. In this regard, it is expected that this report provide a fundamental knowledge on the two-phase flow model in LMR and, thus, contribute to establishment of the necessary HCDA analysis technology concerned with the LMR development in Korea. (author)

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

    Directory of Open Access Journals (Sweden)

    Caterina Fraschetti

    2012-04-01

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

  2. Maxwell's Law Based Models for Liquid and Gas Phase Diffusivities in Variably-Saturated Soil

    DEFF Research Database (Denmark)

    Mamamoto, Shoichiro; Møldrup, Per; Kawamoto, Ken

    2012-01-01

    particles (clay and organic matter), FINESvol. The resulting LIquid and GAs diffusivity and tortuosity (LIGA) models were tested against D-s,D-g and D-s,D-l data for differently-textured soils and performed well against the measured data across soil types. A sensitivity analysis using the new Maxwell's Law......The gas diffusion coefficient (D-s,D-g) and solute diffusion coefficient (D-s,D-l) and their dependencies on fluid content (kappa) (equal to soil-air content theta for D-s,D-g and soil-water content epsilon for D-s,D-l) are controlling factors for gas and solute transport in variably saturated......-s,D-l). Different percolation threshold terms adopted from recent studies for gas (D-s,D-g) and solute (D-s,D-l) diffusion were applied. For gas diffusion, epsilon(th) was a function of bulk density (total porosity), while for solute diffusion theta(th) was best described by volumetric content of finer soil...

  3. Gas-solid two-phase flow in the riser of circulating fluidized beds: mathematical modelling and numerical simulation

    Energy Technology Data Exchange (ETDEWEB)

    Cabezas Gomez, Luben; Milioli, Fernando Eduardo [Sao Paulo Univ., Sao Carlos, SP (Brazil). Escola de Engenharia. Nucleo de Engenharia Termica e Fluidos]. E-mails: lubencg@sc.usp.br; milioli@sc.usp.br

    2001-06-01

    A mathematical model is developed for gas-solids flows in circulating fluidized beds. An Eulerian formulation is followed based on the two-fluids model approach where both the fluid and the particulate phases are treated as a continuum. The physical modelling is discussed, including the formulation of boundary conditions and the description of the numerical methodology. Results of numerical simulation are presented and discussed. The model is validated through comparison to experiment, and simulation is performed to investigate the effects on the flow hydrodynamics of the solids viscosity. (author)

  4. Gas-phase chemical dynamics

    Energy Technology Data Exchange (ETDEWEB)

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

    1993-12-01

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

  5. Biogenic SOA formation through gas-phase oxidation and gas-to-particle partitioning – comparison between process models of varying complexity

    Directory of Open Access Journals (Sweden)

    E. Hermansson

    2014-05-01

    Full Text Available Biogenic volatile organic compounds (BVOCs emitted by the vegetation play an important role for the aerosol mass loadings since the oxidation products of these compounds can take part in the formation and growth of secondary organic aerosols (SOA. The concentrations and properties of BVOCs and their oxidation products in the atmosphere are poorly characterized, which leads to high uncertainties in modeled SOA mass and properties. In this study the formation of SOA has been modeled along an air mass trajectory over the northern European boreal forest using two aerosol dynamics box models where the prediction of the condensable organics from the gas-phase oxidation of BVOC is handled with schemes of varying complexity. The use of box model simulations along an air mass trajectory allows us to, under atmospheric relevant conditions, compare different model parameterizations and their effect on SOA formation. The result of the study shows that the modeled mass concentration of SOA is highly dependent on the organic oxidation scheme used to predict the oxidation products. A near-explicit treatment of organic gas-phase oxidation (Master Chemical Mechanism version 3.2 was compared to oxidation schemes that use the volatility basis set (VBS approach. The resulting SOA mass modeled with different VBS-schemes varies by a factor of about 7 depending on how the first generation oxidation products are parameterized and how they subsequently age (e.g. how fast the gas-phase oxidation products react with the OH-radical, how they respond to temperature changes and if they are allowed to fragment during the aging process. Since the VBS approach is frequently used in regional and global climate models due to its relatively simple treatment of the oxidation products compared to near-explicit oxidation schemes; better understanding of the abovementioned processes are needed. Compared to the most commonly used VBS-schemes, the near-explicit method produces less

  6. Simulation of aromatic SOA formation using the lumping model integrated with explicit gas-phase kinetic mechanisms and aerosol-phase reactions

    Science.gov (United States)

    Im, Y.; Jang, M.; Beardsley, R. L.

    2014-04-01

    The Unified Partitioning-Aerosol phase Reaction (UNIPAR) model has been developed to predict the secondary organic aerosol (SOA) formation through multiphase reactions. The model was evaluated with aromatic SOA data produced from the photooxidation of toluene and 1,3,5-trimethylbenzene (135-TMB) under various concentrations of NOx and SO2 using an outdoor reactor (University of Florida Atmospheric PHotochemical Outdoor Reactor (UF-APHOR) chamber). When inorganic species (sulfate, ammonium and water) are present in aerosol, the prediction of both toluene SOA and 135-TMB SOA, in which the oxygen-to-carbon (O : C) ratio is lower than 0.62, are approached under the assumption of a complete organic/electrolyte-phase separation below a certain relative humidity. An explicit gas-kinetic model was employed to express gas-phase oxidation of aromatic hydrocarbons. Gas-phase products are grouped based on their volatility (6 levels) and reactivity (5 levels) and exploited to construct the stoichiometric coefficient (αi,j) matrix, the set of parameters used to describe the concentrations of organic compounds in multiphase. Weighting of the αi,j matrix as a function of NOx improved the evaluation of NOx effects on aromatic SOA. The total amount of organic matter (OMT) is predicted by two modules in the UNIPAR model: OMP by a partitioning process and OMAR by aerosol-phase reactions. The OMAR module predicts multiphase reactions of organic compounds, such as oligomerization, acid-catalyzed reactions, and organosulfate (OS) formation. The model reasonably simulates SOA formation under various aerosol acidities, NOx concentrations, humidities and temperatures. Furthermore, the OS fractions in the SOA predicted by the model were in good agreement with the experimentally measured OS fractions.

  7. A two-scale second-order moment two-phase turbulence model for simulating dense gas-particle flows

    Institute of Scientific and Technical Information of China (English)

    Zhuoxiong Zeng; Lixing Zhou; Jian Zhang; Keren Wang

    2005-01-01

    A two-scale second-order moment two-phase turbulence model accounting for inter-particle collision is developed, based on the concepts of particle large-scale fluctuation due to turbulence and particle small-scale fluctuation due to collision and through a unified treatment of these two kinds of fluctuations. The proposed model is used to simulate gas-particle flows in a channel and in a downer. Simulation results are in agreement with the experimental results reported in references and are near the results obtained using the single-scale second-order moment two-phase turbulence model superposed with a particle collision model (USM-θ model)in most regions.

  8. Effects of inert species in the gas phase in a model for the catalytic oxidation of CO

    CERN Document Server

    Buendia, G M

    2011-01-01

    We study by kinetic Monte Carlo simulations the catalytic oxidation of carbon monoxide on a surface in the presence of contaminants in the gas phase. The process is simulated by a Ziff-Gulari-Barshad (ZGB) model that has been modified to include the effect of the contaminants and to eliminate the unphysical oxygen-poisoned phase. The impurities can adsorb and desorb on the surface, but otherwise remain inert. We find that, if the impurities can not desorb, no matter how small their proportion in the gas mixture, the first order transition and the reactive window that characterize the ZGB model disappear. The coverages become continuous, and once the surface has reached a steady state there is no production of CO$_2$. This is quite different from the behavior of a system in which the surface presents a fixed percentage of impurities. When the contaminants are allowed to desorb, the reactive window appears again, and disappears at a value that depends on the proportion of contaminants in the gas and on their de...

  9. Variable pore connectivity model linking gas diffusivity and air-phase tortuosity to soil matric potential

    DEFF Research Database (Denmark)

    Chamindu, Deepagoda; Møldrup, Per; Schjønning, Per;

    2012-01-01

    of a variable pore connectivity factor, X, as a function of soil matric potential, expressed as pF (=log |−ψ|), for pF values ranging from 1.0 to 3.5. The new model takes the form of X = X* (F/F*)A with F = 1 + pF−1, where X* is the pore network tortuosity at reference F (F*) and A is a model parameter...... that accounts for water blockage. The X–pF relation can be linked to drained pore size to explain the lower probability of the larger but far fewer air-filled pores at lower pF effectively interconnecting and promoting gas diffusion. The model with X* = 2 and A = 0.5 proved promising for generalizing Dp....../Do predictions across soils of wide geographic contrast and yielded results comparable to those from widely used predictive models. The X–pF model additionally proved valuable for differentiating between soils (providing a unique soil structural fingerprint for each soil layer) and also between the inter...

  10. In Situ Measurement, Characterization, and Modeling of Two-Phase Pressure Drop Incorporating Local Water Saturation in PEMFC Gas Channels

    Science.gov (United States)

    See, Evan J.

    Proton Exchange Membrane Fuel Cells (PEMFCs) have been an area of focus as an alternative for internal combustion engines in the transportation sector. Water and thermal management techniques remain as one of the key roadblocks in PEMFC development. The ability to model two-phase flow and pressure drop in PEMFCs is of significant importance to the performance and optimization of PEMFCs. This work provides a perspective on the numerous factors that affect the two-phase flow in the gas channels and presents a comprehensive pressure drop model through an extensive in situ fuel cell investigation. The study focused on low current density and low temperature operation of the cell, as these conditions present the most challenging scenario for water transport in the PEMFC reactant channels. Tests were conducted using two PEMFCs that were representative of the actual full scale commercial automotive geometry. The design of the flow fields allowed visual access to both cathode and anode sides for correlating the visual observations to the two-phase flow patterns and pressure drop. A total of 198 tests were conducted varying gas diffusion layer (GDL), inlet humidity, current density, and stoichiometry; this generated over 1500 average pressure drop measurements to develop and validate two-phase models. A two-phase 1+1 D modeling scheme is proposed that incorporates an elemental approach and control volume analysis to provide a comprehensive methodology and correlation for predicting two-phase pressure drop in PEMFC conditions. Key considerations, such as condensation within the channel, consumption of reactant gases, water transport across the membrane, and thermal gradients within the fuel cell, are reviewed and their relative importance illustrated. The modeling scheme is shown to predict channel pressure drop with a mean error of 10% over the full range of conditions and with a mean error of 5% for the primary conditions of interest. The model provides a unique and

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

    Science.gov (United States)

    Badia, A.; Jorba, O.

    2015-08-01

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

  12. Experimental study and phase equilibrium modeling of systems containing acid gas and glycol

    DEFF Research Database (Denmark)

    Afzal, Waheed; Breil, Martin P.; Tsivintzelis, Ioannis

    2012-01-01

    In this work, we study phase equilibria of systems containing acid gases and glycols. The acid gases include carbonyl sulfide (COS), hydrogen sulfide (H2S), and carbon dioxide (CO2) while glycols include monoethylene glycol (MEG), diethylene glycol (DEG), and triethylene glycol (TEG). A brief...... literature survey on the solubility of the acid gases and hydrocarbons in glycols is presented. New experimental solubility data mainly for COS and some limited data for H2S in glycols from 276 to 333K and at elevated pressures are reported. Experimental measurements have been carried out using the “static......-synthetic” method. The reliability and repeatability of the experimental work are demonstrated. The experimental solubility data for COS and glycols, from this work, and those for H2S and CO2 from the literature are modeled using the cubic-plus-association (CPA) equation of state (EoS). CPA parameters for pure...

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

    Directory of Open Access Journals (Sweden)

    K. M. Longo

    2009-11-01

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

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

    Directory of Open Access Journals (Sweden)

    V. Marécal

    2010-05-01

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

  15. Liquid gas phase transition in hypernuclei

    CERN Document Server

    Mallik, S

    2016-01-01

    The fragmentation of excited hypernuclear system formed in heavy ion collisions has been described by the canonical thermodynamical model extended to three component systems. The multiplicity distribution of the fragments has been analyzed in detail and it has been observed that the hyperons have the tendency to get attached to the heavier fragments. Another important observation is the phase coexistence of the hyperons, a phenomenon which is linked to liquid gas phase transition in strange matter.

  16. Phase-contrast MRI and CFD modeling of apparent 3He gas flow in rat pulmonary airways

    Science.gov (United States)

    Minard, Kevin R.; Kuprat, Andrew P.; Kabilan, Senthil; Jacob, Richard E.; Einstein, Daniel R.; Carson, James P.; Corley, Richard A.

    2012-08-01

    Phase-contrast (PC) magnetic resonance imaging (MRI) with hyperpolarized 3He is potentially useful for developing and testing patient-specific models of pulmonary airflow. One challenge, however, is that PC-MRI provides apparent values of local 3He velocity that not only depend on actual airflow but also on gas diffusion. This not only blurs laminar flow patterns in narrow airways but also introduces anomalous airflow structure that reflects gas-wall interactions. Here, both effects are predicted in a live rat using computational fluid dynamics (CFD), and for the first time, simulated patterns of apparent 3He gas velocity are compared with in vivo PC-MRI. Results show (1) that correlations (R2) between measured and simulated airflow patterns increase from 0.23 to 0.79 simply by accounting for apparent 3He transport, and (2) that remaining differences are mainly due to uncertain airway segmentation and partial volume effects stemming from relatively coarse MRI resolution. Higher-fidelity testing of pulmonary airflow predictions should therefore be possible with future imaging improvements.

  17. Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model and Gas Phase Tests

    Science.gov (United States)

    KAMINSKI, GEORGE A.; STERN, HARRY A.; BERNE, B. J.; FRIESNER, RICHARD A.; CAO, YIXIANG X.; MURPHY, ROBERT B.; ZHOU, RUHONG; HALGREN, THOMAS A.

    2014-01-01

    We present results of developing a methodology suitable for producing molecular mechanics force fields with explicit treatment of electrostatic polarization for proteins and other molecular system of biological interest. The technique allows simulation of realistic-size systems. Employing high-level ab initio data as a target for fitting allows us to avoid the problem of the lack of detailed experimental data. Using the fast and reliable quantum mechanical methods supplies robust fitting data for the resulting parameter sets. As a result, gas-phase many-body effects for dipeptides are captured within the average RMSD of 0.22 kcal/mol from their ab initio values, and conformational energies for the di- and tetrapeptides are reproduced within the average RMSD of 0.43 kcal/mol from their quantum mechanical counterparts. The latter is achieved in part because of application of a novel torsional fitting technique recently developed in our group, which has already been used to greatly improve accuracy of the peptide conformational equilibrium prediction with the OPLS-AA force field.1 Finally, we have employed the newly developed first-generation model in computing gas-phase conformations of real proteins, as well as in molecular dynamics studies of the systems. The results show that, although the overall accuracy is no better than what can be achieved with a fixed-charges model, the methodology produces robust results, permits reasonably low computational cost, and avoids other computational problems typical for polarizable force fields. It can be considered as a solid basis for building a more accurate and complete second-generation model. PMID:12395421

  18. Integration of phase change materials in compressed hydrogen gas systems: Modelling and parametric analysis

    DEFF Research Database (Denmark)

    Mazzucco, Andrea; Rothuizen, Erasmus; Jørgensen, Jens-Erik;

    2016-01-01

    temperature. Results show that a 10-mm-thick layer of paraffin wax can absorb enough heat to reduce the adiabatic temperature by 20 K when compared to a standard Type IV tank, but its influence on the hydrogen peak temperature that occurs at the end of refueling is modest. The heat transfer from the gas...

  19. Modeling of liquid phases

    CERN Document Server

    Soustelle, Michel

    2015-01-01

    This book is part of a set of books which offers advanced students successive characterization tool phases, the study of all types of phase (liquid, gas and solid, pure or multi-component), process engineering, chemical and electrochemical equilibria, and the properties of surfaces and phases of small sizes. Macroscopic and microscopic models are in turn covered with a constant correlation between the two scales. Particular attention has been given to the rigor of mathematical developments. This second volume in the set is devoted to the study of liquid phases.

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

    Directory of Open Access Journals (Sweden)

    A. K. Shalaby

    2012-01-01

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

  1. Three-dimensional two-phase flow model of proton exchange membrane fuel cell with parallel gas distributors

    Science.gov (United States)

    Liu, Xunliang; Lou, Guofeng; Wen, Zhi

    A non-isothermal, steady-state, three-dimensional (3D), two-phase, multicomponent transport model is developed for proton exchange membrane (PEM) fuel cell with parallel gas distributors. A key feature of this work is that a detailed membrane model is developed for the liquid water transport with a two-mode water transfer condition, accounting for the non-equilibrium humidification of membrane with the replacement of an equilibrium assumption. Another key feature is that water transport processes inside electrodes are coupled and the balance of water flux is insured between anode and cathode during the modeling. The model is validated by the comparison of predicted cell polarization curve with experimental data. The simulation is performed for water vapor concentration field of reactant gases, water content distribution in the membrane, liquid water velocity field and liquid water saturation distribution inside the cathode. The net water flux and net water transport coefficient values are obtained at different current densities in this work, which are seldom discussed in other modeling works. The temperature distribution inside the cell is also simulated by this model.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2012-05-22

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

  3. Phase transitions and steady-state microstructures in a two-temperature lattice-gas model with mobile active impurities

    DEFF Research Database (Denmark)

    Henriksen, Jonas Rosager; Sabra, Mads Christian; Mouritsen, Ole G.

    2000-01-01

    . The properties of the model are calculated by Monte Carlo computer-simulation techniques. The two temperatures and the external drive on the system lead to a rich phase diagram including regions of microstructured phases in addition to macroscopically ordered (phase-separated) and disordered phases. Depending...

  4. Carbon diffusion and phase transformations during gas carburizing of high-alloyed stainless steels: Experimental study and theoretical modeling

    Science.gov (United States)

    Turpin, T.; Dulcy, J.; Gantois, M.

    2005-10-01

    Gas carburizing of high-alloyed stainless steels increases surface hardness, as well as the overall mechanical characteristics of the surface. The growth of chromium-rich carbides during carbon transfer into the steel causes precipitation hardening in the surface, but decreases the chromium content in solid solution. In order to maintain a good corrosion resistance in the carburized layer, the stainless steel composition and the carburizing process need to be optimized. To limit the experimental work, a methodology using software for modeling the thermodynamic and kinetic properties in order to simulate carbon diffusion and phase transformations during gas carburizing is presented. Thermodynamic calculations are initially used to find the optimum parameters ( T, carbon wt pct, etc.) in order to maintain the highest Cr and Mo contents in the austenitic solid solution. In a second step, kinetic calculations using the diffusion-controlled transformations (DICTRA) software are used to predict how the amount of the different phases varies and how the carbon profile in the steel changes as a function of time during the process. Experimental carbon profiles were determined using a wavelength-dispersive spectrometer for electron-probe microanalysis (WDS-EPMA), while carbide compositions were measured by energy-dispersive spectroscopy_X (EDS_X) analyses. A good agreement between calculated and experimental values was observed for the Fe-13Cr-5Co-3Ni-2Mo-0.07C and the Fe-12Cr-2Ni-2Mo-0.12C (wt pct) martensitic stainless steels at 955 °C and 980 °C.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1997-09-01

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

  6. Fundamentals of gas phase plasmas for treatment of human tissue.

    Science.gov (United States)

    Kushner, Mark J; Babaeva, Natalia Yu

    2011-01-01

    The use of gas phase plasmas for treating human tissue is at the intersection of two disciplines - plasma physics and engineering, and medicine. In this paper, a primer will be provided for the medical practitioner on the fundamentals of generating gas phase plasmas at atmospheric pressure in air for the treatment of human tissue. The mechanisms for gas phase plasmas interacting with tissue and biological fluids will also be discussed using results from computer modeling.

  7. Eddy break-up based models for industrial diffusion flames with complex gas phase chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Brink, A.

    1998-07-01

    In this thesis, two types of models used in the CFD modeling of practical combustion devices with a turbulent flow are investigated. The models are applied to a number of test cases, but the goal of the investigations are not to demonstrate the ability of the models to simulate practical devices but to investigate them, as well as to propose improvements. The investigated models are all related to the Eddy Break-Up model, but they differ from each other in that one group utilizes the perfectly stirred reactor in the description, whereas the other group compares the reaction rate given by mixing with a kinetically determined reaction rate. The models in the first group are based on the Eddy Dissipation Concept. These models allow for the use of a comprehensive reaction mechanism. In the studies, it is found that the mixing time used in this model is too short to be consistent with the other assumptions the model is based on. The test cases used in the study of this model could be better described if a longer mixing time was used. It was, however, found that there is a connection between the description of the reaction kinetics and the mixing time giving the best results. Finally, a new version of this reactor based model was proposed, where suggestions reported in the literature on how to estimate the mixing time as well as the reacting fraction in a turbulence-chemistry interaction model for the modeling of non-steady spray combustion have been applied. The second group of models consists of various versions of the Eddy Dissipation Combustion Model. In this study, it is found that these models are as reliable as the Eddy Dissipation Concept for the modeling of the main combustion, although the reaction kinetics must be described with simplified mechanisms. It is further found that basing the calculations of the reaction rates on mean quantities is a reasonable approach in hydrocarbon flames. Last, a modification to the Eddy Dissipation Combustion Model is proposed

  8. Gas-liquid Two Phase Flow Modelling of Incompressible Fluid and Experimental Validation Studies in Vertical Centrifugal Casting

    Science.gov (United States)

    Zhou, J. X.; Shen, X.; Yin, Y. J.; Guo, Z.; Wang, H.

    2015-06-01

    In this paper, Gas-liquid two phase flow mathematic models of incompressible fluid were proposed to explore the feature of fluid under certain centrifugal force in vertical centrifugal casting (VCC). Modified projection-level-set method was introduced to solve the mathematic models. To validate the simulation results, two methods were used in this study. In the first method, the simulation result of basic VCC flow process was compared with its analytic solution. The relationship between the numerical solution and deterministic analytic solution was presented to verify the correctness of numerical algorithms. In the second method, systematic water simulation experiments were developed. In this initial experiment, special experimental vertical centrifugal device and casting shapes were designed to describe typical mold-filling processes in VCC. High speed camera system and data collection devices were used to capture flow shape during the mold-filling process. Moreover, fluid characteristic at different rotation speed (from 40rpm, 60rpmand 80rpm) was discussed to provide comparative resource for simulation results. As compared with the simulation results, the proposed mathematical models could be proven and the experimental design could help us advance the accuracy of simulation and further studies for VCC.

  9. GLOBAL EXISTENCE OF CLASSICAL SOLUTION FOR A VISCOUS LIQUID-GAS TWO-PHASE MODEL WITH MASS-DEPENDENT VISCOSITY AND VACUUM

    Institute of Scientific and Technical Information of China (English)

    Zhen WANG; Hui ZHANG

    2014-01-01

    In this work, we obtain the global existence and uniqueness of classical solu-tions to a viscous liquid-gas two-phase model with mass-dependent viscosity and vacuum in one dimension, where the initial vacuum is allowed. We get the upper and lower bounds of gas and liquid masses n and m by the continuity methods which we use to study the compressible Navier-Stokes equations.

  10. Absence of re-entrant phase transition of the antiferromagnetic Ising model on the simple cubic lattice: Monte Carlo study of the hard-sphere lattice gas

    OpenAIRE

    Yamagata, Atsushi

    1994-01-01

    We perform the Monte Carlo simulations of the hard-sphere lattice gas on the simple cubic lattice with nearest neighbour exclusion. The critical activity is estimated, $z_{\\rm c} = 1.0588 \\pm 0.0003$. Using a relation between the hard-sphere lattice gas and the antiferromagnetic Ising model in an external magnetic field, we conclude that there is no re-entrant phase transition of the latter on the simple cubic lattice.

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

    Science.gov (United States)

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

    2014-02-01

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

  12. Experimental determination of the static equivalent pressures of gas phase detonations in pipes and comparison with numerical models

    NARCIS (Netherlands)

    Schildberg, H.P.; Smeulers, J.P.M.; Pape, G.

    2013-01-01

    In order to determine the effective load of gas phase detonations on pipe walls ("static equivalent pressure"), comprehensive experiments have been conducted in 48.3×2.6 and 114.3×3.6 pipes (outer diameter [mm] x wall thickness [mm]), in which deflagrative explosions of stoichiometric C2H4/O2/N2-mix

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

    NARCIS (Netherlands)

    Parasu Veera, U.

    2003-01-01

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

  14. World Natural Gas Model

    Energy Technology Data Exchange (ETDEWEB)

    1994-12-01

    RAMSGAS, the Research and Development Analysis Modeling System World Natural Gas Model, was developed to support planning of unconventional gaseoues fuels research and development. The model is a scenario analysis tool that can simulate the penetration of unconventional gas into world markets for oil and gas. Given a set of parameter values, the model estimates the natural gas supply and demand for the world for the period from 1980 to 2030. RAMSGAS is based on a supply/demand framwork and also accounts for the non-renewable nature of gas resources. The model has three fundamental components: a demand module, a wellhead production cost module, and a supply/demand interface module. The demand for gas is a product of total demand for oil and gas in each of 9 demand regions and the gas share. Demand for oil and gas is forecast from the base year of 1980 through 2030 for each demand region, based on energy growth rates and price-induced conservation. For each of 11 conventional and 19 unconventional gas supply regions, wellhead production costs are calculated. To these are added transportation and distribution costs estimates associated with moving gas from the supply region to each of the demand regions and any economic rents. Based on a weighted average of these costs and the world price of oil, fuel shares for gas and oil are computed for each demand region. The gas demand is the gas fuel share multiplied by the total demand for oil plus gas. This demand is then met from the available supply regions in inverse proportion to the cost of gas from each region. The user has almost complete control over the cost estimates for each unconventional gas source in each year and thus can compare contributions from unconventional resources under different cost/price/demand scenarios.

  15. THE STOCHASTIC DISCRETE MODEL FOR SIMULATING GAS-SOLID TWO-PHASE FLOW%气固两相流模拟的随机离散模型

    Institute of Scientific and Technical Information of China (English)

    欧阳洁; 孙国刚; 李静海

    2003-01-01

    A stochastic discrete model is proposed for simulating the dynamic behaviors of gas-solid systems. In the model, the motions of solid phase are obtained by calcu-lating individual particle motions while gas flow is obtained by solving the Navier-Stokes equation including two-phase interaction. For the calculation of solid phase,the motion process of each particle is decomposed into the collision process and suspension process. Momentum conservation of collision mechanics controls the interaction between colliding particles, while the state of each suspended particle is fully dominated by the equation of force balance over that particle. Inaddition to gravity, drag force and pressure, other unclear factors are described as random force in the suspension process. As a result, the proposed model has given some nu-merical simulations of gas-solid systems, in which different random forces are used.It indicates that the stochastic discrete model can be used to simulate qualitatively the dynamic behaviors of gas-solid two-phase flow.

  16. Examination of the Coordination Sphere of AlIII in Trifluoromethyl-Heteroarylalkenolato Complex Ions by Gas-Phase IRMPD Spectroscopy and Computational Modelling

    NARCIS (Netherlands)

    Bruckmann, L.; Tyrra, W.; Mathur, S.; G. Berden,; Oomens, J.; Meijer, Ajhm; Schafer, M.

    2012-01-01

    A series of aluminium complex ions with trifluoromethyl-heteroarylalkenolato (TMHA) ligands are studied by gas-phase infrared multiphoton-dissociation (IRMPD) spectroscopy and computational modelling. The selected series of aluminium TMHA complex ions are promising species for the initial study of i

  17. Examination of the coordination sphere of AlIII in trifluoromethyl-heteroarylalkenolato complex ions by gas-phase IRMPD spectroscopy and computational modelling

    NARCIS (Netherlands)

    L. Brueckmann; W. Tyrra; S. Mathur; G. Berden; J. Oomens; A.J.H.M. Meijer; M. Schaefer

    2012-01-01

    A series of aluminium complex ions with trifluoromethyl-heteroarylalkenolato (TMHA) ligands are studied by gas-phase infrared multiphoton-dissociation (IRMPD) spectroscopy and computational modelling. The selected series of aluminium TMHA complex ions are promising species for the initial study of i

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

    DEFF Research Database (Denmark)

    Sørensen, Dan Nørtoft; Weschler, Charles J.

    2002-01-01

    This CFD modeling study examines the concentrations of two gaseous compounds that react in an indoor setting to produce a hypothetical product. The reactants are ozone and either d-limonene or alpha-terpinene (which reacts with ozone about 40 times faster than d-limonene). In addition to two...... different terpenes, the scenarios include two air exchange rates (0.5 and 2.0 h(-1)). The terpene is introduced as a floor source with an emission pattern similar to a floor-care product. These four scenarios have been set in a fairly large two-dimensional room (13.6 x 40.6 m) with a supply at the top...... of the left wall and an exhaust at the bottom of the right wall. The room has been deliberately scaled so that the Reynolds numbers for key flow regimes match those of a room in which the calculated flow field has been validated against measured data. It has been further assumed that ozone interacts with room...

  19. Cold Model Experiment of Gas-Liquid-Solid Three-Phase Fluidized Bed%气-液-固三相流化床冷态实验

    Institute of Scientific and Technical Information of China (English)

    张居兵; 李雅宁; 钱舒琳; 杨宏旻; 朴桂林

    2014-01-01

    以氮气为气相、蒸馏水为液相、铜粉为固相构建了的气-液-固三相流化床冷态实验装置,流化床反应器内径为50 mm、高为500 mm.采用Hilbert-Huang Transform分析了布风板上表面处压力脉动信号,考察了布风板压差和床内两固定测点间压差随气体流速的变化关系,使用降速法得到了气-液-固三相流化床的最小流化速度,并通过同步图像采集验证了该最小流化速度.结果表明:气体流速为14.85 mm/s时,固体颗粒之间碰撞剧烈,气、液、固三相混合均匀;随着气体流速的增加,两固定测点间压降呈现先降低,后增加,最后又降低的变化趋势;气-液-固三相流化床的最小流化速度约为17.4 mm/s.%A gas-liquid-solid three-phase fluidized bed with inner diameter of 50 mm and height of 500 mm is established by using nitrogen as gas phase, distilled water as liquid phase and copper powder as solid phase. Pressure fluctuation signals obtained in the region upon the gas distributor are analyzed by Hilbert-Huang Transform method. The effects of gas flow rate on gas distributor pressure drop and differential pressure between two fixed measure points are studied. Minimum fluidization velocity of the three-phase fluidized bed is obtained from cold model experiments and further confirmed by high speed photography. The results show that solid particles strike each other violently with the gas flow rate of 14. 85 mm/s. Gas phase,liquid phase and solid phase mixes well under such gas flow rate. With the increase in gas flow rate,differential pressure between two fixed measure points decreases at first,and then increases,and decreases at last. The minimum fluidization velocity of the three phase fluidized bed is determined as 17. 4 mm/s and finally is verified by high synchronous image acquisition.

  20. Kinetic modeling of mechanisms of industrially important organic reactions in gas and liquid phase

    Energy Technology Data Exchange (ETDEWEB)

    Vahteristo, K.

    2010-07-01

    -trans and skeletal isomerization. Minor side reaction were dimerization and fragmentation. Monomolecular and bimolecular reaction mechanisms for skeletal isomerization explained experimental results almost equally well. Pseudohomogeneous kinetic parameters of reactions 1 and 2 were estimated by usual least squares fitting. Concerning reactions 3 and 4 kinetic parameters were estimated by the leastsquares method, but also the possible cross-correlation and identifiability of parameters were determined using Markov chain Monte Carlo (MCMC) method. Finally using MCMC method, the estimation of model parameters and predictions were performed according to the Bayesian paradigm. According to the fitting results suggested reaction mechanisms explained experimental results rather well. When the possible cross-correlation and identifiability of parameters (Reactions 3 and 4) were determined using MCMC method, the parameters identified well, and no pathological cross-correlation could be seen between any parameter pair. (orig.)

  1. Prediction of gas-phase thermodynamic properties for polychlorinated naphthalenes using G3X model chemistry and density functional theory.

    Science.gov (United States)

    Wang, Liming; Lv, Guowen

    2010-01-01

    The standard gas-phase enthalpies of formation of polychlorinated naphthalenes (PCNs) have been predicted using G3X model chemistry, density functional theory (DFT), and second-order Muller-Plesset (MP2) theory. Two isodesmic reactions are used for better prediction of formation enthalpies. The first (IR1) employs chlorobenzene as a reference species and the second (IR2) employs polychlorinated benzenes as reference species. Among congeners, PCNs with simultaneous Cl-substitutions at positions 1 and 8 or 4 and 5 are the least stable, where the strong repulsion between Cl-atoms leads to non-planar structures for a few PCNs. The potential energy curves for ring-wagging motions in 1,8- or 4,5-PCNs are also extremely flat in the vicinity of equilibrium conformations, leading to extremely low harmonic frequencies for the ring-wagging modes. The contributions of these ring-wagging modes to entropy, heat capacity, and thermal corrections have been calculated using the numerically evaluated energy levels. The PCN isomer patterns are discussed based on the calculated Gibbs free energies.

  2. Air quality modelling over the Eastern Mediterranean using the WRF/Chem model: Comparison of gas-phase chemistry and aerosol mechanisms

    Science.gov (United States)

    Georgiou, George K.; Christoudias, Theodoros; Proestos, Yiannis; Kushta, Jonilda; Hadjinicolaou, Panos; Lelieveld, Jos

    2017-04-01

    A comprehensive analysis of the performance of three coupled gas-phase chemistry and aerosol mechanisms included in the WRF/Chem model has been performed over the Eastern Mediterranean focusing on Cyprus during the CYPHEX campaign in 2014, using high temporal and spatial resolution. The model performance was evaluated by comparing calculations to measurements of gas phase species (O3, CO, NOx, SO2) and aerosols (PM10, PM2.5) from 13 ground stations. Initial results indicate that the calculated day-to-day and diurnal variations of the aforementioned species show good agreement with observations. The model was set up with three nested grids, downscaling to 4km over Cyprus. The meteorological boundary conditions were updated every 3 hours throughout the simulation using the Global Forecast System (GFS), while chemical boundary conditions were updated every 6 hours using the MOZART global chemical transport model. Biogenic emissions were calculated online by the the Model of Emissions of Gases and Aerosols from Nature version 2.1 (MEGAN2.1). Anthropogenic emissions were based on the EDGAR HTAP v2 global emission inventory, provided on a horizontal grid resolution of 0.1o × 0.1o. Three simulations were performed employing different chemistry and aerosol mechanisms; i) RADM2 chemical mechanism and MADE/SORGAM aerosols, ii) CBMZ chemical mechanism and MOSAIC aerosols, iii) MOZART chemical mechanism and MOSAIC aerosols. Results show that the WRF/Chem model satisfactorily estimates the trace gases relative concentrations at the background sites but not at the urban and traffic sites, while some differences appear between the simulated concentrations by the three mechanisms. The resulting discrepancies between the model outcome and measurements, especially at the urban and traffic sites, suggest that a higher resolution anthropogenic emission inventory might help improve fine resolution, regional air quality modelling. Differences in the simulated concentrations by the

  3. Stabilized enzymes in continuous gas phase reactions

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Fangxiao; LeJeune, K.; Yang, Zhen [Univ. of Pittsburgh, PA (United States)] [and others

    1995-12-01

    We are assessing the utility of enzymes to catalyze reactions in a continuous gas phase reactor. First, alcohol dehydrogenase has been used to oxidize an unsaturated alcohol, 3-methyl-2-buten-1-ol (UOL), to the corresponding unsaturated aldehyde, 3-methyl-2-butenal (UAL). Cofactor NAD{sup +} was regenerated by concomitant acetone reduction to isopropyl alcohol. Second, organophosphorus hydrolase (OPH) has been used to hydrolyze pesticide vapors. In order to control enzyme hydration level, enzyme water adsorption isotherms at different temperature have been studied. Huttig`s isotherm model has been found suitable to describe adsorption behavior. The influence of enzyme hydration level, enzyme loading on glass beads, reaction temperature and flow rate on enzymatic reaction rate and biocatalyst stability were investigated. Reaction kinetics were studied and a kinetic model was proposed. We will also report our attempts to further stabilize enzymes for use in gas reactions by incorporating them into polymer matrices.

  4. Three-phase flow of submarine gas hydrate pipe transport

    Institute of Scientific and Technical Information of China (English)

    李立; 徐海良; 杨放琼

    2015-01-01

    In the hydraulic transporting process of cutter-suction mining natural gas hydrate, when the temperature−pressure equilibrium of gas hydrate is broken, gas hydrates dissociate into gas. As a result, solid−liquid two-phase flow (hydrate and water) transforms into gas−solid−liquid three-phase flow (methane, hydrate and water) inside the pipeline. The Euler model and CFD-PBM model were used to simulate gas−solid−liquid three-phase flow. Numerical simulation results show that the gas and solid phase gradually accumulate to the center of the pipe. Flow velocity decreases from center to boundary of the pipe along the radial direction. Comparison of numerical simulation results of two models reveals that the flow state simulated by CFD-PBM model is more uniform than that simulated by Euler model, and the main behavior of the bubble is small bubbles coalescence to large one. Comparison of numerical simulation and experimental investigation shows that the values of flow velocity and gas fraction in CFD-PBM model agree with experimental data better than those in Euler model. The proposed PBM model provides a more accurate and effective way to estimate three-phase flow state of transporting gas hydrate within the submarine pipeline.

  5. Modeling and simulation of a pseudo-two-phase gas-liquid column reactor for thermal hydrocracking of petroleum heavy fractions

    Directory of Open Access Journals (Sweden)

    E.M. Matos

    2002-07-01

    Full Text Available This work presents a model to predict the behavior of velocity, gas holdup and local concentration fields in a pseudo-two-phase gas-liquid column reactor applied for thermal hydrocracking of petroleum heavy fractions. The model is based on the momentum and mass balances for the system, using an Eulerian-Eulerian approach. Using the k-epsilon model,fluid dynamics accounts for both laminar and turbulent flows, with discrete small bubbles (hydrogen flowing in a continuous pseudohomogeneous liquid phase (oil and catalyst particles. The petroleum is assumed to be a mixture of pseudocomponents, grouped by similar chemical structural properties, and the thermal hydrocracking is taken into account using a kinetic network based on these pseudocomponents.

  6. Local Liquid Side Mass Transfer Model in Gas-Liquid-Solid Three-Phase Flow Airlift Loop Reactor for Newtonian and Non-Newtonian Fluids

    Institute of Scientific and Technical Information of China (English)

    闻建平; 贾晓强; 毛国柱

    2004-01-01

    A small scale isotropic mass transfer model was developed for the local liquid side mass transfer coefficients in gas-liquid-solid three-phase flow airlift loop reactor for Newtonian and non-Newtonian fluids. It is based on Higbie's penetration theory and Kolmogoroff's theory of isotropic turbulence with kl=3√2D∈11/3/π(η1-1/3-λf-1/3)where e1 is local rate of energy dissipation, Af is the local microscale, r/l is the local Kolmogoroff scale and D is the diffusion coefficient. The capability of the proposed model is discussed in the light of experimental data obtained from 12 L gas-liquid-solid three-phase flow airlift loop reactor using Newtonian and non-Newtonian fluids. Good agreement with the experimental data was obtained over a wide range of conditions suggesting a general applicability of the proposed model.

  7. A New Model for Predicting Dynamic Surge Pressure in Gas and Drilling Mud Two-Phase Flow during Tripping Operations

    Directory of Open Access Journals (Sweden)

    Xiangwei Kong

    2014-01-01

    Full Text Available Investigation of surge pressure is of great significance to the circulation loss problem caused by unsteady operations in management pressure drilling (MPD operations. With full consideration of the important factors such as wave velocity, gas influx rate, pressure, temperature, and well depth, a new surge pressure model has been proposed based on the mass conservation equations and the momentum conservation equations during MPD operations. The finite-difference method, the Newton-Raphson iterative method, and the fourth-order explicit Runge-Kutta method (R-K4 are adopted to solve the model. Calculation results indicate that the surge pressure has different values with respect to different drill pipe tripping speeds and well parameters. In general, the surge pressure tends to increase with the increases of drill pipe operating speed and with the decrease of gas influx rate and wellbore diameter. When the gas influx occurs, the surge pressure is weakened obviously. The surge pressure can cause a significant lag time if the gas influx occurs at bottomhole, and it is mainly affected by pressure wave velocity. The maximum surge pressure may occur before drill pipe reaches bottomhole, and the surge pressure is mainly affected by drill pipe operating speed and gas influx rate.

  8. Modeling the heat and mass transfer in the pores of the thermal protection carbon-carbon frame during the gas-phase deposition of silicon carbide

    Directory of Open Access Journals (Sweden)

    Reznik Sergey V.

    2017-01-01

    Full Text Available This paper is dedicated to the numerical simulation of the gas-phase deposition into the porous carbon-carbon frame for the gradient thermal protection of reentry vehicles. The paper presents the specifics of creating the representative volume elements of the porous carbon-carbon frames based on the microstructure data from the computed tomography scanner, electronic scanning microscope and porosimetry results. The finite-element models of the representative volume elements are created in order to obtain the net independent solution, including the special finite elements at the phase interfaces. The finite-element and finite-volume method was used for calculation, implemented in MSC.Digimat and ANSYS software packages. The effect of the reagent parameters on the gas-phase deposition process, uniformity and rate of silicon carbide deposition was simulated parametrically, and the results are presented.

  9. Comparison of GERG-2008 and simpler EoS models in calculation of phase equilibrium and physical properties of natural gas related systems

    DEFF Research Database (Denmark)

    Varzandeh, Farhad; Stenby, Erling Halfdan; Yan, Wei

    2017-01-01

    Accurate description of thermodynamic properties of natural gas systems is of great significance in the oil and gas industry. For this application, non-cubic equations of state (EoSs) are advantageous due to their better density and compressibility description. Among the non-cubic models, GERG-2008......S is another model that despite its empirical nature, provides accurate density description even around the critical point. It is much simpler than GERG-2008 and easier to handle and generalize to reservoir oil fluids. This study presents a comprehensive comparison between GERG-2008 and other cubic (SRK and PR......) and noncubic EoSs (Soave-BWR and PC-SAFT) with a focus on Soave-BWR in description of pure components density and compressibility in a wide temperature and pressure range, calculation of binary Vapor- Liquid-Equilibria (VLE) and density, prediction of multicomponent phase envelopes and gas compressibility...

  10. Discrete Group Gas-Solid Two-Phase Flow Model and Its Simulation in the Large Caliber High Speed Davis Gun

    Institute of Scientific and Technical Information of China (English)

    Shuyuan Jiang∗and Hao Wang

    2016-01-01

    Aiming at the characteristics of the long tubular powder, a one⁃dimensional discrete group gas⁃solid two-phase flow model was established for the large caliber high speed Davis gun with a tubular modular charge. In this model, the tubular modules were described by the Lagrangian system without being assumed as pseudo⁃fluid, whereas the gas field is described by Eulerian system. The new model was used to simulate a 480 mm Davis gun. The simulation results were compared with test results, and the model was verified to be feasibility. This study provides a new method to research the interior ballistic performance of Davis guns.

  11. Loitering Phase in Brane Gas Cosmology

    CERN Document Server

    Brandenberger, R H; Kimberly, D M; Brandenberger, Robert; Easson, Damien A.; Kimberly, Dagny

    2002-01-01

    Brane Gas Cosmology (BGC) is an approach to M-theory cosmology in which the initial state of the Universe is taken to be small, dense and hot, with all fundamental degrees of freedom near thermal equilibrium. Such a starting point is in close analogy with the Standard Big Bang (SBB) model. The topology of the Universe is assumed to be toroidal in all nine spatial dimensions and is filled with a gas of p-branes. The dynamics of winding modes allow, at most, three spatial dimensions to become large, thus explaining the origin of our macroscopic 3+1-dimensional Universe. Here we conduct a detailed analysis of the loitering phase of BGC. We do so by including into the equations of motion that describe the dilaton gravity background some new equations which determine the annihilation of string winding modes into string loops. Specific solutions are found within the model that exhibit loitering, i.e. the Universe experiences a short phase of slow contraction during which the Hubble radius grows larger than the phys...

  12. Liquid-Gas Phase Transition in Nuclear Equation of State

    CERN Document Server

    Lee, S J

    1997-01-01

    A canonical ensemble model is used to describe a caloric curve of nuclear liquid-gas phase transition. Allowing a discontinuity in the freeze out density from one spinodal density to another for a given initial temperature, the nuclear liquid-gas phase transition can be described as first order. Averaging over various freeze out densities of all the possible initial temperatures for a given total reaction energy, the first order characteristics of liquid-gas phase transition is smeared out to a smooth transition. Two experiments, one at low beam energy and one at high beam energy show different caloric behaviors and are discussed.

  13. Deepwater gas kick simulation with consideration of the gas hydrate phase tran-sition

    Institute of Scientific and Technical Information of China (English)

    王志远; 孙宝江

    2014-01-01

    The hydrate phase transition presents new problems and challenges for the deepwater well control in the drilling processes. A simulation model is built for deepwater gas kicks with consideration of the hydrate phase transition. The model is based on the multiphase flow governing equations and the hydrate phase transition calculation equations. The influence of the hydrate phase tran-sition on the gas kick hydraulics is investigated through numerical simulations. It is shown that the diameter of the gas bubbles can significantly influence the hydrate phase transition effect. The influence of the hydrate phase transition on the gas kick hydraulics in-creases with the decrease of the average gas bubble diameter. The hydrate phase transition adds a“hidden”nature for the well kick in deepwater and hinders the early detection of the gas kick. The influence of the hydrate phase transition on the gas kick hydraulics is also studied in the case when the hydrate inhibitor is added to the drilling fluid.

  14. A parameter analysis of a two-phase flow model for supersaturated total dissolved gas downstream spillways

    Institute of Scientific and Technical Information of China (English)

    杨慧霞; 李然; 梁瑞峰; 魏娟; 张沁

    2016-01-01

    A high concentration of the total dissolved gas (TDG) in a flow downstream high dams may cause the gas bubble disease in fishes. To better understand the spatial distribution of a supersaturated TDG, a numerical simulation approach for determining the TDG concentration is shown to be effective and convenient; however, the determination of the model parameters relies to a great extent on the observed field data, which are scarce but are very sensitive to the accuracy of the simulation. In this regard, determining the source parameter in the TDG transport equation is the primary concern of this paper. Observed field data from six different spillways in China are used to calibrate the source parameter. A relationship between the source parameter and the hydrodynamic characteristics is established. The inclusion of this relationship in the predictive relationship will enable an accurate and rapid estimation of the source parameter and may help in developing mitigation measures for the TDG supersaturation downstream the spillways.

  15. 2D and 3D imaging of the gas phase close to an operating model catalyst by planar laser induced fluorescence.

    Science.gov (United States)

    Blomberg, Sara; Zhou, Jianfeng; Gustafson, Johan; Zetterberg, Johan; Lundgren, Edvin

    2016-11-16

    In recent years, efforts have been made in catalysis related surface science studies to explore the possibilities to perform experiments at conditions closer to those of a technical catalyst, in particular at increased pressures. Techniques such as high pressure scanning tunneling/atomic force microscopy (HPSTM/AFM), near ambient pressure x-ray photoemission spectroscopy (NAPXPS), surface x-ray diffraction (SXRD) and polarization-modulation infrared reflection absorption spectroscopy (PM-IRAS) at semi-realistic conditions have been used to study the surface structure of model catalysts under reaction conditions, combined with simultaneous mass spectrometry (MS). These studies have provided an increased understanding of the surface dynamics and the structure of the active phase of surfaces and nano particles as a reaction occurs, providing novel information on the structure/activity relationship. However, the surface structure detected during the reaction is sensitive to the composition of the gas phase close to the catalyst surface. Therefore, the catalytic activity of the sample itself will act as a gas-source or gas-sink, and will affect the surface structure, which in turn may complicate the assignment of the active phase. For this reason, we have applied planar laser induced fluorescence (PLIF) to the gas phase in the vicinity of an active model catalysts. Our measurements demonstrate that the gas composition differs significantly close to the catalyst and at the position of the MS, which indeed should have a profound effect on the surface structure. However, PLIF applied to catalytic reactions presents several beneficial properties in addition to investigate the effect of the catalyst on the effective gas composition close to the model catalyst. The high spatial and temporal resolution of PLIF provides a unique tool to visualize the on-set of catalytic reactions and to compare different model catalysts in the same reactive environment. The technique can be

  16. 2D and 3D imaging of the gas phase close to an operating model catalyst by planar laser induced fluorescence

    Science.gov (United States)

    Blomberg, Sara; Zhou, Jianfeng; Gustafson, Johan; Zetterberg, Johan; Lundgren, Edvin

    2016-11-01

    In recent years, efforts have been made in catalysis related surface science studies to explore the possibilities to perform experiments at conditions closer to those of a technical catalyst, in particular at increased pressures. Techniques such as high pressure scanning tunneling/atomic force microscopy (HPSTM/AFM), near ambient pressure x-ray photoemission spectroscopy (NAPXPS), surface x-ray diffraction (SXRD) and polarization-modulation infrared reflection absorption spectroscopy (PM-IRAS) at semi-realistic conditions have been used to study the surface structure of model catalysts under reaction conditions, combined with simultaneous mass spectrometry (MS). These studies have provided an increased understanding of the surface dynamics and the structure of the active phase of surfaces and nano particles as a reaction occurs, providing novel information on the structure/activity relationship. However, the surface structure detected during the reaction is sensitive to the composition of the gas phase close to the catalyst surface. Therefore, the catalytic activity of the sample itself will act as a gas-source or gas-sink, and will affect the surface structure, which in turn may complicate the assignment of the active phase. For this reason, we have applied planar laser induced fluorescence (PLIF) to the gas phase in the vicinity of an active model catalysts. Our measurements demonstrate that the gas composition differs significantly close to the catalyst and at the position of the MS, which indeed should have a profound effect on the surface structure. However, PLIF applied to catalytic reactions presents several beneficial properties in addition to investigate the effect of the catalyst on the effective gas composition close to the model catalyst. The high spatial and temporal resolution of PLIF provides a unique tool to visualize the on-set of catalytic reactions and to compare different model catalysts in the same reactive environment. The technique can be

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

    Directory of Open Access Journals (Sweden)

    Kenji Yamamoto

    2011-03-01

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

  18. Modeling phase equilibria for acid gas mixtures using the CPA equation of state. Part II: Binary mixtures with CO2

    DEFF Research Database (Denmark)

    Tsivintzelis, Ioannis; Kontogeorgis, Georgios; Michelsen, Michael Locht

    2011-01-01

    In Part I of this series of articles, the study of H2S mixtures has been presented with CPA. In this study the phase behavior of CO2 containing mixtures is modeled. Binary mixtures with water, alcohols, glycols and hydrocarbons are investigated. Both phase equilibria (vapor–liquid and liquid......, alcohols and glycols) are considered, the importance of cross-association is investigated. The cross-association is accounted for either via combining rules or using a cross-solvation energy obtained from experimental spectroscopic or calorimetric data or from ab initio calculations. In both cases two...

  19. Application of two-phase flow modeling as a basis for scheduling corrosion maintenance activities in wet sour gas pipelines

    Energy Technology Data Exchange (ETDEWEB)

    Richardson, D. [NeoCorr Engineering Ltd., Calgary, Alberta (Canada); Bich, N.N. [Shell Canada Ltd., Calgary, Alberta (Canada)

    1997-08-01

    Pipeline failures attributed to internal corrosion in the oil and gas producing industry have not been decreasing despite the many corrosion mitigation, monitoring and inspection programs implemented. This paper describes how preliminary investigations for evaluating the susceptibility of internal corrosion for wet sour gas pipelines have been based on integrating the latest knowledge in fluid flow and sour gas corrosion mechanisms. It is anticipated future efforts to correlate the onset of slug flow regime with historical corrosion and inspection data may lead to development of an improved criteria for predicting the onset of corrosive water traps and for triggering appropriate maintenance activities. This paper provides details of two corrosion failure Case Studies where application of flow modeling has improved the understanding of the operating hazards that contributed to the formation of a corrosive environment leading to high-rate initiation and growth of localized pitting corrosion. Preliminary analysis indicates slug flow pattern, and long water residence time of water within stagnant traps increases the likelihood of pitting corrosion.

  20. Modeling Phase Equilibria for Acid Gas Mixtures Using the CPA Equation of State. I. Mixtures with H2S

    DEFF Research Database (Denmark)

    Tsivintzelis, Ioannis; Kontogeorgis, Georgios; Michelsen, Michael Locht

    2010-01-01

    The Cubic-Plus-Association (CPA) equation of state is applied to a large variety of mixtures containing H2S, which are of interest in the oil and gas industry. Binary H2S mixtures with alkanes, CO2, water, methanol, and glycols are first considered. The interactions of H2S with polar compounds...... (water, methanol, and glycols) are modeled assuming presence or not of cross-association interactions. Such interactions are accounted for using either a combining rule or a cross-solvation energy obtained from spectroscopic data. Using the parameters obtained from the binary systems, one ternary...

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

    NARCIS (Netherlands)

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

    2009-01-01

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

  2. Validation of a model of gas and dense phase CO jet releases for carbon capture and storage application

    OpenAIRE

    Wareing, CJ; Fairweather, M; Woolley, RM; Falle, SAEG

    2014-01-01

    Carbon capture and storage (CCS) presents a short-term option for significantly reducing the amount of carbon dioxide (CO) released into the atmosphere and mitigating the effects of climate change. To this end, National Grid initiated a programme of research known as the COOLTRANS research programme. Part of this work involves the development of a mathematical model for predicting the near-field dispersion of CO following the puncture or rupture of a high pressure dense phase pipeline typical...

  3. Theoretical modeling of a gas clearance phase regulation mechanism for a pneumatically-driven split-Stirling-cycle cryocooler

    Science.gov (United States)

    Zhang, Cun-quan; Zhong, Cheng

    2015-03-01

    The concept of a new type of pneumatically-driven split-Stirling-cycle cryocooler with clearance-phase-adjustor is proposed. In this implementation, the gap between the phase-adjusting part and the cylinder of the spring chamber is used, instead of dry friction acting on the pneumatically-driven rod to control motion damping of the displacer and to adjust the phase difference between the compression piston and displacer. It has the advantages of easy damping adjustment, low cost, and simplified manufacturing and assembly. A theoretical model has been established to simulate its dynamic performance. The linear compressor is modeled under adiabatic conditions, and the displacement of the compression piston is experimentally rectified. The working characteristics of the compressor motor and the principal losses of cooling, including regenerator inefficiency loss, solid conduction loss, shuttle loss, pump loss and radiation loss, are taken into account. The displacer motion was modeled as a single-degree-of-freedom (SDOF) forced system. A set of governing equations can be solved numerically to simulate the cooler's performance. The simulation is useful for understanding the physical processes occurring in the cooler and for predicting the cooler's performance.

  4. Phase transitions in a gas of anyons

    CERN Document Server

    MacKenzie, R; Paranjape, M B; Richer, J

    2010-01-01

    We continue our numerical Monte Carlo simulation of a gas of closed loops on a 3 dimensional lattice, however now in the presence of a topological term added to the action corresponding to the total linking number between the loops. We compute the linking number using certain notions from knot theory. Adding the topological term converts the particles into anyons. Using the correspondence that the model is an effective theory that describes the 2+1-dimensional Abelian Higgs model in the asymptotic strong coupling regime, the topological linking number simply corresponds to the addition to the action of the Chern-Simons term. We find the following new results. The system continues to exhibit a phase transition as a function of the anyon mass as it becomes small \\cite{mnp}, although the phases do not change the manifestation of the symmetry. The Chern-Simons term has no effect on the Wilson loop, but it does affect the {\\rm '}t Hooft loop. For a given configuration it adds the linking number of the 't Hooft loo...

  5. CFD studies on the phenomena around counter-current flow limitations of gas/liquid two-phase flow in a model of a PWR hot leg

    Energy Technology Data Exchange (ETDEWEB)

    Deendarlianto, E-mail: deendarlianto@ugm.ac.id [Helmholtz-Zentrum Dresden-Rossendorf e.V., Institute of Safety Research, P.O. Box 510 119, D-01314 Dresden (Germany); Department of Mechanical and Industrial Engineering, Faculty of Engineering, Gadjah Mada University, Jalan Grafika No. 2, Yogyakarta 55281 (Indonesia); Hoehne, Thomas; Lucas, Dirk; Vallee, Christophe [Helmholtz-Zentrum Dresden-Rossendorf e.V., Institute of Safety Research, P.O. Box 510 119, D-01314 Dresden (Germany); Zabala, Gustavo Adolfo Montoya [Department of Chemical Engineering, Simon Bolivar University, Valle of Sartenejas, Caracas 1080 (Venezuela, Bolivarian Republic of)

    2011-12-15

    Highlights: Black-Right-Pointing-Pointer We modelled CCFL in a PWR hot leg using Algebraic Interfacial Area Density model. Black-Right-Pointing-Pointer The model is able to distinguish the local flow morphologies. Black-Right-Pointing-Pointer Test fluids are air-water and steam-water. Black-Right-Pointing-Pointer Calculated CCFL and water level are in good agreement with experimental data. - Abstract: In order to improve the understanding of counter-current two-phase flow and to validate new physical models, CFD simulations of a 1/3rd scale model of the hot leg of a German Konvoi pressurized water reactor (PWR) with rectangular cross section were performed. Selected counter-current flow limitation (CCFL) experiments conducted at Helmholtz-Zentrum Dresden-Rossendorf (HZDR) were calculated with ANSYS CFX using the multi-fluid Euler-Euler modelling approach. The transient calculations were carried out using a gas/liquid inhomogeneous multiphase flow model coupled with a shear stress transport (SST) turbulence model. In the simulation, the drag law was approached by a newly developed correlation of the drag coefficient in the Algebraic Interfacial Area Density (AIAD) model. The model can distinguish the bubbles, droplets and the free surface using the local liquid phase volume fraction value. A comparison with the high-speed video observations shows a good qualitative agreement. The results indicate also a quantitative agreement between calculations and experimental data for the CCFL characteristics and the water level inside the hot leg channel.

  6. Determination of acrylamide formed in asparagine/D-glucose maillard model systems by using gas chromatography with headspace solid-phase microextraction.

    Science.gov (United States)

    El-Ghorab, Ahmed H; Fujioka, Kazutoshi; Shibamoto, Takayuki

    2006-01-01

    A gas chromatographic method, along with a headspace solid-phase microextraction (HS-SPME), was developed for the determination of acrylamide formed in Maillard reaction model systems. The developed method was validated by liquid chromatography/mass spectrometry. A headspace sample was collected from an aqueous acrylamide solution (100 microg/mL) by SPME and directly injected into a gas chromatograph equipped with a nitrogen-phosphorus detector. The recovery of acrylamide from an aqueous solution was satisfactory, i.e, >93% under the conditions used. Acrylamide formed in an asparagine/D-glucose (molar ratio, 1/2) Maillard reaction model system heated at 150 and 170 degrees C for 20 min was collected and analyzed by the newly developed method using gas chromatography with nitrogen-phosphorus detection and HS-SPME. The amounts of acrylamide were 318 +/- 33 microg/g asparagine from a sample heated at 150 degrees C and 3329 +/- 176 microg/g asparagine from a sample heated at 170 degrees C. Addition of cysteamine or glutathione to the above model system reduced acrylamide formation. Acrylamide formation was not observed when cysteamine or glutathione was added to asparagine in the above model systems to obtain equimolar concentrations of both compounds. This newly developed method is simple and sensitive, and requires no solvent extraction.

  7. Gas flow headspace liquid phase microextraction.

    Science.gov (United States)

    Yang, Cui; Qiu, Jinxue; Ren, Chunyan; Piao, Xiangfan; Li, Xifeng; Wu, Xue; Li, Donghao

    2009-11-06

    There is a trend towards the use of enrichment techniques such as microextraction in the analysis of trace chemicals. Based on the theory of ideal gases, theory of gas chromatography and the original headspace liquid phase microextraction (HS-LPME) technique, a simple gas flow headspace liquid phase microextraction (GF-HS-LPME) technique has been developed, where the extracting gas phase volume is increased using a gas flow. The system is an open system, where an inert gas containing the target compounds flows continuously through a special gas outlet channel (D=1.8mm), and the target compounds are trapped on a solvent microdrop (2.4 microL) hanging on the microsyringe tip, as a result, a high enrichment factor is obtained. The parameters affecting the enrichment factor, such as the gas flow rate, the position of the microdrop, the diameter of the gas outlet channel, the temperatures of the extracting solvent and of the sample, and the extraction time, were systematically optimized for four types of polycyclic aromatic hydrocarbons. The results were compared with results obtained from HS-LPME. Under the optimized conditions (where the extraction time and the volume of the extracting sample vial were fixed at 20min and 10mL, respectively), detection limits (S/N=3) were approximately a factor of 4 lower than those for the original HS-LPME technique. The method was validated by comparison of the GF-HS-LPME and HS-LPME techniques using data for PAHs from environmental sediment samples.

  8. In Silico Modeling of Hundred Thousand Experiments for Effective Selection of Ionic Liquid Phase Combinations in Comprehensive Two-Dimensional Gas Chromatography.

    Science.gov (United States)

    Nolvachai, Yada; Kulsing, Chadin; Marriott, Philip J

    2016-02-16

    The selection of the best column sets is one of the most tedious processes in comprehensive two-dimensional gas chromatography (GC × GC) where a multitude of choices of column sets could be employed for an individual sample analysis. We demonstrate analyte/stationary phase dependent selection approaches based on the linear solvation energy relationship (LSER), which is a reliable concept for the study of interaction mechanisms and retention prediction with a large database pool of columns and compounds. Good correlations between our predicted results, with experimental results reported in the literature, were obtained. The developed approaches were applied to the simulation of 157 920 individual experiments in GC × GC, focusing on the application of 30 nonionic liquid and 111 ionic liquid (IL) stationary phases for separation of some example sets of model compounds present in practical samples. The best column sets for each sample separation could then be extracted according to maximizing orthogonality, which estimates the quality of separation.

  9. Oscillatory burning of solid propellants including gas phase time lag.

    Science.gov (United States)

    T'Ien, J. S.

    1972-01-01

    An analysis has been performed for oscillatory burning of solid propellants including gas phase time lag. The gaseous flame is assumed to be premixed and laminar with a one-step overall chemical reaction. The propellant is assumed to decompose according to the Arrenhius Law, with no condensed phase reaction. With this model, strong gas phase resonance has been found in certain cases at the characteristic gas-phase frequencies, but the peaking of the acoustic admittance is in the direction favoring the damping of pressure waves. At still higher frequencies, moderate wave-amplifying ability was found. The limit of low frequency response obtained previously by Denison and Baum was recovered, and the limitations of the quasi-steady theory were investigated.

  10. Oscillatory burning of solid propellants including gas phase time lag.

    Science.gov (United States)

    T'Ien, J. S.

    1972-01-01

    An analysis has been performed for oscillatory burning of solid propellants including gas phase time lag. The gaseous flame is assumed to be premixed and laminar with a one-step overall chemical reaction. The propellant is assumed to decompose according to the Arrenhius Law, with no condensed phase reaction. With this model, strong gas phase resonance has been found in certain cases at the characteristic gas-phase frequencies, but the peaking of the acoustic admittance is in the direction favoring the damping of pressure waves. At still higher frequencies, moderate wave-amplifying ability was found. The limit of low frequency response obtained previously by Denison and Baum was recovered, and the limitations of the quasi-steady theory were investigated.

  11. Flourescence from Gas-Phase Biomolecular Ions

    DEFF Research Database (Denmark)

    2013-01-01

    difficulties, of fluorescence spectroscopy compared to absorption spectroscopy are discussed. Extensive work has been done on the isolated dyes in characterising them with respect to their dispersed fluorescence spectra, excited-state lifetimes, and gas-phase Stokes shifts. After a brief introduction, results...

  12. Continuous-Flow Gas-Phase Bioreactors

    Science.gov (United States)

    Wise, Donald L.; Trantolo, Debra J.

    1994-01-01

    Continuous-flow gas-phase bioreactors proposed for biochemical, food-processing, and related industries. Reactor contains one or more selected enzymes dehydrated or otherwise immobilized on solid carrier. Selected reactant gases fed into reactor, wherein chemical reactions catalyzed by enzyme(s) yield product biochemicals. Concept based on discovery that enzymes not necessarily placed in traditional aqueous environments to function as biocatalysts.

  13. Thermal stability of gas phase magnesium nanoparticles

    NARCIS (Netherlands)

    Krishnan, Gopi; Kooi, Bart J.; Palasantzas, George; Pivak, Yevheniy; Dam, Bernard

    2010-01-01

    In this work we present a unique transmission electron microscopy study of the thermal stability of gas phase synthesized Mg nanoparticles, which have attracted strong interest as high capacity hydrogen storage materials. Indeed, Mg nanoparticles with a MgO shell (similar to 3 nm thick) annealed at

  14. Thermal stability of gas phase magnesium nanoparticles

    NARCIS (Netherlands)

    Krishnan, G.; Kooi, B.J.; Palasantzas, G.; Pivak, Y.; Dam, B.

    2010-01-01

    In this work we present a unique transmission electron microscopy study of the thermal stability of gas phase synthesized Mg nanoparticles, which have attracted strong interest as high capacity hydrogen storage materials. Indeed, Mg nanoparticles with a MgO shell ( ∼ 3 nm thick) annealed at 300 °C

  15. Thermal stability of gas phase magnesium nanoparticles

    NARCIS (Netherlands)

    Krishnan, G.; Kooi, B.J.; Palasantzas, G.; Pivak, Y.; Dam, B.

    2010-01-01

    In this work we present a unique transmission electron microscopy study of the thermal stability of gas phase synthesized Mg nanoparticles, which have attracted strong interest as high capacity hydrogen storage materials. Indeed, Mg nanoparticles with a MgO shell ( ∼ 3 nm thick) annealed at 300 °C s

  16. Gas-Phase Infrared; JCAMP Format

    Science.gov (United States)

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

  17. Phase interaction in the metal-oxide melts-gas system the modeling of structure, properties and processes

    CERN Document Server

    Boronenkov, V; Leontiev, L

    2012-01-01

    This monograph describes mathematical models that enable prediction of phase compositions for various technological processes, as developed on the base of a complex physico-chemical analysis of reaction. It studies thermodynamics and kinetics of specific stages of complex pyrometallurgical processes involving boron, carbon, sulfur, tungsten, phosphorus, and many more, as well as their exposure to all sorts of factors. First and foremost, this enables to optimize processes and technologies at the stage of design, while traditional empirical means of development of new technologies are basically incapable of providing an optimal solution. Simulation results of metals and alloys production, welding and coating technologies allow obtaining materials with pre-given composition, structure and properties in a cost-saving and conscious manner. Moreover, a so-called "inverse problem", i.e., selecting source materials which would ensure the required results, cannot be solved by any other means.

  18. Examination of the coordination sphere of Al(III) in trifluoromethyl-heteroarylalkenolato complex ions by gas-phase IRMPD spectroscopy and computational modelling.

    Science.gov (United States)

    Brückmann, Lisa; Tyrra, Wieland; Mathur, Sanjay; Berden, Giel; Oomens, Jos; Meijer, Anthony J H M; Schäfer, Mathias

    2012-06-01

    A series of aluminium complex ions with trifluoromethyl-heteroarylalkenolato (TMHA) ligands are studied by gas-phase infrared multiphoton-dissociation (IRMPD) spectroscopy and computational modelling. The selected series of aluminium TMHA complex ions are promising species for the initial study of intrinsic binding characteristics of Al(III) cations in the gas phase as corresponding molecular ions. They are readily available for examination by (+) and (-) electrospray ionization mass spectrometry (ESI-MS) by spraying of [Al(3+)⋅(L(-))(3)] solutions. The complex ions under investigation contain trivalent Al(3+) cations with two chelating anionic enolate ligands, [Al(3+)⋅(L(-))(2)](+), providing insights in the nature of the heteroatom-Al bonds. Additionally, the structure of a deprotonated benzimidazole ligand, L(-,) and an anionic complex ion of Al(III) with two doubly deprotonated benzimidazole ligands, [Al(3+)⋅(L(2-))(2)](-), are examined by (-)ESI-IRMPD spectroscopy. Experimental and computational results are highly consistent and allow a reliable identification of the ion structures. In all complex ions examined the planar TMHA ligands are oriented perpendicular to each other around the metal ion, leading to a tetrahedral coordination sphere in which aluminium interacts with the enolate oxygen and heteroaryl nitrogen atoms available in each of the bidentate ligands.

  19. Direct Numerical Simulation of biomass pyrolysis and combustion with gas phase reactions

    NARCIS (Netherlands)

    Aswasthi, A.; Kuerten, J.G.M.; Geurts, B.J.

    2016-01-01

    We present Direct Numerical Simulation of biomass pyrolysis and combustion in a turbulent channel flow. The model includes simplified models for biomass pyrolysis and char combustion along with a model for particle tracking. The gas phase is modelled as a mixture of reacting gas species. The gas-pa

  20. CFD Simulation of Effect of Interphase Forces and Turbulence Models on Gas-Liquid Two-Phase Flows in Non-Industrial Aluminum Electrolysis Cells

    Science.gov (United States)

    Zhan, Shuiqing; Yang, Jianhong; Wang, Zhentao; Zhao, Ruijie; Zheng, Jun; Wang, Junfeng

    2017-09-01

    Numerical simulations of gas-liquid two-phase flows in aluminum electrolysis cells using the Euler-Euler approach were presented. The attempt was made to assess the performance and applicability of different interphase forces (drag, lift, wall lubrication, and turbulent dispersion forces) and turbulence models (standard k- ɛ, renormalization group k- ɛ, standard k- ω, shear stress transport k- ω, and Reynolds stress models). Moreover, three different bubble-induced turbulence models have been also analyzed. The simulated electrolyte velocity profiles were discussed by comparing with each other and against published experimental data. Based on the results of the validation of different interphase forces and turbulence models, a set consisting of the dispersed standard k- ɛ model, Grace drag coefficient model, Simonin turbulent dispersion force model, and Sato et al.'s bubble-induced effective viscosity model was found to provide the best agreement with the experimental data. The prediction results showed that the contributions of the lift force and the wall lubrication force can be neglected for the present bubbly flows.

  1. CFD Simulation of Effect of Interphase Forces and Turbulence Models on Gas-Liquid Two-Phase Flows in Non-Industrial Aluminum Electrolysis Cells

    Science.gov (United States)

    Zhan, Shuiqing; Yang, Jianhong; Wang, Zhentao; Zhao, Ruijie; Zheng, Jun; Wang, Junfeng

    2017-03-01

    Numerical simulations of gas-liquid two-phase flows in aluminum electrolysis cells using the Euler-Euler approach were presented. The attempt was made to assess the performance and applicability of different interphase forces (drag, lift, wall lubrication, and turbulent dispersion forces) and turbulence models (standard k-ɛ, renormalization group k-ɛ, standard k-ω, shear stress transport k-ω, and Reynolds stress models). Moreover, three different bubble-induced turbulence models have been also analyzed. The simulated electrolyte velocity profiles were discussed by comparing with each other and against published experimental data. Based on the results of the validation of different interphase forces and turbulence models, a set consisting of the dispersed standard k-ɛ model, Grace drag coefficient model, Simonin turbulent dispersion force model, and Sato et al.'s bubble-induced effective viscosity model was found to provide the best agreement with the experimental data. The prediction results showed that the contributions of the lift force and the wall lubrication force can be neglected for the present bubbly flows.

  2. Gas Phase Hydration of Methyl Glyoxal to Form the Gemdiol

    Science.gov (United States)

    Kroll, Jay A.; Axson, Jessica L.; Vaida, Veronica

    2016-06-01

    Methylglyoxal is a known oxidation product of volatile organic compounds (VOCs) in Earth's atmosphere. While the gas phase chemistry of methylglyoxal is fairly well understood, its modeled concentration and role in the formation of secondary organic aerosol (SOA) continues to be controversial. The gas phase hydration of methylglyoxal to form a gemdiol has not been widely considered for water-restricted environments such as the atmosphere. However, this process may have important consequences for the atmospheric processing of VOCs. We will report on spectroscopic work done in the Vaida laboratory studying the hydration of methylglyoxal and discuss the implications for understanding the atmospheric processing and fate of methylglyoxal and similar molecules.

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

    DEFF Research Database (Denmark)

    Løj, Lusi Hindiyarti

    2007-01-01

    conditions. These trace species contained in the biomass structure will be released to the gas phase during combustion and contribute to the problems generated during the process. The investigation during this PhD project is done to stepwise improve the understanding in the chemistry and reduce...... the uncertainties. In the present work, the detailed kinetic model for gas phase sulfur, chlorine, alkali metal, and their interaction has been updated. The K/O/H/Cl chemistry, S chemistry, and their interaction can reasonably predict a range of experimental data. In general, understanding of the interaction......Gas Phase Sulfur, Chlorine and Alkali Metal Chemistry in Biomass Combustion Concern about aerosols formation, deposits, corrosion, and gaseous emissions during biomass combustion, especially straw, continues to be a driving force for investigation on S, Cl, K-containing species under combustions...

  4. Gas-phase SO2 in absorption towards massive protostars

    NARCIS (Netherlands)

    Keane, JV; Boonman, AMS; Tielens, AGGM; van Dishoeck, EF; Dishoeck, E. F.; Lahuis, F. van; Wright, C. M.; Doty, S. D.

    2001-01-01

    We present the first detection of the v(3) ro-vibrational band of gas-phase SO2 in absorption in the mid-infrared spectral region around 7.3 mum of a sample of deeply embedded massive protostars. Comparison with model spectra shows that the derived excitation temperatures correlate with previous C2H

  5. Comparison of electrical and optical characteristics in gas-phase and gas-liquid phase discharges

    Science.gov (United States)

    Qazi, H. I. A.; Nie, Qiu-Yue; Li, He-Ping; Zhang, Xiao-Fei; Bao, Cheng-Yu

    2015-12-01

    This paper presents an AC-excited argon discharge generated using a gas-liquid (two-phase) hybrid plasma reactor, which mainly consists of a powered needle electrode enclosed in a conical quartz tube and grounded deionized water electrode. The discharges in the gas-phase, as well as in the two-phase, exhibit two discharge modes, i.e., the low current glow-like diffuse mode and the high current streamer-like constrict mode, with a mode transition, which exhibits a negative resistance of the discharges. The optical emission spectral analysis shows that the stronger diffusion of the water vapor into the discharge region in the two-phase discharges boosts up the generation of OH (A-X) radicals, and consequently, leads to a higher rotational temperature in the water-phase plasma plume than that of the gas-phase discharges. Both the increase of the power input and the decrease of the argon flow rate result in the increase of the rotational temperature in the plasma plume of the water-phase discharge. The stable two-phase discharges with a long plasma plume in the water-phase under a low power input and gas flow rate may show a promising prospect for the degradation of organic pollutants, e.g., printing and dyeing wastewater, in the field of environmental protection.

  6. Comparison of electrical and optical characteristics in gas-phase and gas-liquid phase discharges

    Energy Technology Data Exchange (ETDEWEB)

    Qazi, H. I. A.; Li, He-Ping, E-mail: liheping@tsinghua.edu.cn; Zhang, Xiao-Fei; Bao, Cheng-Yu [Department of Engineering Physics, Tsinghua University, Beijing 100084 (China); Nie, Qiu-Yue [School of Electrical Engineering and Automation, Harbin Institute of Technology, Harbin, Heilongjiang Province 150001 (China)

    2015-12-15

    This paper presents an AC-excited argon discharge generated using a gas-liquid (two-phase) hybrid plasma reactor, which mainly consists of a powered needle electrode enclosed in a conical quartz tube and grounded deionized water electrode. The discharges in the gas-phase, as well as in the two-phase, exhibit two discharge modes, i.e., the low current glow-like diffuse mode and the high current streamer-like constrict mode, with a mode transition, which exhibits a negative resistance of the discharges. The optical emission spectral analysis shows that the stronger diffusion of the water vapor into the discharge region in the two-phase discharges boosts up the generation of OH (A–X) radicals, and consequently, leads to a higher rotational temperature in the water-phase plasma plume than that of the gas-phase discharges. Both the increase of the power input and the decrease of the argon flow rate result in the increase of the rotational temperature in the plasma plume of the water-phase discharge. The stable two-phase discharges with a long plasma plume in the water-phase under a low power input and gas flow rate may show a promising prospect for the degradation of organic pollutants, e.g., printing and dyeing wastewater, in the field of environmental protection.

  7. Gas-Phase Reactivity of Microsolvated Anions

    DEFF Research Database (Denmark)

    Thomsen, Ditte Linde

    Gas-phase studies of ion-molecule reactions shed light on the intrinsic factors that govern reactivity; and even solvent effects can be examined in the gasphase environment by employing microsolvated ions. An area that has received considerable attention with regard to the interplay between...... intrinsic factors and solvent effects is the enhanced reactivity of α-nucleophiles – nucleophiles with a lone-pair adjacent to the attacking site – referred to as the α-effect. This thesis concerns the reactivity of microsolvated anions and in particular how the presence of a single solvent molecule affects...... the gas-phase α-effect. The experimental studies are performed by means of the flowing after glow selected ion flow tube technique, and these are supplemented by electronic structure calculations. The α-nucleophile employed is the microsolvated hydrogen peroxide anion whose reactivity is compared...

  8. Receptors useful for gas phase chemical sensing

    Energy Technology Data Exchange (ETDEWEB)

    Jaworski, Justyn W; Lee, Seung-Wuk; Majumdar, Arunava; Raorane, Digvijay A

    2015-02-17

    The invention provides for a receptor, capable of binding to a target molecule, linked to a hygroscopic polymer or hydrogel; and the use of this receptor in a device for detecting the target molecule in a gaseous and/or liquid phase. The invention also provides for a method for detecting the presence of a target molecule in the gas phase using the device. In particular, the receptor can be a peptide capable of binding a 2,4,6-trinitrotoluene (TNT) or 2,4,-dinitrotoluene (DNT).

  9. Understanding Gas-Phase Ammonia Chemistry in Protoplanetary Disks

    Science.gov (United States)

    Chambers, Lauren; Oberg, Karin I.; Cleeves, Lauren Ilsedore

    2017-01-01

    Protoplanetary disks are dynamic regions of gas and dust around young stars, the remnants of star formation, that evolve and coagulate over millions of years in order to ultimately form planets. The chemical composition of protoplanetary disks is affected by both the chemical and physical conditions in which they develop, including the initial molecular abundances in the birth cloud, the spectrum and intensity of radiation from the host star and nearby systems, and mixing and turbulence within the disk. A more complete understanding of the chemical evolution of disks enables a more complete understanding of the chemical composition of planets that may form within them, and of their capability to support life. One element known to be essential for life on Earth is nitrogen, which often is present in the form of ammonia (NH3). Recent observations by Salinas et al. (2016) reveal a theoretical discrepancy in the gas-phase and ice-phase ammonia abundances in protoplanetary disks; while observations of comets and protostars estimate the ice-phase NH3/H2O ratio in disks to be 5%, Salinas reports a gas-phase NH3/H2O ratio of ~7-84% in the disk surrounding TW Hydra, a young nearby star. Through computational chemical modeling of the TW Hydra disk using a reaction network of over 5000 chemical reactions, I am investigating the possible sources of excess gas-phase NH3 by determining the primary reaction pathways of NH3 production; the downstream chemical effects of ionization by ultraviolet photons, X-rays, and cosmic rays; and the effects of altering the initial abundances of key molecules such as N and N2. Beyond providing a theoretical explanation for the NH3 ice/gas discrepancy, this new model may lead to fuller understanding of the gas-phase formation processes of all nitrogen hydrides (NHx), and thus fuller understanding of the nitrogen-bearing molecules that are fundamental for life as we know it.

  10. Pharmacophore modeling and conformational analysis in the gas phase and in aqueous solution of regioisomeric melatonin analogs. A theoretical and experimental study

    Science.gov (United States)

    Mendoza-Figueroa, Humberto; Martínez-Gudiño, Gelacio; Villanueva-Luna, Jorge E.; Trujillo-Serrato, Joel J.; Morales-Ríos, Martha S.

    2017-04-01

    In this work, 2-(N-acylaminoalkyl)indoles 1a-1d, that incorporate a pMeOBn group at the 3-position of the indole ring were virtual screened as potential melatoninergic ligands by analog-based design study using pharmacophore modeling. Pharmacophore models for melatoninergic agonist and antagonist activity were developed in order to identify the molecular constraints that define the geometric relationship among chemical features in each model. The best hypothesis consisted of six features for agonists and eight features for antagonists. The models suggest that the agonists and antagonists can share the same 3D arrangement for the six common pharmacophoric elements identified: two hydrogen bond acceptors (HBA), one hydrogen bond donor (HBD), one hydrophobic area (H), and two aromatic rings (AR). The extra hydrofobic interaction might be used as criterion for identified the pharmacological antagonist profile. Based on the pharmacophore fit, it was found that structures 1c and 1d show a good structural overlay that meets the requirements for the antagonistic pharmacophore hypothesis. Molecular modeling studies using the PCM solvation model predicted that the most stable conformers of 1a-1d match the antagonist pharmacophore hypothesis in contrast to those in the gas phase. Structures 1a-1c were synthesized only but the activities were not tested.

  11. Dermal absorption of semivolatile organic compounds from the gas phase: Sensitivity of exposure assessment by steady state modeling to key parameters.

    Science.gov (United States)

    Pelletier, Maud; Bonvallot, Nathalie; Ramalho, Olivier; Blanchard, Olivier; Mercier, Fabien; Mandin, Corinne; Le Bot, Barbara; Glorennec, Philippe

    2017-02-26

    Recent research has demonstrated the importance of dermal exposure for some semivolatile organic compounds (SVOCs) present in the gas phase of indoor air. Though models for estimating dermal intake from gaseous SVOCs exist, their predictions can be subject to variations in input parameters, which can lead to large variation in exposure estimations. In this sensitivity analysis for a steady state model, we aimed to assess these variations and their determinants using probabilistic Monte Carlo sampling for 8 SVOCs from different chemical families: phthalates, bisphenols, polycyclic aromatic hydrocarbons (PAHs), organophosphorus (OPs), organochlorines (OCs), synthetic musks, polychlorinated biphenyls (PCBs) and polybromodiphenylethers (PBDEs). Indoor SVOC concentrations were found to be the most influential parameters. Both Henry's law constant (H) and octanol/water partition coefficient (Kow) uncertainty also had significant influence. While exposure media properties such as volume fraction of organic matter in the particle phase (fom-part), particle density (ρpart), concentration ([TSP]) and transport coefficient (ɣd) had a slight influence for some compounds, human parameters such as body weight (W), body surface area (A) and daily exposure (t) make a marginal or null contribution to the variance of dermal intake for a given age group. Inclusion of a parameter sensitivity analysis appears essential to reporting uncertainties in dermal exposure assessment.

  12. Carbon and Noble Gas Isotope Banks in Two-Phase Flow: Changes in Gas Composition During Migration

    Science.gov (United States)

    Sathaye, K.; Larson, T.; Hesse, M. A.

    2015-12-01

    In conjunction with the rise of unconventional oil and gas production, there has been a recent rise in interest in noble gas and carbon isotope changes that can occur during the migration of natural gas. Natural gas geochemistry studies use bulk hydrocarbon composition, carbon isotopes, and noble gas isotopes to determine the migration history of gases from source to reservoir, and to trace fugitive gas leaks from reservoirs to shallow groundwater. We present theoretical and experimental work, which helps to explain trends observed in gas composition in various migration scenarios. Noble gases are used as tracers for subsurface fluid flow due to distinct initial compositions in air-saturated water and natural gases. Numerous field studies have observed enrichments and depletions of noble gases after gas-water interaction. A theoretical two-phase gas displacement model shows that differences in noble gas solubility will cause volatile gas components will become enriched at the front of gas plumes, leaving the surrounding residual water stripped of dissolved gases. Changes in hydrocarbon gas composition are controlled by gas solubility in both formation water and residual oil. In addition to model results, we present results from a series of two-phase flow experiments. These results demonstrate the formation of a noble gas isotope banks ahead of a main CO2 gas plume. Additionally, we show that migrating hydrocarbon gas plumes can sweep biogenic methane from groundwater, significantly altering the isotope ratio of the gas itself. Results from multicomponent, two-phase flow experiments qualitatively agree with the theoretical model, and previous field studies. These experimentally verified models for gas composition changes can be used to aid source identification of subsurface gases.

  13. Spectroscopic and modeling investigations of the gas-phase chemistry and composition in microwave plasma activated B2H6/Ar/H2 mixtures.

    Science.gov (United States)

    Ma, Jie; Richley, James C; Davies, David R W; Cheesman, Andrew; Ashfold, Michael N R; Mankelevich, Yuri A

    2010-02-25

    This paper describes a three-pronged study of microwave (MW) activated B(2)H(6)/Ar/H(2) plasmas as a precursor to diagnosis of the B(2)H(6)/CH(4)/Ar/H(2) plasmas used for the chemical vapor deposition of B-doped diamond. Absolute column densities of B atoms and BH radicals have been determined by cavity ring-down spectroscopy as a function of height (z) above a molybdenum substrate and of the plasma process conditions (B(2)H(6) and Ar partial pressures, total pressure, and supplied MW power). Optical emission spectroscopy has been used to explore variations in the relative densities of electronically excited BH, H, and H(2) species as a function of the same process conditions and of time after introducing B(2)H(6) into a pre-existing Ar/H(2) plasma. The experimental measurements are complemented by extensive 2-D(r, z) modeling of the plasma chemistry, which results in refinements to the existing B/H chemistry and thermochemistry and demonstrates the potentially substantial loss of gas-phase BH(x) species through reaction with trace quantities of air/O(2) in the process gas mixture and heterogeneous processes occurring at the reactor wall.

  14. Gas phase grown silicon germanium nanocrystals

    Science.gov (United States)

    Mohan, A.; Tichelaar, F. D.; Kaiser, M.; Verheijen, M. A.; Schropp, R. E. I.; Rath, J. K.

    2016-09-01

    We report on the gas phase synthesis of highly crystalline and homogeneously alloyed Si1-xGex nanocrystals in continuous and pulsed plasmas. Agglomerated nanocrystals have been produced with remarkable control over their composition by altering the precursor GeH4 gas flow in a continuous plasma. We specially highlight that in the pulsed plasma mode, we obtain quantum-sized free standing alloy nanocrystals with a mean size of 7.3 nm. The presence of Si1-xGex alloy particles is confirmed with multiple techniques, i.e. Raman spectroscopy, XRD (Xray diffraction) and HRTEM (high resolution transmission electron microscopy) studies, with each of these methods consistently yielding the same composition. The nanocrystals synthesized here have potential applications in band-gap engineering for multijunction solar cells.

  15. Gas phase reactive collisions, experimental approach

    Directory of Open Access Journals (Sweden)

    Canosa A.

    2012-01-01

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

  16. Gas phase thermochemistry of organogermanium compounds

    Energy Technology Data Exchange (ETDEWEB)

    Engel, J.P.

    1993-12-07

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

  17. Explicit Finite Element Modeling of Multilayer Composite Fabric for Gas Turbine Engine Containment Systems, Phase II. Part 3; Material Model Development and Simulation of Experiments

    Science.gov (United States)

    Simmons, J.; Erlich, D.; Shockey, D.

    2009-01-01

    A team consisting of Arizona State University, Honeywell Engines, Systems & Services, the National Aeronautics and Space Administration Glenn Research Center, and SRI International collaborated to develop computational models and verification testing for designing and evaluating turbine engine fan blade fabric containment structures. This research was conducted under the Federal Aviation Administration Airworthiness Assurance Center of Excellence and was sponsored by the Aircraft Catastrophic Failure Prevention Program. The research was directed toward improving the modeling of a turbine engine fabric containment structure for an engine blade-out containment demonstration test required for certification of aircraft engines. The research conducted in Phase II began a new level of capability to design and develop fan blade containment systems for turbine engines. Significant progress was made in three areas: (1) further development of the ballistic fabric model to increase confidence and robustness in the material models for the Kevlar(TradeName) and Zylon(TradeName) material models developed in Phase I, (2) the capability was improved for finite element modeling of multiple layers of fabric using multiple layers of shell elements, and (3) large-scale simulations were performed. This report concentrates on the material model development and simulations of the impact tests.

  18. Amperometric sensing in the gas-phase

    Energy Technology Data Exchange (ETDEWEB)

    Knake, Rene [University of Basel, Department of Chemistry, Spitalstrasse 51, 4004 Basel (Switzerland); Jacquinot, Patrick [University of Basel, Department of Chemistry, Spitalstrasse 51, 4004 Basel (Switzerland); Hodgson, Alexia W.E. [University of Basel, Department of Chemistry, Spitalstrasse 51, 4004 Basel (Switzerland); Hauser, Peter C. [University of Basel, Department of Chemistry, Spitalstrasse 51, 4004 Basel (Switzerland)]. E-mail: peter.hauser@unibas.ch

    2005-09-06

    The design of amperometric sensors for gaseous species presents a challenge as the gas phase has to be brought into contact with a solid electrode as well as an electrolyte phase which usually is liquid. However, many species of analytical interest are electroactive, such as SO{sub 2}, NO {sub x}, O{sub 3}, CO, formaldehyde or ethanol, and electrochemical means are always attractive in designing sensors because the electronic signal is obtained directly. Therefore, different approaches have been implemented and some types of such sensors have been available commercially for quite some time. Nevertheless, many new developments with regard to an improvement of sensitivity, selectivity and in the construction of these devices have been reported over the last few years, as well as approaches to miniaturization. In this review it is attempted to give an overview of the state of the art of this field, highlighting recent developments.

  19. NUMERICAL SIMULATION OF CHARGED GAS-LIQUID TWO PHASE JET FLOW IN ELECTROSTATIC SPRAYING

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Multi-fluid k-ε-kp two phase turbulence model is used to simulate charged gas-liquid two phase coaxial jet, which is the transorting flow field in electrostatic spraying. Compared with the results of experiment, charged gas-liquid twophase turbulence can be well predicted by this model.

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

    DEFF Research Database (Denmark)

    Østberg, Martin

    1996-01-01

    of NH3 by formation of NH2 and NH radicals.Mixing in reacting gas phase systems is described by an empirical mixing model (the droplet diffusion model). The mixing process is separated into macro- and micromixing. The macromixing is assumed to be ideal while the micromixing is modelled by molecular......The objective of this thesis is to describe the mixing in high temperature gas phase reactions.The Selective Non-Catalytic Reduction of NOx (referred as the SNR process) using NH3 as reductant was chosen as reaction system. This in-furnace denitrification process is made at around 1200 - 1300 K...... by injection of NH3 with carrier gas into the flue gas. NH3 can react with NO and form N2, but a competing reaction path is the oxidation of NH3 to NO.The SNR process is briefly described and it is shown by chemical kinetic modelling that OH radicals under the present conditions will initiate the reaction...

  1. Description and Evaluation of the Multiscale Online Nonhydrostatic AtmospheRe CHemistry Model (NMMB-MONARCH) Version 1.0: Gas-Phase Chemistry at Global Scale

    Science.gov (United States)

    Badia, Alba; Jorba, Oriol; Voulgarakis, Apostolos; Dabdub, Donald; Garcia-Pando, Carlos Perez; Hilboll, Andreas; Goncalves, Maria; Janjic, Zavisa

    2017-01-01

    This paper presents a comprehensive description and benchmark evaluation of the tropospheric gas-phase chemistry component of the Multiscale Online Nonhydrostatic AtmospheRe CHemistry model (NMMBMONARCH), formerly known as NMMB/BSC-CTM, that can be run on both regional and global domains. Here, we provide an extensive evaluation of a global annual cycle simulation using a variety of background surface stations (EMEP, WDCGG and CASTNET), ozonesondes (WOUDC, CMD and SHADOZ), aircraft data (MOZAIC and several campaigns), and satellite observations (SCIAMACHY and MOPITT).We also include an extensive discussion of our results in comparison to other state-of-the-art models. We note that in this study, we omitted aerosol processes and some natural emissions (lightning and volcano emissions). The model shows a realistic oxidative capacity across the globe. The seasonal cycle for CO is fairly well represented at different locations (correlations around 0.3-0.7 in surface concentrations), although concentrations are underestimated in spring and winter in the Northern Hemisphere, and are overestimated throughout the year at 800 and 500 hPa in the Southern Hemisphere. Nitrogen species are well represented in almost all locations, particularly NO2 in Europe (root mean square error - RMSE - below 5 ppb). The modeled vertical distributions of NOx and HNO3 are in excellent agreement with the observed values and the spatial and seasonal trends of tropospheric NO2 columns correspond well to observations from SCIAMACHY, capturing the highly polluted areas and the biomass burning cycle throughout the year. Over Asia, the model underestimates NOx from March to August, probably due to an underestimation of NOx emissions in the region. Overall, the comparison of the modeled CO and NO2 with MOPITT and SCIAMACHY observations emphasizes the need for more accurate emission rates from anthropogenic and biomass burning sources (i.e., specification of temporal variability).

  2. Description and Evaluation of the Multiscale Online Nonhydrostatic AtmospheRe CHemistry Model (NMMB-MONARCH) Version 1.0: Gas-Phase Chemistry at Global Scale

    Science.gov (United States)

    Badia, Alba; Jorba, Oriol; Voulgarakis, Apostolos; Dabdub, Donald; Garcia-Pando, Carlos Perez; Hilboll, Andreas; Goncalves, Maria; Janjic, Zavisa

    2017-01-01

    This paper presents a comprehensive description and benchmark evaluation of the tropospheric gas-phase chemistry component of the Multiscale Online Nonhydrostatic AtmospheRe CHemistry model (NMMBMONARCH), formerly known as NMMB/BSC-CTM, that can be run on both regional and global domains. Here, we provide an extensive evaluation of a global annual cycle simulation using a variety of background surface stations (EMEP, WDCGG and CASTNET), ozonesondes (WOUDC, CMD and SHADOZ), aircraft data (MOZAIC and several campaigns), and satellite observations (SCIAMACHY and MOPITT).We also include an extensive discussion of our results in comparison to other state-of-the-art models. We note that in this study, we omitted aerosol processes and some natural emissions (lightning and volcano emissions). The model shows a realistic oxidative capacity across the globe. The seasonal cycle for CO is fairly well represented at different locations (correlations around 0.3-0.7 in surface concentrations), although concentrations are underestimated in spring and winter in the Northern Hemisphere, and are overestimated throughout the year at 800 and 500 hPa in the Southern Hemisphere. Nitrogen species are well represented in almost all locations, particularly NO2 in Europe (root mean square error - RMSE - below 5 ppb). The modeled vertical distributions of NOx and HNO3 are in excellent agreement with the observed values and the spatial and seasonal trends of tropospheric NO2 columns correspond well to observations from SCIAMACHY, capturing the highly polluted areas and the biomass burning cycle throughout the year. Over Asia, the model underestimates NOx from March to August, probably due to an underestimation of NOx emissions in the region. Overall, the comparison of the modeled CO and NO2 with MOPITT and SCIAMACHY observations emphasizes the need for more accurate emission rates from anthropogenic and biomass burning sources (i.e., specification of temporal variability).

  3. Studies in Three Phase Gas-Liquid Fluidised Systems

    Science.gov (United States)

    Awofisayo, Joyce Ololade

    1992-01-01

    accepted patterns, and the author believes that the present work provides more accurate insight into the modelling of liquid circulation in bubble columns. The characteristic bubbly flow at low gas velocity in a two-phase system is suppressed in the three-phase system. The degree of mixing within the system is found to be dependent on flow regime, liquid circulation and the ratio of solid phase physical properties.

  4. Simulating confined swirling gas-solid two phase jet

    Institute of Scientific and Technical Information of China (English)

    金晗辉; 夏钧; 樊建人; 岑可法

    2002-01-01

    A k-ε-kp multi-fluid model was used to simulate confined swirling gas-solid two phase jet comprised of particle-laden flow from a center tube and a swirling air stream entering the test section from the coaxial annular. After considering the drag force between the two phases and gravity, a series of numerical simulations of the two-phase flow of 30μm, 45μm, 60μm diameter particles were performed on a x×r=50×50 mesh grid respectively. The results showed that the k-ε-kp multi-fluid model can be applied to predict moderate swirling multi-phase flow. When the particle diameter is large, the collision of the particles with the wall will influence the prediction accuracy. The bigger the diameter of the particles, the stronger the collision with the wall, and the more obvious the difference between measured and calculated results.

  5. Synthesis of carbon nanotubes by plasma-enhanced CVD process: gas phase study of synthesis conditions

    OpenAIRE

    Guláš, Michal; Cojocaru, Costel Sorin; Fleaca, Claudiu; Farhat, Samir; Veis, Pavel; Le Normand, Francois

    2008-01-01

    International audience; To support experimental investigations, a model based on ChemkinTM software was used to simulate gas phase and surface chemistry during plasma-enhanced catalytic CVD of carbon nanotubes. According to these calculations, gas phase composition, etching process and growth rates are calculated. The role of several carbon species, hydrocarbon molecules and ions in the growth mechanism of carbon nanotubes is presented in this study. Study of different conditions of gas phase ...

  6. Synthesis of carbon nanbotubes by plasma-enhanced CVD process: gas phase study of synthesis conditions

    Science.gov (United States)

    Guláš, M.; Cojocaru, C. S.; Fleaca, C. T.; Farhat, S.; Veis, P.; Le Normand, F.

    2008-09-01

    To support experimental investigations, a model based on Chemkin^TM software was used to simulate gas phase and surface chemistry during plasma-enhanced catalytic CVD of carbon nanotubes. According to these calculations, gas phase composition, etching process and growth rates are calculated. The role of several carbon species, hydrocarbon molecules and ions in the growth mechanism of carbon nanotubes is presented in this study. Study of different conditions of gas phase activation sources and pressure is performed.

  7. Back propagation neural network model for predicting the performance of immobilized cell biofilters handling gas-phase hydrogen sulphide and ammonia.

    Science.gov (United States)

    Rene, Eldon R; López, M Estefanía; Kim, Jung Hoon; Park, Hung Suck

    2013-01-01

    Lab scale studies were conducted to evaluate the performance of two simultaneously operated immobilized cell biofilters (ICBs) for removing hydrogen sulphide (H2S) and ammonia (NH3) from gas phase. The removal efficiencies (REs) of the biofilter treating H2S varied from 50 to 100% at inlet loading rates (ILRs) varying up to 13 g H2S/m(3) ·h, while the NH3 biofilter showed REs ranging from 60 to 100% at ILRs varying between 0.5 and 5.5 g NH3/m(3) ·h. An application of the back propagation neural network (BPNN) to predict the performance parameter, namely, RE (%) using this experimental data is presented in this paper. The input parameters to the network were unit flow (per min) and inlet concentrations (ppmv), respectively. The accuracy of BPNN-based model predictions were evaluated by providing the trained network topology with a test dataset and also by calculating the regression coefficient (R (2)) values. The results from this predictive modeling work showed that BPNNs were able to predict the RE of both the ICBs efficiently.

  8. Back Propagation Neural Network Model for Predicting the Performance of Immobilized Cell Biofilters Handling Gas-Phase Hydrogen Sulphide and Ammonia

    Directory of Open Access Journals (Sweden)

    Eldon R. Rene

    2013-01-01

    Full Text Available Lab scale studies were conducted to evaluate the performance of two simultaneously operated immobilized cell biofilters (ICBs for removing hydrogen sulphide (H2S and ammonia (NH3 from gas phase. The removal efficiencies (REs of the biofilter treating H2S varied from 50 to 100% at inlet loading rates (ILRs varying up to 13 g H2S/m3·h, while the NH3 biofilter showed REs ranging from 60 to 100% at ILRs varying between 0.5 and 5.5 g NH3/m3·h. An application of the back propagation neural network (BPNN to predict the performance parameter, namely, RE (% using this experimental data is presented in this paper. The input parameters to the network were unit flow (per min and inlet concentrations (ppmv, respectively. The accuracy of BPNN-based model predictions were evaluated by providing the trained network topology with a test dataset and also by calculating the regression coefficient (R2 values. The results from this predictive modeling work showed that BPNNs were able to predict the RE of both the ICBs efficiently.

  9. Isomer separation and gas-phase configurations of organoruthenium anticancer complexes: ion mobility mass spectrometry and modeling.

    Science.gov (United States)

    Williams, Jonathan P; Bugarcic, Tijana; Habtemariam, Abraha; Giles, Kevin; Campuzano, Iain; Rodger, P Mark; Sadler, Peter J

    2009-06-01

    We have used ion mobility-mass spectrometry combined with molecular modeling for the separation and configurational analysis of three low-molecular-weight isomeric organoruthenium anticancer complexes containing ortho-, meta-, or para-terphenyl arene ligands. The isomers were separated using ion mobility based on traveling-wave technology and the experimentally determined collision cross sections were compared to theoretical calculations. Excellent agreement was observed between the experimentally and theoretically derived measurements.

  10. 气液固三相湍流流动的E/E/L模型与模拟?%MODELING AND SIMULATION OF GAS-LIQUID-SOLID THREE-PHASE TURBULENT FLOW BASED ON E/E/L MODEL

    Institute of Scientific and Technical Information of China (English)

    闻建平; 黄琳; 周怀; 于宝田; 胡宗定

    2001-01-01

    A closed Eulerian/Eulerian/Lagrangian mathematical model(E/E/L model) for simulating gas-liquid-solid three-phase local flow was established by combining Two Fluid Model(TFM) and District Element Method(DEM).This model was based on the fundamental equations of fluid mechanics. The motion of particles was described in the Lagrangian coordinates, while the gas phase and the liquid phase were dealt with in the Eulerian coordinates.Based on IPSA and PSIC solution techniques, the program of simulating gas-liquid-solid local flow was achieved. The predicted results of local gas holdup and local solid holdup as well as local axial liquid velocity agreed well with the experimental data in gas-liquid-solid three-phase fluidized bed,and the applicability and reliability of this model were validated.%采用基于双流体模型与粒子分散模型相结合的方法,建立了一个用于描述气液固三相湍流流动的Eulerian/Eulerian/Lagrangian模型(简称E/E/L模型).在Euler坐标系中考虑了气液两相,利用双流体模型来表述气液两相的相互关系;同时在Lagrange坐标系中考察了颗粒的运动,并把颗粒对气液两相的影响耦合于双流体模型中.以流化床内气液固三相湍流流动为例进行的数值模拟结果与实验结果吻合良好.所提出的模型及其模拟具有很好的准确性和可靠性,为研究气液固三相湍流流动提供了一种新的途径.

  11. Competing gas-phase substitution and elimination reactions of gemini surfactants with anionic counterions by mass spectrometry. Density functional theory correlations with their bolaform halide salt models.

    Science.gov (United States)

    Aimé, Carole; Plet, Benoit; Manet, Sabine; Schmitter, Jean-Marie; Huc, Ivan; Oda, Reiko; Sauers, Ronald R; Romsted, Laurence S

    2008-11-20

    Understanding ion specific effects on the solution properties of association colloids is a major unsolved problem, and we are studying the chemistry of gemini surfactants in the gas-phase by mass spectrometry and density functional theory (DFT) to probe ion specific effects in the absence of water. Products from gas-phase fragmentation chemistry of dication-monoanion pairs, M2+X(-), of C16H33(CH3)2N+-(CH2)(n-) +N(CH3)2C16H33.2X(-) gemini surfactants were determined by using sequential collision induced dissociation mass spectrometry. The spacer length "n" was systematically varied (n = 2, 3, 4, and 6) for each counterion investigated (X(-) = F(-), Br(-), Cl(-), I(-), NO3(-), CF3CO2(-), and PF6(-)). The M2+X(-) pairs fragment into monocationic products from competing E2 and S N2 pathways that are readily quantified by tandem MS. The dominant reaction pathway depends on dication and anion structure because it switches from E2 to S N2 with decreasing anion basicity and increasing spacer length. For spacer lengths n = 4 and 6, the major S N2 product shifts from attack at methylene to methyl on the quaternary ammonium group. DFT calculations of gemini headgroup model bolaform salts, CH3(CH3)2N+-(CH2)(n-)+N(CH3)2CH3.2X(-) (X(-) = F(-), Cl(-), Br(-), and I(-), n = 2-4), primarily of activation enthalpies, DeltaH, but also of free energies and entropies for the dication-monoanion pairs, M2+X(-), provide qualitative explanations for the MS structure-reactivity patterns. DeltaH values for S N2 reactions are independent of X(-) type and spacer length, while E2 reactions show a significant increase in DeltaH with decreasing anion basicity and a modest increase with spacer length. Comparisons with the DeltaH values of model CH3CH2(CH3)3N+X(-) halides show that the second charge on the dicationic ion pairs does not significantly affect DeltaH and that the change in distance between the nucleophile and leaving group in the ground and transition states structures in S N2 reactions

  12. Description and evaluation of the Multiscale Online Nonhydrostatic AtmospheRe CHemistry model (NMMB-MONARCH) version 1.0: gas-phase chemistry at global scale

    Science.gov (United States)

    Badia, Alba; Jorba, Oriol; Voulgarakis, Apostolos; Dabdub, Donald; Pérez García-Pando, Carlos; Hilboll, Andreas; Gonçalves, María; Janjic, Zavisa

    2017-02-01

    This paper presents a comprehensive description and benchmark evaluation of the tropospheric gas-phase chemistry component of the Multiscale Online Nonhydrostatic AtmospheRe CHemistry model (NMMB-MONARCH), formerly known as NMMB/BSC-CTM, that can be run on both regional and global domains. Here, we provide an extensive evaluation of a global annual cycle simulation using a variety of background surface stations (EMEP, WDCGG and CASTNET), ozonesondes (WOUDC, CMD and SHADOZ), aircraft data (MOZAIC and several campaigns), and satellite observations (SCIAMACHY and MOPITT). We also include an extensive discussion of our results in comparison to other state-of-the-art models. We note that in this study, we omitted aerosol processes and some natural emissions (lightning and volcano emissions). The model shows a realistic oxidative capacity across the globe. The seasonal cycle for CO is fairly well represented at different locations (correlations around 0.3-0.7 in surface concentrations), although concentrations are underestimated in spring and winter in the Northern Hemisphere, and are overestimated throughout the year at 800 and 500 hPa in the Southern Hemisphere. Nitrogen species are well represented in almost all locations, particularly NO2 in Europe (root mean square error - RMSE - below 5 ppb). The modeled vertical distributions of NOx and HNO3 are in excellent agreement with the observed values and the spatial and seasonal trends of tropospheric NO2 columns correspond well to observations from SCIAMACHY, capturing the highly polluted areas and the biomass burning cycle throughout the year. Over Asia, the model underestimates NOx from March to August, probably due to an underestimation of NOx emissions in the region. Overall, the comparison of the modeled CO and NO2 with MOPITT and SCIAMACHY observations emphasizes the need for more accurate emission rates from anthropogenic and biomass burning sources (i.e., specification of temporal variability). The resulting

  13. A thermodynamic model for coal gas outbursts

    Energy Technology Data Exchange (ETDEWEB)

    Toth, J.; Lakatos, J. (Hungarian Academy of Sciences (Hungary). Research Lab. for Mining Chemistry)

    1994-06-01

    A thermodynamic model-scheme has been formulated based on the laboratory modelling results of gas/coal outbursts and sorption properties of the gas/coal systems. The sorption properties include the inversion of sorption isotherms, the maximum characters of isobar functions, the activated sorption of gases in coal (methane, carbon-dioxide, nitrogen, ethane) and two equilibria (a metastable and a stable one) in the coal/gas systems. The basic idea of the model is that between the two equilibria exists a potential barrier. When this barrier is crossed by the gas sorbed in the bulk phase of coal a considerable amount of energy is released. This energy may be stored in a definite volume of the rock and if it becomes greater than the compressive strength of the coal the outburst takes place. 4 refs., 5 figs.

  14. Microhydration of Alanine in Gas Phase Studied by Quantum Chemical Method and ABEEMσπ/MM Fluctuating Charge Model

    Institute of Scientific and Technical Information of China (English)

    LU Li-nan; LIU Cui; GONG Li-dong

    2013-01-01

    A fluctuating charge interaction potential function for alanine-water was constructed in the spirit of newly developed ABEEMσπ/MM(atom-bond electronegativity equalization method at the σπ level fused into molecular mechanics).The properties of gaseous neutral alanine-(H2O)n(n=1-7) clusters were systematically investigated by quantum mechanics(QM) and the constructed ABEEMσπ/MM potential,such as conformations,hydrogen bonds (H-bonds),interaction energies,charge distributions,and so on.The results of ABEEMσπ/MM model are in fair agreement with those of QM and available experimental data.For isolated alanine,compared with those of experi-mental structure,the average absolute deviations(AAD) of bond length and bond angle are 0.002 nm and 1.4°,respectively.For alanine-water clusters,the AAD of interaction energies and H-bond lengths are only 3.77 kJ/mol and 0.012 nm,respectively,compared to the results of MP2/aug-cc-pVDZ//MP2/6-311+G** method.The ABEEMσπ charges fluctuate with the changing conformation of the system,and can accurately and reasonably reflect the interpolarization between water and alanine.The presented alanine-water potential function may provide a basis for further simulations on related aqueous solutions of biomolecules.

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

    DEFF Research Database (Denmark)

    Østberg, Martin

    1996-01-01

    by injection of NH3 with carrier gas into the flue gas. NH3 can react with NO and form N2, but a competing reaction path is the oxidation of NH3 to NO.The SNR process is briefly described and it is shown by chemical kinetic modelling that OH radicals under the present conditions will initiate the reaction...... diffusion. The SNR process is simulated using the mixing model and an empirical kinetic model based on laboratory experiments.A bench scale reactor set-up has been built using a natural gas burner to provide the main reaction gas. The set-up has been used to perform an experimental investigation......The objective of this thesis is to describe the mixing in high temperature gas phase reactions.The Selective Non-Catalytic Reduction of NOx (referred as the SNR process) using NH3 as reductant was chosen as reaction system. This in-furnace denitrification process is made at around 1200 - 1300 K...

  16. Gas-Phase Reactivity of Microsolvated Anions

    DEFF Research Database (Denmark)

    Thomsen, Ditte Linde

    intrinsic factors and solvent effects is the enhanced reactivity of α-nucleophiles – nucleophiles with a lone-pair adjacent to the attacking site – referred to as the α-effect. This thesis concerns the reactivity of microsolvated anions and in particular how the presence of a single solvent molecule affects...... the gas-phase α-effect. The experimental studies are performed by means of the flowing after glow selected ion flow tube technique, and these are supplemented by electronic structure calculations. The α-nucleophile employed is the microsolvated hydrogen peroxide anion whose reactivity is compared...... to that of a series of microsolvated oxygen centered anions. The association of the nucleophiles with a single water or methanol molecule allows the α-effect to be observed in the SN2 reaction with methyl chloride; this effect was not apparent in the reactions of the unsolvated anions. The results suggest...

  17. Estudio y modelación del flujo bifásico líquido-gas para bajos valores de Reynolds//Study and modelation for low reynolds value of two phases flow liquid-gas

    Directory of Open Access Journals (Sweden)

    Annamaris Olmo Velázquez

    2015-01-01

    Full Text Available El flujo simultáneo de líquido y gas es una de las combinaciones más complejas de flujo bifásico. Para este estudio se seleccionaron como fluidos de trabajo Glicerina en solución con agua al 80 % y Gel industrial. Estos por sus viscosidades permiten establecer los sistemas deseados para el estudio, con valores de Reynolds menor a 15. Fueron desarrollados experimentos para la determinación de las propiedades hidrodinámicas del los fluidos y los parámetros que caracterizan este tipo de flujo en un canal vertical. Fue obtenido a partir del análisis físico matemático de losexperimentos realizados, un modelo teórico experimental capaz de evaluar las fuerzas y coeficientes de arrastre para una burbuja aislada y un tren de burbujas. Se realizaron modelaciones computacionales de los distintos regímenes de trabajo, validadas con los resultados experimentales. Obteniéndose simulaciones y resultados que permiten visualizar y analizar el comportamiento real del sistema.Palabras claves: flujo bifásico, número de Reynolds, burbuja aislada, tren de burbujas, coeficientes de arrastre, fuerzas de arrastre._________________________________________________________________________________AbstractThe study of simultaneous flow of liquid and gas over a conduit is two phases flow combinations more complex that exist. For the study we select fluid (glycerin in solution with water (80 % and industrial gel that establish flow models necessary for the investigation the desired systems. And is obtained from physical-mathematical analysis of obtained results made experiment for different configurations, a theorys experimental model have evaluate the drag coefficient and force acting on only bubble and train bubbles in job regimen for Reynolds value less and equal to 15. In the present study was performed computational modeling of different patterns, validated with experimental results.Simulations and results obtained for visualizing and analyzing the actual

  18. Predicting the fate of methane emanating from the seafloor using a marine two-phase gas model in one dimension (M2PG1) - Example from a known Arctic methane seep site offshore Svalbard

    Science.gov (United States)

    Jansson, Pär; Ferré, Benedicte

    2017-04-01

    Transport of methane in seawater occurs by diffusion and advection in the dissolved phase, and/or as free gas in form of bubbles. The fate of methane in bubbles emitted from the seafloor depends on both bubble size and ambient conditions. Larger bubbles can transport methane higher into the water column, potentially reaching the atmosphere and contributing to greenhouse gas concentrations and impacts. Single bubble or plume models have been used to predict the fate of bubble mediated methane gas emissions. Here, we present a new process based two-phase (free and dissolved) gas model in one dimension, which has the capability to dynamically couple water column properties such as temperature, salinity and dissolved gases with the free gas species contained in bubbles. The marine two-phase gas model in one dimension (M2PG1) uses a spectrum of bubbles and an Eulerian formulation, discretized on a finite-volume grid. It employs the most up-to-date equations for solubility and compressibility of the included gases, nitrogen, oxygen, carbon dioxide and methane. M2PG1 is an extension of PROBE (Omstedt, 2011), which facilitates atmospheric coupling and turbulence closures to realistically predict vertical mixing of all properties, including dissolved methane. This work presents the model's first application in an Arctic Ocean environment at the landward limit of the methane-hydrate stability zone west of Svalbard, where we observe substantial methane bubble release over longer time periods. The research is part of the Centre for Arctic Gas Hydrate, Environment and Climate (CAGE) and is supported by the Research Council of Norway through its Centres of Excellence funding scheme grant No. 223259 and UiT. Omstedt, A. (2011). Guide to process based modeling of lakes and coastal seas: Springer.

  19. Phase diagram of a bulk 1d lattice Coulomb gas

    Science.gov (United States)

    Démery, V.; Monsarrat, R.; Dean, D. S.; Podgornik, R.

    2016-01-01

    The exact solution, via transfer matrix, of the simple one-dimensional lattice Coulomb gas (1d LCG) model can reproduce peculiar features of ionic liquid capacitors, such as overscreening, layering, and camel- and bell-shaped capacitance curves. Using the same transfer matrix method, we now compute the bulk properties of the 1d LCG in the constant voltage ensemble. We unveil a phase diagram with rich structure exhibiting low-density disordered and high-density ordered phases, separated by a first-order phase transition at low temperature; the solid state at full packing can be ordered or not, depending on the temperature. This phase diagram, which is strikingly similar to its three-dimensional counterpart, also sheds light on the behaviour of the confined system.

  20. Mechanism for the atomic layer deposition of copper using diethylzinc as the reducing agent: a density functional theory study using gas-phase molecules as a model.

    Science.gov (United States)

    Dey, Gangotri; Elliott, Simon D

    2012-09-06

    We present theoretical studies based on first-principles density functional theory calculations for the possible gas-phase mechanism of the atomic layer deposition (ALD) of copper by transmetalation from common precursors such as Cu(acac)(2), Cu(hfac)(2), Cu(PyrIm(R))(2) with R = (i)Pr and Et, Cu(dmap)(2), and CuCl(2) where diethylzinc acts as the reducing agent. An effect on the geometry and reactivity of the precursors due to differences in electronegativity, steric hindrance, and conjugation present in the ligands was observed. Three reaction types, namely, disproportionation, ligand exchange, and reductive elimination, were considered that together comprise the mechanism for the formation of copper in its metallic state starting from the precursors. A parallel pathway for the formation of zinc in its metallic form was also considered. The model Cu(I) molecule Cu(2)L(2) was studied, as Cu(I) intermediates at the surface play an important role in copper deposition. Through our study, we found that accumulation of an LZnEt intermediate results in zinc contamination by the formation of either Zn(2)L(2) or metallic zinc. Ligand exchange between Cu(II) and Zn(II) should proceed through a Cu(I) intermediate, as otherwise, it would lead to a stable copper molecule rather than copper metal. Volatile ZnL(2) favors the ALD reaction, as it carries the reaction forward.

  1. Phase distribution in horizontal gas-liquid two-phase bubbly flow

    Institute of Scientific and Technical Information of China (English)

    1999-01-01

    An investigation on phase distribution in air-water two-phaseflow in horizontal circular channel was conducted by using the double-sensor resistivity probe. The variations of phase distribution with variations ofgas and liquid volumetric fluxes were analyzed and the present data werecompared with some of other researcher's data and existing models. It wasfound there exists more complicated phase distribution pattern in horizontalflow system than in vertical flow. The radial local void fraction profilesare similar at the same measurement angle with various gas and liquid flowrates. However, an asymmetric profile can be observed at a given slice ofthe pipe cross-section.

  2. A model of the gas-phase chemistry of boron nitride CVC from BCl{sub 3} and NH{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Allendorf, M.D.; Melius, C.F.; Osterheld, T.H.

    1995-12-01

    The kinetics of gas-phase reactions occurring during the CVD of boron nitride (BN) from BCl{sub 3} and NH{sub 3} are investigated using an elementary reaction mechanism whose rate constants were obtained from theoretical predictions and literature sources. Plug-flow calculations using this mechanism predict that unimolecular decomposition of BCl{sub 3} is not significant under typical CVD conditions, but that some NH{sub 3} decomposition may occur, especially for deposition occurring at atmospheric pressure. Reaction of BCl{sub 3} with NH{sub 3} is rapid under CVD conditions and yields species containing both boron and nitrogen. One of these compounds, Cl{sub 2}BNH{sub 2}, is predicted to be a key gas-phase precursor to BN.

  3. Gas: A Neglected Phase in Remediation of Metals and Radionuclides

    Energy Technology Data Exchange (ETDEWEB)

    Denham, Miles E.; Looney, Brian B

    2005-09-28

    The gas phase is generally ignored in remediation of metals and radionuclides because it is assumed that there is no efficient way to exploit it. In the literal sense, all remediations involve the gas phase because this phase is linked to the liquid and solid phases by vapor pressure and thermodynamic relationships. Remediation methods that specifically use the gas phase as a central feature have primarily targeted volatile organic contaminants, not metals and radionuclides. Unlike many organic contaminants, the vapor pressure and Henry's Law constants of metals and radionuclides are not generally conducive to direct air stripping of dissolved contaminants. Nevertheless, the gas phase can play an important role in remediation of inorganic contaminants and provide opportunities for efficient, cost effective remediation. The objective here is to explore ways in which manipulation of the gas phase can be used to facilitate remediation of metals and radionuclides.

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

    Science.gov (United States)

    2016-04-01

    expressions that sensitivity analyses indicated were important. Addressing this issue through the application of computational - chemistry -based methods...Lin MC. Computational studies on the kinetics and mechanisms for NH3 reactions with ClOx (x = 0 - 4) radicals. Journal of Physical Chemistry A...ABSTRACT A (full) detailed, gas-phase, finite-rate chemical kinetics mechanism for representing the combustion- chemistry -associated ammonium

  5. The partitioning of Nitric Acid between the gas phase and condensed phase of aqueous sulfate aerosols.

    Science.gov (United States)

    Mentel, T. F.; Folkers, M.; Sebald, H.; Wahner, A.

    2001-12-01

    The heterogeneous hydrolysis of N2O_5 on aqueous aerosol surfaces is an important source of atmospheric HNO3. We generated HNO3 by heterogeneous hydrolysis of N2O_5 on aqueous ammonium and sodium sulfate aerosols and studied its partitioning between the gas phase and the aerosol phase. The experiments were performed in the large aerosol chamber at the FZ-Jülich at several relative humidities. Gas phase processes and the composition of the aerosols were monitored on-line simultaneously by FTIR spectroscopy and by Steam Jet Aerosol Collection/Ion Chromatography. The aerosol size distributions in the range of 20 nm to 5 μ m were measured by differential electromobility classification and by aerodynamic particle sizing. In the presence of aqueous bisulfate and sulfate aerosols a fast heterogeneous formation HNO3 is observed. (The reaction probability of N2O_5 is about 0.02.) In the case of the acidic bisulfate aerosols the major fraction of heterogeneously formed HNO3 resides in the gas phase. For neutral sulfate aerosols a significant fraction of HNO3 is taken up by the condensed phase of the aerosols. This leads to a distinctive growth of the aerosol population during the heterogeneous hydrolysis of N2O_5, which is observable in the number size distribution as well as in IR extinction measurements. The observed partitioning of HNO3 between gas phase and aqueous aerosol phase can be quantitatively understood by a Pitzer based thermodynamic model for salt solutions of high ionic strength. The model calculations and low resolution FTIR spectroscopy demonstrate that protonation of sulfate to bisulfate is the driving force for the uptake of HNO3 in neutral sulfate aerosols.

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

    Science.gov (United States)

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

    2005-03-01

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

  7. A thermodynamic model for calculating methane solubility, density and gas phase composition of methane-bearing aqueous fluids from 273 to 523 K and from 1 to 2000 bar

    Science.gov (United States)

    Duan, Zhenhao; Mao, Shide

    2006-07-01

    A thermodynamic model is presented to calculate methane solubility, liquid phase density and gas phase composition of the H 2O-CH 4 and H 2O-CH 4-NaCl systems from 273 to 523 K (possibly up to 573 K), from 1 to 2000 bar and from 0 to 6 mol kg -1 of NaCl with experimental accuracy. By a more strict theoretical approach and using updated experimental data, this model made substantial improvements over previous models: (1) the accuracy of methane solubility in pure water in the temperature range between 273 and 283 K is increased from about 10% to about 5%, but confirms the accuracy of the Duan model [Duan Z., Moller N., Weare J.H., 1992a. Prediction of methane solubilities in natural waters to high ionic strength from 0 to 250 °C and from 0 to 1600 bar. Geochim. Cosmochim. Acta56, 1451-1460] above 283 K up to 2000 bar; (2) the accuracy of methane solubility in the NaCl aqueous solutions is increased from >12% to about 6% on average from 273 K and 1 bar to 523 K and 2000 bar; (3) this model is able to calculate water content in the gas phase and liquid phase density, which cannot be calculated by previous models; and (4) it covers a wider range of temperature and pressure space. With a simple approach, this model is extended to predict CH 4 solubility in other aqueous salt solutions containing Na +, K +, Mg 2+, Ca 2+, Cl - and SO42-, such as seawater and geothermal brines, with excellent accuracy. This model is also able to calculate homogenization pressure of fluid inclusions (CH 4-H 2O-NaCl) and CH 4 solubility in water at gas-liquid-hydrate phase equilibrium. A computer code is developed for this model and can be downloaded from the website: www.geochem-model.org/programs.htm.

  8. Gas Turbine Engine Behavioral Modeling

    OpenAIRE

    Meyer, Richard T; DeCarlo, Raymond A.; Pekarek, Steve; Doktorcik, Chris

    2014-01-01

    This paper develops and validates a power flow behavioral model of a gas tur- bine engine with a gas generator and free power turbine. “Simple” mathematical expressions to describe the engine’s power flow are derived from an understand- ing of basic thermodynamic and mechanical interactions taking place within the engine. The engine behavioral model presented is suitable for developing a supervisory level controller of an electrical power system that contains the en- gine connected to a gener...

  9. Gas-liquid two-phase flows in double inlet cyclones for natural gas separation

    DEFF Research Database (Denmark)

    Yang, Yan; Wang, Shuli; Wen, Chuang

    2017-01-01

    The gas-liquid two-phase flow within a double inlet cyclone for natural gasseparation was numerically simulated using the discrete phase model. The numericalapproach was validated with the experimental data, and the comparison resultsagreed well with each other. The simulation results showed......-outlet. The swirling flow was concentric dueto the design of the double inlet for the cyclonic separator, which greatly improvedthe separating efficiency. The separating efficiency was greater than 90% with theparticle diameter of more than 100 μm....

  10. Diffusion in the gas phase: the effects of ambient pressure and gas composition.

    Science.gov (United States)

    Paganelli, C V; Rahn, A A; Wangensteen, O D

    1975-12-01

    Gas transport across the pores of a hen's egg shell occurs by a process of diffusion in the gas phase and for any particular gas depends upon its diffusion coefficient and the pore geometry. The egg shell is thus a convenient model for measuring the diffusive permeability of the shell to a given gas species when its diffusion coefficient is altered by either a change in ambient pressure or by changing the second gas in the diffusion pathway. In this study the permeability of the shell to water vapor and O2 was inversely proportional to ambient pressures over the range of .06 to 8 atmospheres' absolute (ata). The permeability of the shell to water vapor in a He environment (KH20, He) was 2.4 times KH20, air. If KO2, N2 is taken as unity, the permeabilities of the shell to O2 in He, Ar, CO2 and SF6 are 3.38, 0.95, 0.88, and 0.52, respectively. The results are interpreted in terms of the Chapman-Enskog equation, from which binary diffusion coefficients can be predicted for given gas pairs and ambient pressures. These results also provide explantations for the structural modification of egg shells in altitude-adapted chickens, and for the reduced insensible water loss in man at high ambient pressure.

  11. Hydrocarbon radical thermochemistry: Gas-phase ion chemistry techniques

    Energy Technology Data Exchange (ETDEWEB)

    Ervin, Kent M. [Univ. of Nevada, Reno, NV (United States)

    2014-03-21

    Final Scientific/Technical Report for the project "Hydrocarbon Radical Thermochemistry: Gas-Phase Ion Chemistry Techniques." The objective of this project is to exploit gas-phase ion chemistry techniques for determination of thermochemical values for neutral hydrocarbon radicals of importance in combustion kinetics.

  12. Gas-phase infrared photodissociation spectroscopy of cationic polyaromatic hydrocarbons

    NARCIS (Netherlands)

    Oomens, J.; van Roij, A. J. A.; Meijer, G.; von Helden, G.

    2000-01-01

    Infrared spectra of gas-phase cationic naphthalene, phenanthrene, anthracene, and pyrene are recorded in the 500-1600 cm(-1) range using multiphoton dissociation in an ion trap. Gas-phase polyaromatic hydrocarbons are photoionized by an excimer laser and stored in a quadrupole ion trap. Subsequent i

  13. Modelling gas markets - a survey

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-12-31

    This report reviews research of relevance to the analysis of present and future developments of the European natural gas market. The research activities considered are confined to (1) numerical models for gas markets, (2) analyses of energy demand, and (3) analyses of behaviour and cost structures in the transmission and distribution sector. Most of the market models are strictly micro economic and assume perfect competition or a game-theoretical equilibrium. They use sophisticated solution concepts, but very simplified specifications of supply and demand functions. Most of the research on demand is econometric analyses. These have more detailed model specification than have the aggregated market models. It is found, however, that the econometric literature based on neo-classical economics has not yielded unambiguous results and the specifications disregard important real world aspects of gas demand. The section on demand concludes that the extent of the gas grid is an important determinant for gas demand, but there has been virtually no research on what determines this variable. Data about transmission and distribution of gas in Europe is scarce and only a few non-econometric and virtually no econometric analyses are available. However, some conclusions can be made from relevant North American literature: (1) there has been significant autonomous technical progress in the transmission industry, (2) distribution costs strongly depend on geographical and other conditions, and (3) ownership, whether private or public, may be important for distribution costs and pricing policies. 56 refs., 3 figs., 1 tab.

  14. Gas-Filled Capillary Model

    Science.gov (United States)

    Steinhauer, L. C.; Kimura, W. D.

    2006-11-01

    We have developed a 1-D, quasi-steady-state numerical model for a gas-filled capillary discharge that is designed to aid in selecting the optimum capillary radius in order to guide a laser beam with the required intensity through the capillary. The model also includes the option for an external solenoid B-field around the capillary, which increases the depth of the parabolic density channel in the capillary, thereby allowing for propagation of smaller laser beam waists. The model has been used to select the parameters for gas-filled capillaries to be utilized during the Staged Electron Laser Acceleration — Laser Wakefield (STELLA-LW) experiment.

  15. Recent Results on Fast Flow Gas-Phase Partial Oxidation of Lower Alkanes

    Institute of Scientific and Technical Information of China (English)

    Vladimir S. Arutyunov

    2004-01-01

    Recent experimental results and kinetic modeling of fast flow gas-phase oxidation of methane and other lower alkanes to methanol and other oxygenates are discussed, alongside with prospects and possible areas for applications of the processes.

  16. Geochemical modeling of magmatic gas scrubbing

    Directory of Open Access Journals (Sweden)

    B. Gambardella

    2005-06-01

    Full Text Available The EQ3/6 software package, version 7.2 was successfully used to model scrubbing of magmatic gas by pure water at 0.1 MPa, in the liquid and liquid-plus-gas regions. Some post-calculations were necessary to account for gas separation effects. In these post-calculations, redox potential was considered to be fixed by precipitation of crystalline a-sulfur, a ubiquitous and precocious process. As geochemical modeling is constrained by conservation of enthalpy upon water-gas mixing, the enthalpies of the gas species of interest were reviewed, adopting as reference state the liquid phase at the triple point. Our results confirm that significant emissions of highly acidic gas species (SO2(g, HCl(g, and HF(g are prevented by scrubbing, until dry conditions are established, at least locally. Nevertheless important outgassing of HCl(g can take place from acid, HCl-rich brines. Moreover, these findings support the rule of thumb which is generally used to distinguish SO2-, HCl-, and HF-bearing magmatic gases from SO2-, HCl-, and HF-free hydrothermal gases.

  17. Structure and chemistry of the heteronuclear oxo-cluster [VPO4]•+: a model system for the gas-phase oxidation of small hydrocarbons.

    Science.gov (United States)

    Dietl, Nicolas; Wende, Torsten; Chen, Kai; Jiang, Ling; Schlangen, Maria; Zhang, Xinhao; Asmis, Knut R; Schwarz, Helmut

    2013-03-06

    The heteronuclear oxo-cluster [VPO4](•+) is generated via electrospray ionization and investigated with respect to both its electronic structure as well as its gas-phase reactivity toward small hydrocarbons, thus permitting a comparison to the well-known vanadium-oxide cation [V2O4](•+). As described in previous studies, the latter oxide exhibits no or just minor reactivity toward small hydrocarbons, such as CH4, C2H6, C3H8, n-C4H10, and C2H4, while substitution of one vanadium by a phosphorus atom yields the reactive [VPO4](•+) ion; the latter brings about oxidative dehydrogenation (ODH) of saturated hydrocarbons, e.g., propane and butane as well as oxygen-atom transfer (OAT) to unsaturated hydrocarbons, e.g. ethene, at thermal conditions. Further, the gas-phase structure of [VPO4](•+) is determined by IR photodissociation spectroscopy and compared to that of [V2O4](•+). DFT calculations help to elucidate the reaction mechanism. The results underline the crucial role of phosphorus in terms of C-H bond activation of hydrocarbons by mixed VPO clusters.

  18. Formation of complex organic molecules in cold objects: the role of gas-phase reactions

    Science.gov (United States)

    Balucani, Nadia; Ceccarelli, Cecilia; Taquet, Vianney

    2015-04-01

    While astrochemical models are successful in reproducing many of the observed interstellar species, they have been struggling to explain the observed abundances of complex organic molecules. Current models tend to privilege grain surface over gas-phase chemistry in their formation. One key assumption of those models is that radicals trapped in the grain mantles gain mobility and react on lukewarm ( ≳ 30 K) dust grains. Thus, the recent detections of methyl formate (MF) and dimethyl ether (DME) in cold objects represent a challenge and may clarify the respective role of grain-surface and gas-phase chemistry. We propose here a new model to form DME and MF with gas-phase reactions in cold environments, where DME is the precursor of MF via an efficient reaction overlooked by previous models. Furthermore, methoxy, a precursor of DME, is also synthesized in the gas phase from methanol, which is desorbed by a non-thermal process from the ices. Our new model reproduces fairly well the observations towards L1544. It also explains, in a natural way, the observed correlation between DME and MF. We conclude that gas-phase reactions are major actors in the formation of MF, DME and methoxy in cold gas. This challenges the exclusive role of grain-surface chemistry and favours a combined grain-gas chemistry.

  19. Modelling phase equilibria for acid gas mixtures using the CPA equation of state. Part V: Multicomponent mixtures containing CO2 and alcohols

    DEFF Research Database (Denmark)

    Tsivintzelis, Ioannis; Kontogeorgis, Georgios M.

    2015-01-01

    to the model. In this direction, CPA results were obtained using various approaches, i.e. different association schemes for pure CO2 (assuming that it is a non-associating compound, or that it is a self-associating fluid with two, three or four association sites) and different possibilities for modelling...... of studies [Tsivintzelis et al. Fluid Phase Equilib. 306 (2011) 38-56, J. Chem. Eng. Data 59 (2014) 2955-2972, Fluid Phase Equilib. 397 (2015) 1-17], reveals that the best approaches are those where the cross-association (solvation) of CO2 with alcohols and water is explicitly accounted for or alternatively...

  20. Gamma-ray spectra of hexane in gas phase and liquid phase

    CERN Document Server

    Ma, Xiaoguang

    2012-01-01

    Theoretical gamma-ray spectra of molecule hexane have been calculated and compared with the experimental results in both gas (Surko et al, 1997) and liquid (Kerr et al, 1965) phases. The present study reveals that in gas phase not all valence electrons of hexane exhibit the same probability to annihilate a positron. Only the positrophilic electrons in the valence space dominate the gamma-ray spectra, which are in good agreement with the gas phase measurement. When hexane is confined in liquid phase, however, the intermolecular interactions ultimately eliminate the free molecular orientation and selectivity for the positrophilic electrons in the gas phase. As a result, the gamma-ray spectra of hexane become an averaged contribution from all valence electrons, which is again in agreement with liquid phase measurement. The roles of the positrophilic electrons in annihilation process for gas and liquid phases of hexane have been recognized for the first time in the present study.

  1. Thermodynamic Modeling of Natural Gas Systems Containing Water

    DEFF Research Database (Denmark)

    Karakatsani, Eirini K.; Kontogeorgis, Georgios M.

    2013-01-01

    with a heavy phase were previously obtained using cubic plus association (CPA) coupled with a solid phase model in the case of hydrates, for the binary systems of water–methane and water–nitrogen and a few natural gas mixtures. In this work, CPA is being validated against new experimental data, both water...... content and phase equilibrium data, and solid model parameters are being estimated for four natural gas main components (methane, ethane, propane, and carbon dioxide). Different tests for the solid model parameters are reported, including vapor-hydrate-equilibria (VHE) and liquid-hydrate-equilibria (LHE......As the need for dew point specifications remains very urgent in the natural gas industry, the development of accurate thermodynamic models, which will match experimental data and will allow reliable extrapolations, is needed. Accurate predictions of the gas phase water content in equilibrium...

  2. Perumusan Model Moneter Berdasarkan Perilaku Gas Ideal

    Directory of Open Access Journals (Sweden)

    Rachmad Resmiyanto

    2014-04-01

    Full Text Available Telah disusun sebuah model moneter yang berdasarkan perilaku gas ideal. Model disusun dengan menggunakan metode kias/analogi. Model moneter gas ideal mengiaskan jumlah uang beredar dengan volume gas, daya beli dengan tekanan gas dan produksi barang dengan suhu gas. Model ini memiliki formulasi yang berbeda dengan Teori Kuantitas Uang (Quantity Theory of Money yang dicetuskan oleh Irving Fisher, model moneter Marshal-Pigou dari Cambridge serta model moneter ala Keynes. Selama ini 3 model tersebut dianggap sebagai model yang mapan dalam teori moneter pada buku-buku teks ekonomi. Model moneter gas ideal dapat menjadi cara pandang baru terhadap sistem moneter.

  3. Gas-Liquid Flows and Phase Separation

    Science.gov (United States)

    McQuillen, John

    2004-01-01

    Common issues for space system designers include:Ability to Verify Performance in Normal Gravity prior to Deployment; System Stability; Phase Accumulation & Shedding; Phase Separation; Flow Distribution through Tees & Manifolds Boiling Crisis; Heat Transfer Coefficient; and Pressure Drop.The report concludes:Guidance similar to "A design that operates in a single phase is less complex than a design that has two-phase flow" is not always true considering the amount of effort spent on pressurizing, subcooling and phase separators to ensure single phase operation. While there is still much to learn about two-phase flow in reduced gravity, we have a good start. Focus now needs to be directed more towards system level problems .

  4. Modelling the Molecular Gas in NGC 6240

    CERN Document Server

    Tunnard, R; Garcia-Burillo, S; Carpio, J Graciá; Fuente, A; Tacconi, L; Neri, R; Usero, A

    2015-01-01

    We present the first observations of H$^{13}$CN$(1-0)$, H$^{13}$CO$^+(1-0)$ and SiO$(2-1)$ in NGC 6240, obtained with the IRAM PdBI. Combining a Markov Chain Monte Carlo (MCMC) code with Large Velocity Gradient (LVG) modelling we derive posterior probability density functions (pdfs) for the dense gas parameters, including mass$-$luminosity conversion factors, finding a large amount of dense molecular gas $(\\sim10^{10}M_\\odot)$ in cold, dense clouds ($T_k\\sim10$ K, $n_{{\\rm H}_2}\\sim10^6$ cm$^{-3}$) with a small volume filling factor $(<0.002)$. Including literature CO data we present simultaneously fitted multi-species, two phase models which spontaneously separate into a hot, diffuse phase ($\\log_{10}\\left(T_k / [{\\rm K}]\\right) = 3.2^{3.3}_{3.1}$, $\\log_{10}\\left(n_{{\\rm H}_2} / [{\\rm cm}^{-3}]\\right)=3.6^{3.8}_{3.5}$) and a cold, dense phase ($\\log_{10}\\left(T_k / [{\\rm K}]\\right) = 0.9^{0.9}_{0.8}$, $\\log_{10}\\left(n_{{\\rm H}_2} / [{\\rm cm}^{-3}]\\right)=6.6^{6.8}_{6.3}$). A restricted three phase model...

  5. An Ammonium Dinitramide Combustion Model with Coupled Condensed-Gas Phase Kinetics Mechanism%耦合凝相-气相动力学机理的二硝酰胺铵燃烧模型

    Institute of Scientific and Technical Information of China (English)

    段毅; 刘宇

    2009-01-01

    为了研究二硝酰胺铵ADN(Ammonium Dinitramide)固体推进剂燃烧物理化学过程并预测其燃烧特性,建立一个耦合凝相-气相动力学机理的ADN燃烧模型.该模型基于凝相与气相的总连续方程、组元连续方程、能量守恒方程及有限速率化学动力学方程而建立,并引入多组元系统状态方程封闭方程组.模型中包含34种组元,个固相(凝相)ADN分解总化学反应和165个气相细节(基元)化学反应,并使用以温度函数表示的物性参数进行计算.应用气相燃烧模型财0.6 MPa下ADN燃烧火焰温度、组元摩尔浓度分布进行预测;应用耦合凝相-气相的燃烧模型对O.2 MPa~36 MPa压强区域内柱状端燃ADN推进剂燃速、燃烧表面温度进行预测,计算结果与文献报道试验数据较吻合.说明该燃烧模型能够较准确描述ADN气相燃烧波结构和ADN同体推进剂燃速特性.%A numerical calculation model with coupled eondensed-gas phase kinetics mechanism was developed to study the physi-cal and chemical processes involved in ADN combustion and predict the characteristics of commotion wave. The model was based on the conservation equations of muss, specics concentration and energy for both condemed phase and gas phase, and takes into account finite-rate chemical kinetics and real thermophysical properties. At last, the equation of state for a multicomponent system was employed to close the equations. A chemical kinetics scheme, containing totally 34 species, ! global ADN decomposition reaction in condensed phase and 165 detailed reactions in gas phase, was established and employed in the model. The gas phase mechanism model was applied to predict species mole fraction profiles and temperature profiles in ADN gas phase flame at 0.6MPa. The coupled condensed-gas phase mechanism was employed to predict ADN monopellant burning rate and burning surface temperature at pressure, range of 0.2 ~ 36 MPa. The agreements between calculation

  6. Clean and highly ordered graphene synthesized in the gas phase.

    Science.gov (United States)

    Dato, Albert; Lee, Zonghoon; Jeon, Ki-Joon; Erni, Rolf; Radmilovic, Velimir; Richardson, Thomas J; Frenklach, Michael

    2009-10-28

    We report that the substrate-free gas-phase graphene synthesis method produces clean and highly ordered graphene sheets that are similar in quality to the graphene obtained through the mechanical exfoliation of highly oriented pyrolytic graphite.

  7. Mixed Stationary Liquid Phases for Gas-Liquid Chromatography.

    Science.gov (United States)

    Koury, Albert M.; Parcher, Jon F.

    1979-01-01

    Describes a laboratory technique for use in an undergraduate instrumental analysis course that, using the interpretation of window diagrams, prepares a mixed liquid phase column for gas-liquid chromatography. A detailed procedure is provided. (BT)

  8. Optically-Based Diagnostics for Gas-Phase Laser Development

    Science.gov (United States)

    2010-08-01

    Phase Laser Development Acknowledgement of Support and Disclaimer This material is based upon work supported by Air Force Office of Scientific...00-2010 4. TITLE AND SUBTITLE Optically-Based Diagnostics for Gas-Phase Laser Development 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM...Sciences Inc. Role of Optical Diagnostics in High Energy Gas Laser Development  Chemically rich, energetic, reacting flow with competing phenomena

  9. Electron spectrometer for gas-phase spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Bozek, J.D.; Schlachter, A.S. [Ernest Orlando Lawrence Berkeley National Lab., CA (United States)

    1997-04-01

    An electron spectrometer for high-resolution spectroscopy of gaseous samples using synchrotron radiation has been designed and constructed. The spectrometer consists of a gas cell, cylindrical electrostatic lens, spherical-sector electron energy analyzer, position-sensitive detector and associated power supplies, electronics and vacuum pumps. Details of the spectrometer design are presented together with some representative spectra.

  10. Modeling biogenic gas bubbles formation and migration in coarse sand

    Science.gov (United States)

    Ye, S.

    2011-12-01

    Shujun Ye Department of Hydrosciences, School of Earth Sciences and Engineering, Nanjing University, Nanjing 210093, China; sjye@nju.edu.cn Brent E. Sleep Department of Civil Engineering, University of Toronto, Toronto, ON, M5S 1A4 CANADA; sleep@ecf.utoronto.ca Methane gas generation in porous media was investigated in an anaerobic two-dimensional sand-filled cell. Inoculation of the lower portion of the cell with a methanogenic culture and addition of methanol to the bottom of the cell led to biomass growth and formation of a gas phase. The formation, migration, distribution and saturation of gases in the cell were visualized by the charge-coupled device (CCD) camera. Gas generated at the bottom of the cell in the biologically active zone moved upwards in discrete fingers, so that gas phase saturations (gas-filled fraction of void space) in the biologically active zone at the bottom of the cell did not exceed 40-50%, while gas accumulation at the top of the cell produced gas phase saturations as high as 80%. Macroscopic invasion percolation (MIP) at near pore scale[Glass, et al., 2001; Kueper and McWhorter, 1992]was used to model gas bubbles growth in porous media. The nonwetting phase migration pathway can be yielded directly by MIP. MIP was adopted to simulate the expansion, fragmentation, and mobilization of gas clusters in the cell. The production of gas, and gas phash saturations were simulated by a continuum model - compositional simulator (COMPSIM) [Sleep and Sykes, 1993]. So a combination of a continuum model and a MIP model was used to simulate the formation, fragmentation and migration of biogenic gas bubbles. Key words: biogenic gas; two dimensional; porous media; MIP; COMPSIM

  11. Multisite Interactions in Lattice-Gas Models

    Science.gov (United States)

    Einstein, T. L.; Sathiyanarayanan, R.

    For detailed applications of lattice-gas models to surface systems, multisite interactions often play at least as significant a role as interactions between pairs of adatoms that are separated by a few lattice spacings. We recall that trio (3-adatom, non-pairwise) interactions do not inevitably create phase boundary asymmetries about half coverage. We discuss a sophisticated application to an experimental system and describe refinements in extracting lattice-gas energies from calculations of total energies of several different ordered overlayers. We describe how lateral relaxations complicate matters when there is direct interaction between the adatoms, an issue that is important when examining the angular dependence of step line tensions. We discuss the connector model as an alternative viewpoint and close with a brief account of recent work on organic molecule overlayers.

  12. A novel molecular distance edge vector as applied to chemical modeling of quantitative structure-retention relationships: Various gas chromatographic retention behaviors of polychlorinated dibenzo-furans on different polarity-varying stationary phases

    Institute of Scientific and Technical Information of China (English)

    DENG Hong; HUANG Ping; HU Yinyu; YE Nancy; LI Zhiliang

    2005-01-01

    Based on the identical group as a pseudo atom instead of a typical atom, a novel modified molecular distance-edge (MDE) vector μ was developed in our laboratory to characterize chemical structure of polychlorinated dibenzofurans (PCDFs) congeners and/or isomers. Quantitative structure-retention relationships (QSRRs) between the new VMDE parameters and gas chromatographic (GC) retention behavior of PCDFs were then generated by multiple linear regression (MLR) method for non-polar, moderately polar, and polar stationary phases. Four excellent models with high correlation coefficients, R=0.984-0.995, were proposed for non-polar columns (DB-5, SE-54, OV-101). For the moderately polar columns (OV-1701), the correlation coefficient of the developed good model is only 0.958. For the polar columns (SP-2300), the QSRR model is poor with R=0.884. Then cross validation with leave-one out of procedure (CV) is performed in high correlation with the non-polar (Rcv=992-0.974) and weakly polar (Rcv=921) columns and in little correlation (Rcv=0.834) with the polar columns. These results show that the new μ vector is suitable for describing the retention behaviors of PCDFs on non-polar and moderately polar stationary phases and not for the various gas chromatographic retention behaviors of PCDFs on the different polarity-varying stationary phases.

  13. Reflection and transmission of bottom simulating reflectors in gas hydrate-bearing sediments: Two-phase media models%天然气水合物似海底反射层(BSR)AVA特征:双相介质模型

    Institute of Scientific and Technical Information of China (English)

    麻纪强; 耿建华

    2008-01-01

    The bottom simulating reflector (BSR) in gas hydrate-bearing sediments is a physical interface which is composed of solid, gas, and liquid and is influenced by temperature and pressure. Deep sea floor sediment is a porous, unconsolidated, fluid saturated media. Therefore, the reflection and transmission coefficients computed by the Zoeppritz equation based on elastic media do not match reality. In this paper, a two-phase media model is applied to study the reflection and transmission at the bottom simulating reflector in order to find an accurate wave propagation energy distribution and the relationship between reflection and transmission and fluid saturation on the BSR. The numerical experiments show that the type I compressional (fast) and shear waves are not sensitive to frequency variation and the velocities change slowly over the whole frequency range. However, type II compressional (slow) waves are more sensitive to frequency variation and the velocities change over a large range. We find that reflection and transmission coefficients change with the amount of hydrate and free gas. Frequency, pore fluid saturation, and incident angle have different impacts on the reflection and transmission coefficients. We can use these characteristics to estimate gas hydrate saturation or detect lithological variations in the gas hydrate-bearing sediments.

  14. Nuclear Liquid-Gas Phase Transition: Experimental Signals

    Science.gov (United States)

    D'Agostino, M.; Bruno, M.; Gulminelli, F.; Cannata, F.; Chomaz, Ph.; Casini, G.; Geraci, E.; Gramegna, F.; Moroni, A.; Vannini, G.

    2005-03-01

    The connection between the thermodynamics of charged finite nuclear systems and the asymptotically measured partitions in heavy ion collisions is discussed. Different independent signals compatible with a liquid-to-gas-like phase transition are reported. In particular abnormally large fluctuations in the measured observables are presented as a strong evidence of a first order phase transition with negative heat capacity.

  15. Nuclear liquid-gas phase transition: Experimental signals

    Energy Technology Data Exchange (ETDEWEB)

    D' Agostino, M. [Dipartimento di Fisica and INFN, Bologna (Italy); Bruno, M. [Dipartimento di Fisica and INFN, Bologna (Italy); Gulminelli, F. [LPC Caen (IN2P3-CNRS/ISMRA et Universite), F-14050 Caen Cedex (France); Cannata, F. [Dipartimento di Fisica and INFN, Bologna (Italy); Chomaz, Ph. [GANIL, DSM-CEA/IN2P3-CNRS (France); Casini, G. [INFN Sezione di Firenze (Italy); Geraci, E. [Dipartimento di Fisica and INFN, Bologna (Italy); Gramegna, F. [INFN Laboratorio Nazionale di Legnaro (Italy); Moroni, A. [Dipartimento di Fisica and INFN, Milano (Italy); Vannini, G. [Dipartimento di Fisica and INFN, Bologna (Italy)

    2005-03-07

    The connection between the thermodynamics of charged finite nuclear systems and the asymptotically measured partitions in heavy ion collisions is discussed. Different independent signals compatible with a liquid-to-gas-like phase transition are reported. In particular abnormally large fluctuations in the measured observables are presented as a strong evidence of a first order phase transition with negative heat capacity.

  16. PDF model based on Langevin equation for polydispersed two-phase flows applied to a bluff-body gas-solid flow,

    CERN Document Server

    Minier, J P; Chibbaro, S

    2010-01-01

    The aim of the paper is to discuss the main characteristics of a complete theoretical and numerical model for turbulent polydispersed two-phase flows, pointing out some specific issues. The theoretical details of the model have already been presented [Minier and Peirano, Physics Reports, Vol. 352/1-3, 2001 ]. Consequently, the present work is mainly focused on complementary aspects, that are often overlooked and that require particular attention. In particular, the following points are analysed : the necessity to add an extra term in the equation for the velocity of the fluid seen in the case of twoway coupling, the theoretical and numerical evaluations of particle averages and the fulfilment of the particle mass-continuity constraint. The theoretical model is developed within the PDF formalism. The important-physical choice of the state vector variables is first discussed and the model is then expressed as a stochastic differential equation (SDE) written in continuous time (Langevin equations) for the veloci...

  17. Phase Transition in the Simplest Plasma Model

    CERN Document Server

    Iosilevskiy, Igor

    2009-01-01

    We have investigated the phase transition of the gas-liquid type, with an upper critical point, in a variant of the One Component Plasma model (OCP) that has a uniform but compressible compensating background. We have calculated the parameters of the critical and triple points, spinodals, and two-phase coexistence curves (binodals). We have analyzed the connection of this simplest plasma phase transition with anomalies in the spatial charge profiles of equilibrium non-uniform plasma in the local-density approximations of Thomas-Fermi or Poisson-Boltzmann-type.

  18. Gas phase toluene isopropylation over high silica mordenite

    Indian Academy of Sciences (India)

    Sreedevi Upadhyayula

    2010-07-01

    Mordenite (HM) catalysts with three different Si/Al ratios were compared for their activity and selectivities in gas phase toluene isopropylation with isopropanol. Catalyst with Si/Al ratio 44.9 offered better cumene selectivity, hence, it was chosen for detailed kinetic investigations. The influence of various process parameters like temperature, time-on-stream, weight hourly space velocity (WHSV), reactant mole ratio on this catalyst activity are discussed. The cymene selectivity was found to increase with reaction temperature and passed through a maximum at 473 K. The deactivation with time-onstream is almost negligible. Lower isopropyl alcohol concentration in the feed improved cymene selectivity. The conversion and selectivity to cymenes were compared with those of the large pore beta catalyst. The rate constant and activation energy were found to be 7.34 m3/kg h and 41.84 kJ/mol, respectively using homogeneous kinetic model.

  19. Statistical Physics of Nanoparticles in the Gas Phase

    CERN Document Server

    Hansen, Klavs

    2013-01-01

    Thermal processes are ubiquitous and an understanding of thermal phenomena is essential for a complete description of the physics of nanoparticles, both for the purpose of modeling the dynamics of the particles and for the correct interpretation of experimental data. This book has the twofold aim to present coherently the relevant results coming from the recent scientific literature and to guide the readers through the process of deriving results, enabling them to explore the limits of the mathematical approximations and test the power of the method. The book is focused on the fundamental properties of nanosystems in the gas phase. For this reason there is a strong emphasis on microcanonical physics. Each chapter is enriched with exercises and 3 Appendices provide additional useful materials.

  20. Hybrid model for QCD deconfining phase boundary

    Science.gov (United States)

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

    2012-06-01

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

  1. Atomic and molecular physics in the gas phase

    Energy Technology Data Exchange (ETDEWEB)

    Toburen, L.H.

    1990-09-01

    The spatial and temporal distributions of energy deposition by high-linear-energy-transfer radiation play an important role in the subsequent chemical and biological processes leading to radiation damage. Because the spatial structures of energy deposition events are of the same dimensions as molecular structures in the mammalian cell, direct measurements of energy deposition distributions appropriate to radiation biology are infeasible. This has led to the development of models of energy transport based on a knowledge of atomic and molecular interactions process that enable one to simulate energy transfer on an atomic scale. Such models require a detailed understanding of the interactions of ions and electrons with biologically relevant material. During the past 20 years there has been a great deal of progress in our understanding of these interactions; much of it coming from studies in the gas phase. These studies provide information on the systematics of interaction cross sections leading to a knowledge of the regions of energy deposition where molecular and phase effects are important and that guide developments in appropriate theory. In this report studies of the doubly differential cross sections, crucial to the development of stochastic energy deposition calculations and track structure simulation, will be reviewed. Areas of understanding are discussed and directions for future work addressed. Particular attention is given to experimental and theoretical findings that have changed the traditional view of secondary electron production for charged particle interactions with atomic and molecular targets.

  2. Modelling of gas flow through metallic foams

    Energy Technology Data Exchange (ETDEWEB)

    Crosnier, S. [CEA Grenoble, Dept. de Thermohydraulique et de Physique, 38 (France); Riva, R. [CEA Cadarache, 13 - Saint Paul lez Durance (France); Bador, B.; Blet, V.

    2003-09-01

    The transport and distribution of gases (hydrogen at the anode and air at the cathode) and water over the front surfaces of the electrodes in contact with electrolyte membrane are of great importance for the enhancement of efficiency of the Proton Exchange Membrane Fuel Cells (PEMFC). The use of metallic foam as a flow distributor in comparison with grooved plate (formed by parallel channels) commonly used in commercial fuel cells may be advantageous since this porous material has a porosity close to unity and then high specific surface area. In fact, the potentially active surface area is generally considered to be almost equal to the front surface area of the electrodes. In order to ensure a homogeneous flow distribution all over the active surface of such devices, a good understanding of gas flow through these particular porous media is necessary. For that purpose, studying of two-phase flow (oxygen, hydrogen and water) through metallic foams must be undertaken. This is carried out in the present work but, in a first step, only for single-phase flow, since the behaviour of two-phase flow derives from the first one. Novels hydraulic models have then been developed in the literature these last years. However, these models do not take into account the viscous dissipation of the flow along the walls bordering the porous media. Unfortunately, metallic foam used as distributors in fuel cell have thigh thickness (of the order of the millimeter), that shedding a doubt on the validity of the latter assumption. In this paper, we review the different hydraulic models in order to discuss the relevance and the limits of each to describe single-phase flow through foams which could be used as distributor in a fuel cell. For that purpose, numerical solutions obtained using modified MC3D-REPO package originally developed for the modelling of multicomponent two-phase flows in granular porous media have been compared to experimental data measured on a dedicated hydraulic device

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

    Directory of Open Access Journals (Sweden)

    Tobias V. Pfeiffer

    2015-03-01

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

  4. 用扩散流动模型分析悬浮床内的气固两相向上流动%A Numerical Simulation of Gas-Particle Two-Phase Flow in a Suspension Bed Using Diffusion Flux Model

    Institute of Scientific and Technical Information of China (English)

    尚智; 杨瑞昌; FUKUDA Kenji; 钟勇; 巨泽建

    2003-01-01

    A mathematical model of two-dimensional turbulent gas-particle two-phase flow based on the modified diffusion flux model (DFM) and a numerical simulation method to analyze the gas-particle flow structures are developed. The modified diffusion flux model, in which the acceleration due to various forces is taken into account for the calculation of the diffusion velocity of particles, is applicable to the analysis of multi-dimensional gas-particle two-phase turbulent flow. In order to verify its accuracy and efficiency, the numerical simulation by DFM is compared with experimental studies and the prediction by κ-ε-κp two-fluid model, which shows a reasonable agreement. It is confirmed that the modified diffusion flux model is suitable for simulating the multi-dimensional gas-particle two-phase flow.

  5. Effect of counter current gas phase on liquid film

    Institute of Scientific and Technical Information of China (English)

    Shujuan LUO; Huaizhi LI; Weiyang FEI; Yundong WANG

    2009-01-01

    Liquid film flow is very important in many industrial applications. However, there are few reports about its characteristics on structured packings. Therefore, in this paper, liquid film phenomena were investigated experimentally to exploit new approaches for intensifying the performance of the structured packings. All experiments were performed at room temperature. Water and air were the working fluids. The effect of counter current gas phase on the liquid film was taken into consideration. A high speed camera, a non-intrusive measurement technique, was used. It is shown that both liquid and gas phases have strong effects on film characteristics. In the present work, liquid film width increased by 57% because of increasing liquid flow rate, while it decreased by 25% resulting from the counter current gas phase.

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

    DEFF Research Database (Denmark)

    Li, Bo; Sun, Zhiwei; Li, Zhongshan;

    2013-01-01

    homogeneous systems are required to characterize the gas-phase formation of alkali sulfates. We have measured the temperature and gas-phase concentrations of KCl and HCl, and detected the presence of aerosols in the post-flame region of a range of hydrocarbon flames seeded with KCl, with and without......The sulfation of KCl during biomass combustion has implications for operation and emissions: it reduces the rates of deposition and corrosion, it increases the formation of aerosols, and it leads to higher concentrations of HCl and lower concentrations of SO2 in the gas phase. Rigorously...... the addition of SO2. Dilution of the flame products with different amounts of N2 ensured post-flame temperatures in the range 950–1400K. In the absence of SO2, KCl levels were constant in the post-flame zone and no aerosols were formed, even at the lowest temperatures. In the presence of SO2, KCl was consumed...

  7. Gas phase chemical detection with an integrated chemical analysis system

    Energy Technology Data Exchange (ETDEWEB)

    CASALNUOVO,STEPHEN A.; FRYE-MASON,GREGORY CHARLES; KOTTENSTETTE,RICHARD; HELLER,EDWIN J.; MATZKE,CAROLYN M.; LEWIS,PATRICK R.; MANGINELL,RONALD P.; BACA,ALBERT G.; HIETALA,VINCENT M.

    2000-04-12

    Microfabrication technology has been applied to the development of a miniature, multi-channel gas phase chemical laboratory that provides fast response, small size, and enhanced versatility and chemical discrimination. Each analysis channel includes a sample preconcentrator followed by a gas chromatographic separator and a chemically selective surface acoustic wave detector array to achieve high sensitivity and selectivity. The performance of the components, individually and collectively, is described.

  8. Negative ion gas-phase chemistry of arenes.

    Science.gov (United States)

    Danikiewicz, Witold; Zimnicka, Magdalena

    2016-01-01

    Reactions of aromatic and heteroaromatic compounds involving anions are of great importance in organic synthesis. Some of these reactions have been studied in the gas phase and are occasionally mentioned in reviews devoted to gas-phase negative ion chemistry, but no reviews exist that collect all existing information about these reactions. This work is intended to fill this gap. In the first part of this review, methods for generating arene anions in the gas phase and studying their physicochemical properties and fragmentation reactions are presented. The main topics in this part are as follows: processes in which gas-phase arene anions are formed, measurements and calculations of the proton affinities of arene anions, proton exchange reactions, and fragmentation processes of substituted arene anions, especially phenide ions. The second part is devoted to gas-phase reactions of arene anions. The most important of these are reactions with electrophiles such as carbonyl compounds and α,β-unsaturated carbonyl and related compounds (Michael acceptors). Other reactions including oxidation of arene anions and halogenophilic reactions are also presented. In the last part of the review, reactions of electrophilic arenes with nucleophiles are discussed. The best known of these is the aromatic nucleophilic substitution (SN Ar) reaction; however, other processes that lead to the substitution of a hydrogen atom in the aromatic ring are also very important. Aromatic substrates in these reactions are usually but not always nitroarenes bearing other substituents in the ring. The first step in these reactions is the formation of an anionic σ-adduct, which, depending on the substituents in the aromatic ring and the structure of the attacking nucleophile, is either an intermediate or a transition state in the reaction path. In the present review, we attempted to collect the results of both experimental and computational studies of the aforementioned reactions conducted since the

  9. Revisiting a many-body model for water based on a single polarizable site: from gas phase clusters to liquid and air/liquid water systems.

    Science.gov (United States)

    Réal, Florent; Vallet, Valérie; Flament, Jean-Pierre; Masella, Michel

    2013-09-21

    We present a revised version of the water many-body model TCPE [M. Masella and J.-P. Flament, J. Chem. Phys. 107, 9105 (1997)], which is based on a static three charge sites and a single polarizable site to model the molecular electrostatic properties of water, and on an anisotropic short range many-body energy term specially designed to accurately model hydrogen bonding in water. The parameters of the revised model, denoted TCPE/2013, are here developed to reproduce the ab initio energetic and geometrical properties of small water clusters (up to hexamers) and the repulsive water interactions occurring in cation first hydration shells. The model parameters have also been refined to reproduce two liquid water properties at ambient conditions, the density and the vaporization enthalpy. Thanks to its computational efficiency, the new model range of applicability was validated by performing simulations of liquid water over a wide range of temperatures and pressures, as well as by investigating water liquid/vapor interfaces over a large range of temperatures. It is shown to reproduce several important water properties at an accurate enough level of precision, such as the existence liquid water density maxima up to a pressure of 1000 atm, the water boiling temperature, the properties of the water critical point (temperature, pressure, and density), and the existence of a "singularity" temperature at about 225 K in the supercooled regime. This model appears thus to be particularly well-suited for characterizing ion hydration properties under different temperature and pressure conditions, as well as in different phases and interfaces.

  10. Explicit Finite Element Modeling of Multilayer Composite Fabric for Gas Turbine Engine Containment Systems, Phase II. Part 2; Ballistic Impact Testing

    Science.gov (United States)

    Revilock, D. M.; Pereira, J. M.

    2009-01-01

    This report summarizes the ballistic impact testing that was conducted to provide validation data for the development of numerical models of blade-out events in fabric containment systems. The ballistic impact response of two different fiber materials - Kevlar(TradeName) 49 and Zylon(TradeName) AS (as spun) was studied by firing metal projectiles into dry woven fabric specimens using a gas gun. The shape, mass, orientation, and velocity of the projectile were varied and recorded. In most cases, the tests were designed so the projectile would perforate the specimen, allowing measurement of the energy absorbed by the fabric. The results for both Zylon and Kevlar presented here represent a useful set of data for the purposes of establishing and validating numerical models to predict the response of fabrics under conditions that simulate those of a jet engine blade-release situation. In addition, some useful empirical observations were made regarding the effects of projectile orientation and the relative performance of the different fabric materials.

  11. Gas-Liquid Two-Phase Axial Backmixing Through Structured Packing at Elevated Pressure

    Institute of Scientific and Technical Information of China (English)

    张鹏; 刘春江; 唐忠利; 袁希钢; 余国琮

    2003-01-01

    An experimental study of the extent of axial backmixing in both gas and liquid phases was conducted in a 150 mm ID column packed with Mellapak 250Y corrugated structured packing. The column was operated at pressures ranging from 0.3 MPa to 2.0 MPa with nitrogen and water flowing countercurrently through the packing.The amount of axial backmixing was experimentally evaluated by the pulse response techniques using hydrogen in gas phase and an aqueous solution of NaC1 in liquid phase as inert tracers. The response of the tracer was monitored by means of thermal conductivity in the gas phase and electrical conductance in the liquid phase. The experimentally determined residence time distribution (RTD) curves were interpreted in terms of the diffusion-type model. The results indicated that the axial backmixing in the gas increased notably with gas flowrate and slightly with operating pressure and liquid flowrate. The liquid-phase axial backmixing was an increasing function of both gas and liquid flowrates and insensitive to pressure. Various correlations were developed for reproducing the experimental mixing data. The agreement between experimental and correlated data appeared to be acceptable and within ±20% of difference.

  12. Enhancement of gas phase heat transfer by acoustic field application.

    Science.gov (United States)

    Komarov, Sergey; Hirasawa, Masahiro

    2003-06-01

    This study discusses a possibility for enhancement of heat transfer between solids and ambient gas by application of powerful acoustic fields. Experiments are carried out by using preheated Pt wires (length 0.1-0.15 m, diameter 50 and 100 micro m) positioned at the velocity antinode of a standing wave (frequency range 216-1031 Hz) or in the path of a travelling wave (frequency range 6.9-17.2 kHz). A number of experiments were conducted under conditions of gas flowing across the wire surface. Effects of sound frequency, sound strength, gas flow velocity and wire preheating temperature on the Nusselt number are examined with and without sound application. The gas phase heat transfer rate is enhanced with acoustic field strength. Higher temperatures result in a vigorous radiation from the wire surface and attenuate the effect of sound. The larger the gas flow velocity, the smaller is the effect of sound wave on heat transfer enhancement.

  13. Ionic liquids as stationary phases in gas chromatography--an LSER investigation of six commercial phases and some applications.

    Science.gov (United States)

    Weber, Waldemar; Andersson, Jan T

    2014-09-01

    The separation properties of six novel stationary phases for gas chromatography, commercially available from Sigma-Aldrich (Supelco) and based on ionic liquids (ILs), were investigated. The linear solvation energy relationship model (LSER) was used to describe the molecular interactions between these stationary phases and 30 solutes. The solutes belong to different groups of compounds, like haloalkanes, alcohols, ketones, aromatics, aliphatics, and others. A good description of different interactions, as described by the LSER model, could be achieved. The calculated values of system constants for the ionic liquid phases were compared with constants of commonly used standard phases like a 5 % phenyl/95 % dimethyl siloxane and a polyethylene glycol phase. The solute descriptors are in good agreement with those found by previous authors who have used the LSER model for 44 different ionic liquids as stationary phase. The experiments were carried out at two temperatures to evaluate the influence on the phase parameters and separation characteristics. The interactions of different functional groups with the IL phases are discussed. These novel IL phases are a promising replacement of or an addition to common polar phases. Based on the evaluated phase properties, several possibilities for applications of these novel phases are shown.

  14. Experimental Study on Vertical Dilute Phase Gas Conveying

    Institute of Scientific and Technical Information of China (English)

    景山; 王金福; 等

    2003-01-01

    An experimental study of vertical gas conveying Geldart-D powder as a dilute phase is performed in a pipe of length 22m and internal diameter 0.05m using a fluidized blow tank at gas velocity ranging from 5m ·s-1 to 13m·s-1 and loading ratio up to about 30.The characteristics of gas conveying,such as pressure drop,the choking velocity and the minimum primary velocity of the fluidized blow tank,are discussed in detail.

  15. Reactive intermediates in the gas phase generation and monitoring

    CERN Document Server

    Setser, D W

    2013-01-01

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

  16. Direct Numerical Simulation of biomass pyrolysis and combustion with gas phase reactions

    Science.gov (United States)

    Awasthi, A.; Kuerten, J. G. M.; Geurts, B. J.

    2016-09-01

    We present Direct Numerical Simulation of biomass pyrolysis and combustion in a turbulent channel flow. The model includes simplified models for biomass pyrolysis and char combustion along with a model for particle tracking. The gas phase is modelled as a mixture of reacting gas species. The gas-particle interactions for mass, momentum, and energy exchange are included by two-way coupling terms. The effect of two-way coupling on the conversion time of biomass particles is found noticeable for particle volume fractions > 10-5. We also observe that at constant volume fraction the effect of two-way coupling increases as the particle size is reduced, due to the higher total heat exchange area in case of smaller particles. The inclusion of gas phase homogeneous reactions in the DNS model decreases the biomass pyrolysis time due to higher gas temperatures. In contrast, including gas phase reactions increases the combustion time of biomass due to the lower concentration of oxygen at the particle surface.

  17. Recent progress of nuclear liquid gas phase transition

    Institute of Scientific and Technical Information of China (English)

    MA Yu-Gang; SHEN Wen-Qing

    2004-01-01

    Recent progress on nuclear liquid gas phase transition (LGPT) has been reviewed, especially for the signals of LGPT in heavy ion collisions. These signals include the power-law charge distribution, cluster emission rate, nuclear Zipf law, bimodality, the largest fluctuation of the fragments, △ -scaling, caloric curve, phase coexistence diagram, critical temperature, critical exponent analysis, negative specific heat capacity and spinodal instability etc. The systematic works of the authors on experimental and theoretical LGPT are also introduced.

  18. Organic nitrate and secondary organic aerosol yield from NO3 oxidation of β-pinene evaluated using a gas-phase kinetics/aerosol partitioning model

    Directory of Open Access Journals (Sweden)

    H.-P. Dorn

    2008-10-01

    Full Text Available The yields of organic nitrates and of secondary organic aerosol (SOA particle formation were measured for the reaction NO3+β-pinene under dry and humid conditions in the atmosphere simulation chamber SAPHIR at Research Center Jülich. These experiments were conducted at low concentrations of NO3 (NO3+N2O5β-pinene (peak~15 ppb, with no seed aerosol. SOA formation was observed to be prompt and substantial (~50% mass yield under both dry conditions and at 60% RH, and highly correlated with organic nitrate formation. The observed gas/aerosol partitioning of organic nitrates can be simulated using an absorptive partitioning model to derive an estimated vapor pressure of the condensing nitrate species of pvap~5×10−6 Torr (6.67×10−4 Pa, which constrains speculation about the oxidation mechanism and chemical identity of the organic nitrate. Once formed the SOA in this system continues to evolve, resulting in measurable aerosol volume decrease with time. The observations of high aerosol yield from NOx-dependent oxidation of monoterpenes provide an example of a significant anthropogenic source of SOA from biogenic hydrocarbon precursors. Estimates of the NO3+β-pinene SOA source strength for California and the globe indicate that NO3 reactions with monoterpenes are likely an important source (0.5–8% of the global total of organic aerosol on regional and global scales.

  19. Effect of liquid distribution on gas-water phase mass transfer in an unsaturated sand during infiltration

    Science.gov (United States)

    Imhoff, Paul T.; Jaffé, Peter R.

    1994-09-01

    Gas-water phase mass transfer was examined in a homogeneous sand with both the gas and water phase mobile: water was infiltrated from the top of the sand column while benzene-laden air flowed upward from the bottom. Mass-transfer limitations for this situation may be important for applications of bioventing, where water and nutrients are added at the ground surface simultaneously with induced air movement to carry oxygen and volatile organics to microbial populations. Gas- and water-phase samples indicate that gas-water phase mass transfer was sufficiently fast that equilibrium between gas and water phases was achieved at all sampling locations within the porous medium. Lower-bound estimates for the gas-water mass-transfer rate coefficient show that mass transfer was at least 10-40 times larger than predictions made from an empirical model developed for gas-water phase mass transfer in an identical porous medium. A water-phase tracer test demonstrates that water flow was much more uniform in this study than in those earlier experiments, which is a likely explanation for the differing rates of gas-water phase mass transfer. It is hypothesized that the liquid distribution in previous laboratory experiments was less uniform because of preferential flow paths due to wetting front instabilities. Gas-water phase mass-transfer rate coefficients reported in this investigation are for an ideal situation of uniform water infiltration: mass-transfer rates in field soils are expected to be significantly smaller.

  20. Mass Transfer Enhancement of Gas Absorption by Adding the Dispersed Organic Phases

    Institute of Scientific and Technical Information of China (English)

    张志刚; 许天行; 李文秀; 纪智玲; 许光荣

    2011-01-01

    Mass transfer enhancement of gas absorption by adding a dispersed organic phase has been studied in this work. Various dispersed organic phases (heptanol, octanol, isoamyl alcohol, heptane, octane, and isooctane) were tested respectively in the experiment. According to the theoretical model and experimental data, the overall volumetric mass transfer coefficient and enhancement factor were obtained under different dispersed organic phase volume fraction and stirring speed. The experimental results indicate that gas-liquid mass transfer is enhanced at different level by adding a dispersed organic phase. The best performance of enhancement were achieved with the dispersed organic phase volumetric fraction of 5% and under an intermediate stirring speed of 670 r·min^-1. Among the organic phases tested in the experiment, alcohols show better performance, which gave 20% higher enhance-ment of overall volumetric mass transfer coefficient than adding alkanes.

  1. Characteristics of three-phase internal loop airlift bioreactors with complete gas recirculation for non-Newtonian fluids.

    Science.gov (United States)

    Wen, Jianping; Jia, Xiaoqiang; Cheng, Xianrui; Yang, Peng

    2005-05-01

    Hydrodynamic and gas-liquid mass transfer characteristics, such as liquid velocity, gas holdup, solid holdup and gas-liquid volumetric mass transfer coefficient, in the riser and downcomer of the gas-liquid-solid three-phase internal loop airlift bioreactors with complete gas recirculation for non-Newtonian fluids, were investigated. A mathematical model for the description of flow behavior and gas-liquid mass transfer of these bioreactors was developed. The predicted results of this model agreed well with the experimental data.

  2. Unimolecular Gas-Phase Thermolysis of Ethyl Acetate

    DEFF Research Database (Denmark)

    Egsgaard, Helge; Carlsen, Lars

    1983-01-01

    The unimolecular gas-phase thermolysis of ethyl acetate has been investigated by the Flash-Vacuum-Thermolysis/Field-Ionization Mass Spectrometry (FVT/FI-MS) method in combination with Collision Activation (CA) mass spectrometry at 1253K. Two predominant reactions are observed: elimination...

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

    DEFF Research Database (Denmark)

    Carlsen, Lars; Egsgaard, Helge; Schaumann, Ernst

    1980-01-01

    The unimolecular gas-phase thermolytic decomposition of 1,1,3,3-tetramethyl-2-thiocarbonylcyclohexane S-oxide (3) has been studied as a function of temperature by a flash vacuum thermolysis (f.v.t.) technique. The products detected are the carbenes (4) and (5), the ketone (6), the keten (7), the ...

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

    DEFF Research Database (Denmark)

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

    2010-01-01

    Semivolatile organic compounds (SVOCs) are a major class of indoor pollutants. Understanding SVOC partitioning between the gas phase and settled dust is important for characterizing the fate of these species indoors and the pathways by which humans are exposed to them. Such knowledge also helps...

  5. The Dipeptide Ala-Gly in the Gas Phase

    Science.gov (United States)

    Bermúdez, Celina; Varela, Marcelino; Cabezas, Carlos; Peña, Isabel; Alonso, José L.

    2014-06-01

    The dipeptide Ala-Gly has been examined in gas phase by laser ablation molecular beam Fourier transform microwave (LA-MB-FTMW) spectroscopy in the frequency region 3-12 GHz. Three rotamers have been detected in the supersonic expansion. The quadrupole hyperfine structure of two 14N (I=1) nuclei has been totally resolved allowing the conclusive identification of one conformer.

  6. Experimental observables on nuclear liquid gas phase transition

    CERN Document Server

    Ma, Y G

    2006-01-01

    Progress on nuclear liquid gas phase transition (LGPT) or critical behavior has been simply reviewed and some signals of LGPT in heavy ion collisions, especially in NIMROD data, are focused. These signals include the power-law charge distribution, the largest fluctuation of the fragment observables, the nuclear Zipf law, caloric curve and critical exponent analysis etc.

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

    NARCIS (Netherlands)

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

    2015-01-01

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

  8. Gas-Phase IR Spectroscopy of Deprotonated Amino Acids

    NARCIS (Netherlands)

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

    2009-01-01

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

  9. A Hydrodynamic Model for Slug Frequency in Horizontal Gas-Liquid Two-Phase Flow%水平管气液两相弹状流液弹频率的水动力学新模型

    Institute of Scientific and Technical Information of China (English)

    刘磊; 孙贺东; 胡志华; 周芳德

    2003-01-01

    The prediction of slug frequency has important significance on gas-liquid two-phase flow. A hydrodynamic model was put forward to evaluate slug frequency for horizontal two-phase flow, based on the dependence of slug frequency on the frequency of unstable interfacial wave. Using air and water, experimental verification of the model was carried out in a large range of flow parameters. Six electrical probes were installed at different positions of a horizontal plexiglass pipe to detect slug frequency development. The pipe is 30 m long and its inner diameter is 24 mm. It is observed experimentally that the interfacial wave frequency at the inlet is about 1 to 3 times the frequency of stable slug. The slug frequencies predicted by the model fit well with Tronconi (1990) model and the experimental data. The combination of the hydrodynamic model and the experimental data results in a conclusion that the frequency of equilibrium liquid slug is approximately half the minimum frequency of interfacial wave.

  10. Gas-driven subharmonic waves in a vibrated two-phase granular material.

    Science.gov (United States)

    Matas, J-P; Uehara, J; Behringer, R P

    2008-04-01

    Vibrated powders exhibit striking phenomena: subharmonic waves, oscillons, convection, heaping, and even bubbling. We demonstrate novel rectangular profile subharmonic waves for vibrated granular material, that occur uniquely in the two-phase case of grains, and a fluid, such as air. These waves differ substantially from those for the gas-free case, exhibit different dispersion relations, and occur for specific shaking parameters and air pressure, understandable with gas-particle flow models. These waves occur when the gas diffusively penetrates the granular layer in a time comparable to the shaker period. As the pressure is lowered towards P =0, the granular-gas system exhibits a Knudsen regime. This instability provides an opportunity to quantitatively test models of two-phase flow.

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

    Science.gov (United States)

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

    2017-06-01

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

  12. Cationized Carbohydrate Gas-Phase Fragmentation Chemistry

    Science.gov (United States)

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

    2016-11-01

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

  13. Cationized Carbohydrate Gas-Phase Fragmentation Chemistry

    Science.gov (United States)

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

    2017-04-01

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

  14. Weak intermolecular interactions in gas-phase NMR

    CERN Document Server

    Garbacz, Piotr; Jackowski, Karol; Moszynski, Robert; Jaszunski, Michal

    2011-01-01

    Gas-phase NMR spectra demonstrating the effect of weak intermolecular forces on the NMR shielding constants of the interacting species are reported. We analyse the interaction of the molecular hydrogen isotopomers with He, Ne, and Ar, and the interaction in the He-CO_2 dimer. The same effects are studied for all these systems in the ab initio calculations. The comparison of the experimental and computed shielding constants is shown to depend strongly on the treatment of the bulk susceptibility effects, which determine in practice the pressure dependence of the experimental values. Best agreement of the results is obtained when the bulk susceptibility correction in rare gas solvents is evaluated from the analysis of the He-rare gas interactions, and when the shielding of deuterium in D_2-rare gas systems is considered.

  15. Gas-liquid phase separation in oppositely charged colloids: stability and interfacial tension.

    Science.gov (United States)

    Fortini, Andrea; Hynninen, Antti-Pekka; Dijkstra, Marjolein

    2006-09-07

    We study the phase behavior and the interfacial tension of the screened Coulomb (Yukawa) restricted primitive model (YRPM) of oppositely charged hard spheres with diameter sigma using Monte Carlo simulations. We determine the gas-liquid and gas-solid phase transitions using free energy calculations and grand-canonical Monte Carlo simulations for varying inverse Debye screening length kappa. We find that the gas-liquid phase separation is stable for kappasigmaMonte Carlo simulations. The interfacial tension decreases upon increasing the range of the interaction. In particular, we find that simple scaling can be used to relate the interfacial tension of the YRPM to that of the restricted primitive model, where particles interact with bare Coulomb interactions.

  16. Numerical Study of Void Fraction Distribution Propagation in Gas-Liquid Two-Phase Flow

    Institute of Scientific and Technical Information of China (English)

    YANG Jianhui; LI Qing; LU Wenqiang

    2005-01-01

    A dynamic propagation model was developed for waves in two-phase flows by assuming that continuity waves and dynamic waves interact nonlinearly for certain flow conditions. The drift-flux model is solved with the one-dimensional continuity equation for gas-liquid two-phase flows as an initial-boundary value problem solved using the characteristic-curve method. The numerical results give the void fraction distribution propagation in a gas-liquid two-phase flow which shows how the flow pattern transition occurs. The numerical simulations of different flow patterns show that the void fraction distribution propagation is determined by the characteristics of the drift-flux between the liquid and gas flows and the void fraction range. Flow pattern transitions begin around a void fraction of 0.27 and end around 0.58. Flow pattern transitions do not occur for very high void concentrations.

  17. Conformation of alkanes in the gas phase and pure liquids.

    Science.gov (United States)

    Thomas, Laura L; Christakis, Theodore J; Jorgensen, William L

    2006-10-26

    Monte Carlo (MC) statistical mechanics simulations have been carried out for the homologous alkane series of n-butane through n-dodecane in the gas phase and for the pure liquids at 298 K and 1 atm using the OPLS-AA force field. The study addresses potential cumulative deviations of computed properties and potential conformational differences between the gas phase and pure liquids, for example, from self-solvation in the gas phase. The average errors in comparison with experimental data for the computed densities and heats of vaporization are modest at 0.7% and 6.9%, respectively. Also, the invariant gas and liquid-phase results for average end-to-end distances and percentages of trans conformations for each nonterminal C-C bond assert that the conformer populations are not altered upon transfer from the gas phase to the pure liquid for the n-alkanes in this size range. Average end-to-end distances were also computed from the results of conformational searches and corroborated the MC findings. Quantitatively, the OPLS-AA result for the trans population of the C3-C4 bond in n-undecane is in close agreement with the findings from (13)C NMR experiments. Finally, previous work on determining the shortest n-alkane that does not have an all-trans global energy minimum has been extended. The smallest n-alkane with a hairpin geometry that is lower in energy than the all-trans conformer occurs for C(22)H(46) with OPLS-AA, though with a correction for GG sequences, the true turning point is likely in the C(16)-C(18) range.

  18. Highly Selective Continuous Gas-Phase Methoxycarbonylation of Ethylene with Supported Ionic Liquid Phase (SILP) Catalysts

    DEFF Research Database (Denmark)

    Khokarale, Santosh Govind; Garcia Suárez, Eduardo José; Fehrmann, Rasmus

    2017-01-01

    Supported ionic liquid phase (SILP) technology was applied for the first time to the Pd-catalyzed continuous, gas-phase methoxycarbonylation of ethylene to selectively produce methyl propanoate (MP) in high yields. The influence of catalyst and reaction parameters such as, for example, ionic liqu...

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

    DEFF Research Database (Denmark)

    Haumann, Marco; Dentler, Katharina; Joni, Joni;

    2007-01-01

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

  20. 文丘里管内气固两相流离散相仿真模型优化%Optimization of DPM simulation model of gas-solid two-phase flow in venturi tube

    Institute of Scientific and Technical Information of China (English)

    李红文; 张涛

    2014-01-01

    Aiming at the discrete phase model(DPM) simulation of gas-solid two-phase flow in Fluent , and taking the flow field in venturi tube as an example ,the optimization measures on the general DPM are proposed based on the analysis of gas flow field and forces acting on solid particles .These optimi-zation measures are taken from four aspects ,namely the reasonable choice of each force on particles , the gas inlet velocity model ,the particle drag model and the collision of particles with internal surface of pipeline ,so as to improve the simulation accuracy of general model on pipeline throttling with com-plex flow field .The optimization of general model is achieved by calling Fluent software related macro and compiling user defined function(UDF) program .The simulation of the venturi tube is carried out , and the results are compared with the data of national standard .It is verified that the accuracy of the optimized DPM model is significantly superior to that of the general DPM model .Besides ,the presen-ted optimization method is versatile for other pipeline with complex flow field and has engineering ap-plication value .%文章针对Fluent中气固两相流离散相模型(DPM )仿真,以文丘里管内流场为例,在结合气相流场分析与固相颗粒受力分析的基础上,提出DPM模型优化的4项措施,即从颗粒所受各个力的合理取舍、气相速度入口模型、颗粒曳力模型及颗粒碰壁关系4个方面进行优化,以提高通用模型对管道节流复杂流场问题仿真时的准确性。通用模型的优化通过调用Fluent相关宏并编制 UDF程序实现。对文丘里管的工况进行仿真模拟,并与国家标准中的数据进行对比,结果验证了优化DPM 模型的准确性明显优于通用DPM 模型。模型优化的方法对于其他类似的复杂流场工况具有通用性,具有工程实用价值。

  1. Formation of complex organic molecules in cold objects: the role of gas phase reactions

    CERN Document Server

    Balucani, Nadia; Taquet, Vianney

    2015-01-01

    While astrochemical models are successful in reproducing many of the observed interstellar species, they have been struggling to explain the observed abundances of complex organic molecules. Current models tend to privilege grain surface over gas phase chemistry in their formation. One key assumption of those models is that radicals trapped in the grain mantles gain mobility and react on lukewarm (>30 K) dust grains. Thus, the recent detections of methyl formate (MF) and dimethyl ether (DME) in cold objects represent a challenge and may clarify the respective role of grain surface and gas phase chemistry. We propose here a new model to form DME and MF with gas phase reactions in cold environments, where DME is the precursor of MF via an efficient reaction overlooked by previous models. Furthermore, methoxy, a precursor of DME, is also synthetized in the gas phase from methanol, which is desorbed by a non-thermal process from the ices. Our new model reproduces fairy well the observations towards L1544. It also...

  2. A Lattice-Gas Model of Microemulsions

    CERN Document Server

    Boghosian, B M; Emerton, A N; Boghosian, Bruce M.; Coveney, Peter V.; Emerton, Andrew N.

    1995-01-01

    We develop a lattice gas model for the nonequilibrium dynamics of microemulsions. Our model is based on the immiscible lattice gas of Rothman and Keller, which we reformulate using a microscopic, particulate description so as to permit generalisation to more complicated interactions, and on the prescription of Chan and Liang for introducing such interparticle interactions into lattice gas dynamics. We present the results of simulations to demonstrate that our model exhibits the correct phenomenology, and we contrast it with both equilibrium lattice models of microemulsions, and to other lattice gas models.

  3. Gas Phase Reactivity of Carboxylates with N-Hydroxysuccinimide Esters

    Science.gov (United States)

    Peng, Zhou; McGee, William M.; Bu, Jiexun; Barefoot, Nathan Z.; McLuckey, Scott A.

    2015-01-01

    N-hydroxysuccinimide (NHS) esters have been used for gas-phase conjugation reactions with peptides at nucleophilic sites, such as primary amines (N-terminus, ɛ-amine of lysine) or guanidines, by forming amide bonds through a nucleophilic attack on the carbonyl carbon. The carboxylate has recently been found to also be a reactive nucleophile capable of initiating a similar nucleophilic attack to form a labile anhydride bond. The fragile bond is easily cleaved, resulting in an oxygen transfer from the carboxylate-containing species to the reagent, nominally observed as a water transfer. This reactivity is shown for both peptides and non-peptidic species. Reagents isotopically labeled with O18 were used to confirm reactivity. This constitutes an example of distinct differences in reactivity of carboxylates between the gas phase, where they are shown to be reactive, and the solution phase, where they are not regarded as reactive with NHS esters.

  4. Cold flame on Biofilm - Transport of Plasma Chemistry from Gas to Liquid Phase

    Science.gov (United States)

    Kong, Michael

    2014-10-01

    One of the most active and fastest growing fields in low-temperature plasma science today is biological effects of gas plasmas and their translation in many challenges of societal importance such as healthcare, environment, agriculture, and nanoscale fabrication and synthesis. Using medicine as an example, there are already three FDA-approved plasma-based surgical procedures for tissue ablation and blood coagulation and at least five phase-II clinical trials on plasma-assisted wound healing therapies. A key driver for realizing the immense application potential of near room-temperature ambient pressure gas plasmas, commonly known as cold atmospheric plasmas or CAP, is to build a sizeable interdisciplinary knowledge base with which to unravel, optimize, and indeed design how reactive plasma species interact with cells and their key components such as protein and DNA. Whilst a logical objective, it is a formidable challenge not least since existing knowledge of gas discharges is largely in the gas-phase and therefore not directly applicable to cell-containing matters that are covered by or embedded in liquid (e.g. biofluid). Here, we study plasma inactivation of biofilms, a jelly-like structure that bacteria use to protect themselves and a major source of antimicrobial resistance. As 60--90% of biofilm is made of water, we develop a holistic model incorporating physics and chemistry in the upstream CAP-generating region, a plasma-exit region as a buffer for as-phase transport, and a downstream liquid region bordering the gas buffer region. A special model is developed to account for rapid chemical reactions accompanied the transport of gas-phase plasma species through the gas-liquid interface and for liquid-phase chemical reactions. Numerical simulation is used to illustrate how key reactive oxygen species (ROS) are transported into the liquid, and this is supported with experimental data of both biofilm inactivation using plasmas and electron spin spectroscopy (ESR

  5. Phase Diagram and Phase Separation of a Trapped Interacting Bose-Fermi Gas Mixture

    Institute of Scientific and Technical Information of China (English)

    MA Yong-Li

    2004-01-01

    @@ In six different regimes for a spatial phase diagram of a trapped interacting Bose-Fermi gas mixture at low temperatures, we present the conditions for the spatial demixing and separation of bosons and fermions. Starting from a semiclassically thermodynamic model for the local density functional of thermal bosons and fermions,the explicit analytical expressions for the fugacities of bosons and fermions are derived in different regimes by means of a first-order perturbation method in a local-density approximation. The critical values of the fermionboson interaction strength as a function of the fractional composition of fermions have a general feature: increase,extreme and decrease with increasing the fermionic composition slightly above Bose-Einstein critical temperature.

  6. Incorporating the molecular gas phase in galaxy-size numerical simulations: first applications in dwarf galaxies

    CERN Document Server

    Pelupessy, F I; Van der Werf, P P

    2006-01-01

    We present models of the evolution of the gaseous and stellar content of galaxies incorporating the formation of H_2 out of HI gas as part of such a model. We do so by formulating a subgrid model for gas clouds that uses well-known cloud scaling relations and solves for the HI-H_2 balance set by the H_2 formation on dust grains and its FUV-induced photodissociation by the temporally and spatially varying interstellar radiation field. This allows the seamless tracking of the evolution of the H_2 gas phase, its precursor Cold Neutral Medium (CNM) HI gas, simultaneously with the star formation. Our most important findings are: a) a significant dependence of the HI-H_2 transition and the resultant H_2 gas mass on the ambient metallicity and the H_2 formation rate, b) the important influence of the characteristic star formation timescale (regulating the ambient FUV radiation field) on the equilibrium H_2 gas mass and c) the possibility of a diffuse H_2 gas phase. Finally, we implement and briefly explore a novel a...

  7. Late time attractors of some varying Chaplygin gas cosmological models

    CERN Document Server

    Khurshudyan, M

    2015-01-01

    Varying Chaplygin gas is one of the dark fluids actively studied in modern cosmology. It does belong to the group of the fluids which has an explicitly given EoS. From the other hand phase space does contain all possible states of the system. Therefore, phase space analysis of the cosmological models does allow to understand qualitative behavior and estimate required characteristics of the models. Phase space analysis is a convenient approach to study a cosmological model, because we do not need to solve a system of differential equations for a given initial conditions, instead, we need to deal with appropriate algebraic equations. The goal of this paper is to find late time attractors for the cosmological models, where a varying Chaplygin gas is one of the components of the large sale universe. We will pay our attention to some non linear interacting models.

  8. A Mathematical Model of Coupled Gas Flow and Coal Deformation with Gas Diffusion and Klinkenberg Effects

    Science.gov (United States)

    Liu, Qingquan; Cheng, Yuanping; Zhou, Hongxing; Guo, Pinkun; An, Fenghua; Chen, Haidong

    2015-05-01

    The influence of gas diffusion behavior on gas flow and permeability evolution in coal seams is evaluated in this paper. Coalbed methane (CBM) reservoirs differ from conventional porous media and fractured gas reservoirs due to certain unique features, which lead to two distinct gas pressures: one in fractures and the other in the coal matrix. The latter pressure, also known as the sorption pressure, will be used in calculating sorption-based volume changes. The effective stress laws for single-porosity media is not suitable for CBM reservoirs, and the effective stress laws for multi-porosity media need to be applied. The realization of the above two points is based on the study of the two-phase state of gas migration (involving Fickian diffusion and Darcy flow) in a coal seam. Then, a general porosity and permeability model based on the P-M model is proposed to fit this phenomenon. Moreover, the Klinkenberg effect has been taken into account and set as a reference object. Finally, a coupled gas flow and coal deformation model is proposed and solved by using a finite element method. The numerical results indicate that the effects of gas diffusion behavior and Klinkenberg behavior can have a critical influence on the gas pressure, residual gas content, and permeability evolution during the entire methane degasification period, and the impacts of the two effects are of the same order of magnitude. Without considering the gas diffusion effect, the gas pressure and residual gas content will be underestimated, and the permeability will be overestimated.

  9. Uridine Nucleoside Thiation: Gas-Phase Structures and Energetics

    Science.gov (United States)

    Hamlow, Lucas; Lee, Justin; Rodgers, M. T.; Berden, Giel; Oomens, Jos

    2016-06-01

    The naturally occurring thiated uridine nucleosides, 4-thiouridine (s4Urd) and 2-thiouridine (s2Urd), play important roles in the function and analysis of a variety of RNAs. 2-Thiouridine and its C5 modified analogues are commonly found in tRNAs and are believed to play an important role in codon recognition possibly due to their different structure, which has been shown by NMR to be predominantly C3'-endo. 2-Thiouridine may also play an important role in facilitating nonenzymatic RNA replication and transcription. 4-Thiouridine is a commonly used photoactivatable crosslinker that is often used to study RNA-RNA and RNA-protein cross-linking behavior. Differences in the base pairing between uracil and 4-thiouracil with adenine and guanine are an important factor in their role as a cross linker. The photoactivity of s4Urd may also aid in preventing near-UV lethality in cells. An understanding of their intrinsic structure in the gas-phase may help further elucidate the roles these modified nucleosides play in the regulation of RNAs. In this work, infrared multiple photon dissociation (IRMPD) action spectra of the protonated forms of s2Urd and s4Urd were collected in the IR fingerprint region. Structural information is determined by comparison with theoretical linear IR spectra generated from density functional theory calculations using molecular modeling to generate low-energy candidate structures. Present results are compared with analogous results for the protonated forms of uridine and 2'-deoxyuridine as well as solution phase NMR data and crystal structures.

  10. Modeling phase equilibria for acid gas mixtures using the CPA equation of state. Part IV. Applications to mixtures of CO2 with alkanes

    DEFF Research Database (Denmark)

    Tsivintzelis, Ioannis; Ali, Shahid; Kontogeorgis, Georgios

    2015-01-01

    The thermodynamic properties of pure gaseous, liquid or supercritical CO2 and CO2 mixtures with hydrocarbons and other compounds such as water, alcohols, and glycols are very important in many processes in the oil and gas industry. Design of such processes requires use of accurate thermodynamic...

  11. Surface plasmon sensing of gas phase contaminants using optical fiber.

    Energy Technology Data Exchange (ETDEWEB)

    Thornberg, Steven Michael; White, Michael I.; Rumpf, Arthur Norman; Pfeifer, Kent Bryant

    2009-10-01

    Fiber-optic gas phase surface plasmon resonance (SPR) detection of several contaminant gases of interest to state-of-health monitoring in high-consequence sealed systems has been demonstrated. These contaminant gases include H{sub 2}, H{sub 2}S, and moisture using a single-ended optical fiber mode. Data demonstrate that results can be obtained and sensitivity is adequate in a dosimetric mode that allows periodic monitoring of system atmospheres. Modeling studies were performed to direct the design of the sensor probe for optimized dimensions and to allow simultaneous monitoring of several constituents with a single sensor fiber. Testing of the system demonstrates the ability to detect 70mTorr partial pressures of H{sub 2} using this technique and <280 {micro}Torr partial pressures of H{sub 2}S. In addition, a multiple sensor fiber has been demonstrated that allows a single fiber to measure H{sub 2}, H{sub 2}S, and H{sub 2}O without changing the fiber or the analytical system.

  12. Simulation of Water Level Fluctuations in a Hydraulic System Using a Coupled Liquid-Gas Model

    Directory of Open Access Journals (Sweden)

    Chao Wang

    2015-08-01

    Full Text Available A model for simulating vertical water level fluctuations with coupled liquid and gas phases is presented. The Preissmann implicit scheme is used to linearize the governing equations for one-dimensional transient flow for both liquid and gas phases, and the linear system is solved using the chasing method. Some classical cases for single liquid and gas phase transients in pipelines and networks are studied to verify that the proposed methods are accurate and reliable. The implicit scheme is extended using a dynamic mesh to simulate the water level fluctuations in a U-tube and an open surge tank without consideration of the gas phase. Methods of coupling liquid and gas phases are presented and used for studying the transient process and interaction between the phases, for gas phase limited in a chamber and gas phase transported in a pipeline. In particular, two other simplified models, one neglecting the effect of the gas phase on the liquid phase and the other one coupling the liquid and gas phases asynchronously, are proposed. The numerical results indicate that the asynchronous model performs better, and are finally applied to a hydropower station with surge tanks and air shafts to simulate the water level fluctuations and air speed.

  13. Gas-Phase Covalent And Non-Covalent Ion/ion Chemistry Of Biological Macromolecules

    OpenAIRE

    Stutzman, John Robert

    2013-01-01

    Gas-phase ion/ion chemistry involves the interaction of oppositely charged ions inside of the mass spectrometer. During this gas-phase chemistry, particle transfer (i.e., proton and electron) or synthesis can occur at rapid reaction rates. Particle transfer represents a mature area of ion/ion chemistry, while selective covalent modification represents a fairly new area of gas-phase chemistry. Gas-phase covalent chemistry is based on traditional solution phase organic chemistry. The work de...

  14. Numerical investigation of confined swirling gas-solid two phase jet

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    This paper presents a k-ε-kp multi-fluid model for simulating confined swirling gas-solid two phase jet comprised of particle-laden flow from a center tube and a swirling air stream entering the test section from the coaxial annular. A series of numerical simulations of the two-phase flow of 30 μm, 45 μm, 60 μm diameter particles respectively yielded results fitting well with published experimental data.

  15. Numerical Simulation of Swirling Gas-solid Two Phase Flow through a Pipe Expansion

    Institute of Scientific and Technical Information of China (English)

    Jin Hanhui; Xia Jun; Fan Jianren; Cen Kefa

    2001-01-01

    A k- ε -kp multi-fluid model is stated and adopted to simulate swirling gas-solid two phase flow. A particle-laden flow from a center tube and a swirling air stream from the coaxial annular enter the test section. A series of numerical simulations of the two-phase flow are performed based on 30 μ m, 45 μ m, 60 μ m diameter particles respectively. The results fit well with published experimental data.

  16. Numerical investigation of confined swirling gas-solid two phase jet

    Institute of Scientific and Technical Information of China (English)

    金晗辉; 夏钧; 樊建人; 岑可法

    2002-01-01

    This paper presents a k-e-kp multi-fluid model for simulating confined swirling gas-solid two phase jet comprised of particle-laden flow from a center tube and a swirling air stream entering the test section from the coaxial annular. A series of numerical simulations of the two-phase flow of 30μm, 45μm, 60μm diameter particles respectively yielded results fitting well with published experimental data.

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

    NARCIS (Netherlands)

    Waal, van de B.W.

    1999-01-01

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

  18. Why do disk galaxies present a common gas-phase metallicity gradient?

    Science.gov (United States)

    Chang, R.; Zhang, Shuhui; Shen, Shiyin; Yin, Jun; Hou, Jinliang

    2017-03-01

    CALIFA data show that isolated disk galaxies present a common gas-phase metallicity gradient, with a characteristic slope of -0.1dex/re between 0.3 and 2 disk effective radius re (Sanchez et al. 2014). Here we construct a simple model to investigate which processes regulate the formation and evolution.

  19. Viscous dissipative Chaplygin gas dominated homogenous and isotropic cosmological models

    CERN Document Server

    Pun, C S J; Mak, M K; Kovács, Z; Szabó, G M; Harko, T

    2008-01-01

    The generalized Chaplygin gas, which interpolates between a high density relativistic era and a non-relativistic matter phase, is a popular dark energy candidate. We consider a generalization of the Chaplygin gas model, by assuming the presence of a bulk viscous type dissipative term in the effective thermodynamic pressure of the gas. The dissipative effects are described by using the truncated Israel-Stewart model, with the bulk viscosity coefficient and the relaxation time functions of the energy density only. The corresponding cosmological dynamics of the bulk viscous Chaplygin gas dominated universe is considered in detail for a flat homogeneous isotropic Friedmann-Robertson-Walker geometry. For different values of the model parameters we consider the evolution of the cosmological parameters (scale factor, energy density, Hubble function, deceleration parameter and luminosity distance, respectively), by using both analytical and numerical methods. In the large time limit the model describes an acceleratin...

  20. Efimov-driven phase transitions of the unitary Bose gas.

    Science.gov (United States)

    Piatecki, Swann; Krauth, Werner

    2014-03-20

    Initially predicted in nuclear physics, Efimov trimers are bound configurations of three quantum particles that fall apart when any one of them is removed. They open a window into a rich quantum world that has become the focus of intense experimental and theoretical research, as the region of 'unitary' interactions, where Efimov trimers form, is now accessible in cold-atom experiments. Here we use a path-integral Monte Carlo algorithm backed up by theoretical arguments to show that unitary bosons undergo a first-order phase transition from a normal gas to a superfluid Efimov liquid, bound by the same effects as Efimov trimers. A triple point separates these two phases and another superfluid phase, the conventional Bose-Einstein condensate, whose coexistence line with the Efimov liquid ends in a critical point. We discuss the prospects of observing the proposed phase transitions in cold-atom systems.

  1. Modelling and Numerical Simulation of Gas Migration in a Nuclear Waste Repository

    CERN Document Server

    Bourgeat, Alain; Smai, Farid

    2010-01-01

    We present a compositional compressible two-phase, liquid and gas, flow model for numerical simulations of hydrogen migration in deep geological radioactive waste repository. This model includes capillary effects and the gas diffusivity. The choice of the main variables in this model, Total or Dissolved Hydrogen Mass Concentration and Liquid Pressure, leads to a unique and consistent formulation of the gas phase appearance and disappearance. After introducing this model, we show computational evidences of its adequacy to simulate gas phase appearance and disappearance in different situations typical of underground radioactive waste repository.

  2. Spectroscopic studies of cold, gas-phase biomolecular ions

    Science.gov (United States)

    Rizzo, Thomas R.; Stearns, Jaime A.; Boyarkin, Oleg V.

    While the marriage of mass spectrometry and laser spectroscopy is not new, developments over the last few years in this relationship have opened up new horizons for the spectroscopic study of biological molecules. The combination of electrospray ionisation for producing large biological molecules in the gas phase together with cooled ion traps and multiple-resonance laser schemes are allowing spectroscopic investigation of individual conformations of peptides with more than a dozen amino acids. Highly resolved infrared spectra of single conformations of such species provide important benchmarks for testing the accuracy of theoretical calculations. This review presents a number of techniques employed in our laboratory and in others for measuring the spectroscopy of cold, gas-phase protonated peptides. We show examples that demonstrate the power of these techniques and evaluate their extension to still larger biological molecules.

  3. Preconcentration in gas or liquid phases using adsorbent thin films

    Directory of Open Access Journals (Sweden)

    Antonio Pereira Nascimento Filho

    2006-03-01

    Full Text Available The possibility of preconcentration on microchannels for organic compounds in gas or liquid phases was evaluated. Microstructures with different geometries were mechanically machined using poly(methyl methacrylate - PMMA as substrates and some cavities were covered with cellulose. The surfaces of the microchannels were modified by plasma deposition of hydrophilic or hydrophobic films using 2-propanol and hexamethyldisilazane (HMDS, respectively. Double layers of HMDS + 2-propanol were also used. Adsorption characterization was made by Quartz Crystal Measurements (QCM technique using reactants in a large polarity range that showed the adsorption ability of the structures depends more on the films used than on the capillary phenomena. Cellulose modified by double layer film showed a high retention capacity for all gaseous compounds tested. However, structures without plasma deposition showed low retention capacity. Microchannels modified with double layers or 2-propanol plasma films showed higher retention than non-modified ones on gas or liquid phase.

  4. Gas-phase photocatalysis in μ-reactors

    DEFF Research Database (Denmark)

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

    2010-01-01

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

  5. Mathematical simulation of two-phase flow inside the physical model of continuous casting tundish: STUDY OF THE DAM SUBSTITUTION BY THE GAS CURT

    Directory of Open Access Journals (Sweden)

    Leonardo Neves

    2015-03-01

    Full Text Available Continuous casting is a solidification process, in which the knowledge about its variables is very important in order to produce steel with good quality. The tundish distributes the steel coming from the ladle to the metallurgical mold as the traditional function, besides, it also has some other important functions. Because of its importance in the process, this work aim to carry out studies on the steel flow in the tundish with two different configurations, with and without inert gas injection. A Computational Fluid Dynamic (CFD software were used to make the mathematical simulations making possible to note the difference in terms of the Residence Time Distribution curves (RTD curves, levels of turbulence and velocity profiles with or without inert gas injection

  6. Formation of complex organic molecules in cold objects: the role of gas phase reactions

    OpenAIRE

    Balucani, Nadia; Ceccarelli, Cecilia; Taquet, Vianney

    2015-01-01

    While astrochemical models are successful in reproducing many of the observed interstellar species, they have been struggling to explain the observed abundances of complex organic molecules. Current models tend to privilege grain surface over gas phase chemistry in their formation. One key assumption of those models is that radicals trapped in the grain mantles gain mobility and react on lukewarm (>30 K) dust grains. Thus, the recent detections of methyl formate (MF) and dimethyl ether (DME) ...

  7. Modeling of phased array transducers.

    Science.gov (United States)

    Ahmad, Rais; Kundu, Tribikram; Placko, Dominique

    2005-04-01

    Phased array transducers are multi-element transducers, where different elements are activated with different time delays. The advantage of these transducers is that no mechanical movement of the transducer is needed to scan an object. Focusing and beam steering is obtained simply by adjusting the time delay. In this paper the DPSM (distributed point source method) is used to model the ultrasonic field generated by a phased array transducer and to study the interaction effect when two phased array transducers are placed in a homogeneous fluid. Earlier investigations modeled the acoustic field for conventional transducers where all transducer points are excited simultaneously. In this research, combining the concepts of delayed firing and the DPSM, the phased array transducers are modeled semi-analytically. In addition to the single transducer modeling the ultrasonic fields from two phased array transducers placed face to face in a fluid medium is also modeled to study the interaction effect. The importance of considering the interaction effect in multiple transducer modeling is discussed, pointing out that neighboring transducers not only act as ultrasonic wave generators but also as scatterers.

  8. Full Phase Diagram of the Massive Gross-Neveu Model

    CERN Document Server

    Schnetz, O; Urlichs, K; Schnetz, Oliver; Thies, Michael; Urlichs, Konrad

    2006-01-01

    The massive Gross-Neveu model is solved in the large N limit at finite temperature and chemical potential. The scalar potential is given in terms of Jacobi elliptic functions. It contains three parameters which are determined by transcendental equations. Self-consistency of the scalar potential is proved. The phase diagram for non-zero bare quark mass is found to contain a kink-antikink crystal phase as well as a massive fermion gas phase featuring a cross-over from light to heavy effective fermion mass. For zero bare quark mass we recover the three known phases kink-antikink crystal, massless fermion gas, and massive fermion gas. All phase transitions are shown to be of second order. Equations for the phase boundaries are given and solved numerically. Implications on condensed matter physics are indicated where our results generalize the bipolaron lattice in non-degenerate conducting polymers to finite temperature.

  9. Substrate-free gas-phase synthesis of graphene sheets.

    Science.gov (United States)

    Dato, Albert; Radmilovic, Velimir; Lee, Zonghoon; Phillips, Jonathan; Frenklach, Michael

    2008-07-01

    We present a novel method for synthesizing graphene sheets in the gas phase using a substrate-free, atmospheric-pressure microwave plasma reactor. Graphene sheets were synthesized by passing liquid ethanol droplets into an argon plasma. The graphene sheets were characterized by transmission electron microscopy, electron energy loss spectroscopy, Raman spectroscopy, and electron diffraction. We prove that graphene can be created without three-dimensional materials or substrates and demonstrate a possible avenue to the large-scale synthesis of graphene.

  10. The Nucleoside Uridine Isolated in the Gas Phase**

    Science.gov (United States)

    Peña, Isabel; Cabezas, Carlos; Alonso, José L.

    2016-01-01

    Herein we present the first experimental observation of the isolated nucleoside uridine, placed in the gas phase by laser ablation and characterized by Fourier transform microwave techniques. Free from the bulk effects of their native environments, anti/C2’-endo-g+ conformation has been revealed as the most stable form of uridine. Intramolecular hydrogen bonds involving uracil and ribose moieties have been found to play an important role in the stabilization of the nucleoside. PMID:25683559

  11. Gas-Phase Acidities of Phosphorylated Amino Acids.

    Science.gov (United States)

    Stover, Michele L; Plummer, Chelsea E; Miller, Sean R; Cassady, Carolyn J; Dixon, David A

    2015-11-19

    Gas-phase acidities and heats of formation have been predicted at the G3(MP2)/SCRF-COSMO level of theory for 10 phosphorylated amino acids and their corresponding amides, including phospho-serine (pSer), -threonine (pThr), and -tyrosine (pTyr), providing the first reliable set of these values. The gas-phase acidities (GAs) of the three named phosphorylated amino acids and their amides have been determined using proton transfer reactions in a Fourier transform ion cyclotron mass spectrometer. Excellent agreement was found between the experimental and predicted GAs. The phosphate group is the deprotonation site for pSer and pThr and deprotonation from the carboxylic acid generated the lowest energy anion for pTyr. The infrared spectra were calculated for six low energy anions of pSer, pThr, and pTyr. For deprotonated pSer and pThr, good agreement is found between the experimental IRMPD spectra and the calculated spectra for our lowest energy anion structure. For pTyr, the IR spectra for a higher energy phosphate deprotonated structure is in good agreement with experiment. Additional experiments tested electrospray ionization (ESI) conditions for pTyr and determined that variations in solvent, temperature, and voltage can result in a different experimental GA value, indicating that ESI conditions affect the conformation of the pTyr anion.

  12. Multiscale modeling of gas-fluidized beds

    NARCIS (Netherlands)

    van der Hoef, Martin Anton; van Sint Annaland, M.; Ye, M.; Andrews, A.T.; Sundaresan, S.; Kuipers, J.A.M.

    2006-01-01

    Numerical models of gas-fluidized beds have become an important tool in the design and scale up of gas-solid chemical reactors. However, a single numerical model which includes the solid-solid and solid-fluid interaction in full detail is not feasible for industrial-scale equipment, and for this

  13. Multiscale modeling of gas-fluidized beds

    NARCIS (Netherlands)

    Hoef, van der M.A.; Sint Annaland, van M.; Andrews, A.T.; Sundaresan, S.; Kuipers, J.A.M.

    2006-01-01

    Numerical models of gas-fluidized beds have become an important tool in the design and scale up of gas-solid chemical reactors. However, a single numerical model which includes the solid-solid and solid-fluid interaction in full detail is not feasible for industrial-scale equipment, and for this rea

  14. CHAOS III: Gas-phase Abundances in NGC 5457

    Science.gov (United States)

    Croxall, Kevin V.; Pogge, Richard W.; Berg, Danielle A.; Skillman, Evan D.; Moustakas, John

    2016-10-01

    We present Large Binocular Telescope observations of 109 H ii regions in NGC 5457 (M101) obtained with the Multi-Object Double Spectrograph. We have robust measurements of one or more temperature-sensitive auroral emission lines for 74 H ii regions, permitting the measurement of “direct” gas-phase abundances. Comparing the temperatures derived from the different ionic species, we find: (1) strong correlations of T[N ii] with T[S iii] and T[O iii], consistent with little or no intrinsic scatter; (2) a correlation of T[S iii] with T[O iii], but with significant intrinsic dispersion; (3) overall agreement between T[N ii], T[S ii], and T[O ii], as expected, but with significant outliers; (4) the correlations of T[N ii] with T[S iii] and T[O iii] match the predictions of photoionization modeling while the correlation of T[S iii] with T[O iii] is offset from the prediction of photoionization modeling. Based on these observations, which include significantly more observations of lower excitation H ii regions, missing in many analyses, we inspect the commonly used ionization correction factors (ICFs) for unobserved ionic species and propose new empirical ICFs for S and Ar. We have discovered an unexpected population of H ii regions with a significant offset to low values in Ne/O, which defies explanation. We derive radial gradients in O/H and N/O which agree with previous studies. Our large observational database allows us to examine the dispersion in abundances, and we find intrinsic dispersions of 0.074 ± 0.009 in O/H and 0.095 ± 0.009 in N/O (at a given radius). We stress that this measurement of the intrinsic dispersion comes exclusively from direct abundance measurements of H ii regions in NGC 5457.

  15. Gas phase depletion and flow dynamics in horizontal MOCVD reactors

    Science.gov (United States)

    Van de Ven, J.; Rutten, G. M. J.; Raaijmakers, M. J.; Giling, L. J.

    1986-08-01

    Growth rates of GaAs in the MOCVD process have been studied as a function of both lateral and axial position in horizontal reactor cells with rectangular cross-sections. A model to describe growth rates in laminar flow systems on the basis of concentration profiles under diffusion controlled conditions has been developed. The derivation of the growth rate equations includes the definition of an entrance length for the concentration profile to developed. In this region, growth rates appear to decrease with the 1/3 power of the axial position. Beyond this region, an exponential decrease is found. For low Rayleigh number conditions, the present experimental results show a very satisfactory agreement with the model without parameter fitting for both rectangular and tapered cells, and with both H 2 and N 2 as carrier gases. Theory also predicts that uniform deposition can be obtained over large areas in the flow direction for tapered cells, which has indeed been achieved experimentally. The influence of top-cooling in the present MOCVD system has been considered in more detail. From the experimental results, conclusions could be drawn concerning the flow characteristics. For low Rayleigh numbers (present study ≲ 700) it follows that growth rate distributions correspond with forced laminar flow characteristics. For relatively high Rayleigh numbers (present work 1700-2800), free convective effects with vortex formation are important. These conclusions are not specific for the present system, but apply to horizontal cold-wall reactors in general. On the basis of the present observations, recommendations for a cell design to obtain large area homogeneous deposition have been formulated. In addition, this work supports the conclusion that the final decomposition of trimethylgallium in the MOCVD process mainly takes place at the hot substrate and susceptor and not in the gas phase.

  16. Cytochrome c biosensor--a model for gas sensing.

    Science.gov (United States)

    Hulko, Michael; Hospach, Ingeborg; Krasteva, Nadejda; Nelles, Gabriele

    2011-01-01

    This work is about gas biosensing with a cytochrome c biosensor. Emphasis is put on the analysis of the sensing process and a mathematical model to make predictions about the biosensor response. Reliable predictions about biosensor responses can provide valuable information and facilitate biosensor development, particularly at an early development stage. The sensing process comprises several individual steps, such as phase partition equilibrium, intermediate reactions, mass-transport, and reaction kinetics, which take place in and between the gas and liquid phases. A quantitative description of each step was worked out and finally combined into a mathematical model. The applicability of the model was demonstrated for a particular example of methanethiol gas detection by a cytochrome c biosensor. The model allowed us to predict the optical readout response of the biosensor from tabulated data and data obtained in simple liquid phase experiments. The prediction was experimentally verified with a planar three-electrode electro-optical cytochrome c biosensor in contact with methanethiol gas in a gas tight spectroelectrochemical measurement cell.

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

    Directory of Open Access Journals (Sweden)

    Bjarne A. Foss

    2001-04-01

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

  18. Temperature dependence of the particle/gas partition coefficient: An application to predict indoor gas-phase concentrations of semi-volatile organic compounds.

    Science.gov (United States)

    Wei, Wenjuan; Mandin, Corinne; Blanchard, Olivier; Mercier, Fabien; Pelletier, Maud; Le Bot, Barbara; Glorennec, Philippe; Ramalho, Olivier

    2016-09-01

    The indoor gas-phase concentrations of semi-volatile organic compounds (SVOCs) can be predicted from their respective concentrations in airborne particles by applying the particle/gas partitioning equilibrium. The temperature used for partitioning is often set to 25°C. However, indoor temperatures frequently differ from this reference value. This assumption may result in errors in the predicted equilibrium gas-phase SVOC concentrations. To improve the prediction model, the temperature dependence of the particle/gas partition coefficient must be addressed. In this paper, a theoretical relationship between the particle/gas partition coefficient and temperature was developed based on the SVOC absorptive mechanism. The SVOC particle/gas partition coefficients predicted by employing the derived theoretical relationship agree well with the experimental data retrieved from the literature (R>0.93). The influence of temperature on the equilibrium gas-phase SVOC concentration was quantified by a dimensionless analysis of the derived relationship between the SVOC particle/gas partition coefficient and temperature. The predicted equilibrium gas-phase SVOC concentration decreased by between 31% and 53% when the temperature was lowered by 6°C, while it increased by up to 750% when the indoor temperature increased from 15°C to 30°C.

  19. Temperature dependence of the particle/gas partition coefficient: An application to predict indoor gas-phase concentrations of semi-volatile organic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Wei, Wenjuan, E-mail: Wenjuan.Wei@cstb.fr [University of Paris-Est, Scientific and Technical Center for Building (CSTB), Health and Comfort Department, French Indoor Air Quality Observatory (OQAI), 84 Avenue Jean Jaurès, Champs sur Marne, 77447 Marne la Vallée Cedex 2 (France); Mandin, Corinne [University of Paris-Est, Scientific and Technical Center for Building (CSTB), Health and Comfort Department, French Indoor Air Quality Observatory (OQAI), 84 Avenue Jean Jaurès, Champs sur Marne, 77447 Marne la Vallée Cedex 2 (France); INSERM-U1085, Irset-Research Institute for Environmental and Occupational Health, Rennes (France); LERES-Environment and Health Research Laboratory (Irset and EHESP Technologic Platform), Rennes (France); Blanchard, Olivier [EHESP-School of Public Health, Sorbonne Paris Cité, Rennes (France); INSERM-U1085, Irset-Research Institute for Environmental and Occupational Health, Rennes (France); Mercier, Fabien [EHESP-School of Public Health, Sorbonne Paris Cité, Rennes (France); LERES-Environment and Health Research Laboratory (Irset and EHESP Technologic Platform), Rennes (France); INSERM-U1085, Irset-Research Institute for Environmental and Occupational Health, Rennes (France); Pelletier, Maud [EHESP-School of Public Health, Sorbonne Paris Cité, Rennes (France); INSERM-U1085, Irset-Research Institute for Environmental and Occupational Health, Rennes (France); Le Bot, Barbara [EHESP-School of Public Health, Sorbonne Paris Cité, Rennes (France); LERES-Environment and Health Research Laboratory (Irset and EHESP Technologic Platform), Rennes (France); INSERM-U1085, Irset-Research Institute for Environmental and Occupational Health, Rennes (France); and others

    2016-09-01

    The indoor gas-phase concentrations of semi-volatile organic compounds (SVOCs) can be predicted from their respective concentrations in airborne particles by applying the particle/gas partitioning equilibrium. The temperature used for partitioning is often set to 25 °C. However, indoor temperatures frequently differ from this reference value. This assumption may result in errors in the predicted equilibrium gas-phase SVOC concentrations. To improve the prediction model, the temperature dependence of the particle/gas partition coefficient must be addressed. In this paper, a theoretical relationship between the particle/gas partition coefficient and temperature was developed based on the SVOC absorptive mechanism. The SVOC particle/gas partition coefficients predicted by employing the derived theoretical relationship agree well with the experimental data retrieved from the literature (R > 0.93). The influence of temperature on the equilibrium gas-phase SVOC concentration was quantified by a dimensionless analysis of the derived relationship between the SVOC particle/gas partition coefficient and temperature. The predicted equilibrium gas-phase SVOC concentration decreased by between 31% and 53% when the temperature was lowered by 6 °C, while it increased by up to 750% when the indoor temperature increased from 15 °C to 30 °C. - Highlights: • A theoretical relationship between K{sub p} and temperature was developed. • The relationship was based on the SVOC absorptive mechanism. • The temperature impact was quantified by a dimensionless analysis.

  20. Selective removal of ethylene, a deposit precursor, from a "dirty" synthesis gas stream via gas-phase partial oxidation.

    Science.gov (United States)

    Villano, Stephanie M; Hoffmann, Jessica; Carstensen, Hans-Heinrich; Dean, Anthony M

    2010-06-17

    A fundamental issue in the gasification of biomass is that in addition to the desired synthesis gas product (a mixture of H(2) and CO), the gasifier effluent contains other undesirable products that need to be removed before any further downstream processing can occur. This work assesses the potential to selectively remove hydrocarbons from a synthesis gas stream via gas-phase partial oxidation. Specifically, the partial oxidation of methane-doped, ethylene-doped, and methane/ethylene-doped model synthesis gas mixtures has been investigated at ambient pressures over a temperature range of 760-910 degrees C and at residence times ranging from 0.4 to 2.4 s using a tubular flow reactor. For the synthesis gas mixtures that contain either methane or ethylene, the addition of oxygen substantially reduces the hydrocarbon concentration while only a small reduction in the hydrogen concentration is observed. For the synthesis gas mixtures doped with both methane and ethylene, the addition of oxygen preferentially removes ethylene while the concentrations of methane and hydrogen remain relatively unaffected. These results are compared to the predictions of a plug flow model using a reaction mechanism that is designed to describe the pyrolysis and partial oxidation of small hydrocarbon species. The agreement between the experimental observations and the model predictions is quite good, allowing us to explore the underlying chemistry that leads to the hydrocarbon selective oxidation. The implications of these results are briefly discussed in terms of using synthesis gas to produce liquid fuels and electrical power via a solid oxide fuel cell.

  1. Thermodynamic modelling of acid gas removal from natural gas using the Extended UNIQUAC model

    DEFF Research Database (Denmark)

    Sadegh, Negar; Stenby, Erling Halfdan; Thomsen, Kaj

    2017-01-01

    Thermodynamics of natural gas sweetening process needs to be known for proper design of natural gas treating plants. Absorption with aqueous N-Methyldiethanolamine is currently the most commonly used process for removal of acid gas (CO2 and H2S) impurities from natural gas. Model parameters...... for the Extended UNIQUAC model have already been determined by the same authors to calculate single acid gas solubility in aqueous MDEA. In this study, the model is further extended to estimate solubility of CO2 and H2S and their mixture in aqueous MDEA at high pressures with methane as a makeup gas....

  2. Screening phase transitions in two-dimensional Coulomb gas

    Energy Technology Data Exchange (ETDEWEB)

    Gallavotti, G.; Nicolo, F.

    1984-07-01

    Infrared properties of a Coulomb gas in two dimensions and with fixed ultraviolet cutoff are studied. The existence of infinitely many thresholds Tu = 1/Ke 1/8 pi (1-1/zu)sup-1 in the interval of temperatures 1/Ke1/8 pi, 1/4 pi, where K is the Boltzmann constant and e = /e/ is the charge of the positive particle, is proved. Such thresholds are conjectured to reflect a sequence of transitions from a pure multipole phase (the Koesterlitz-Thouless region) to the plasma phase via an infinite number of intermediate phases. Mathematically the free energy becomes more and more differentiable as a function of the activity lambda, near lambda = 0, as the temperature decreases.

  3. Gas-Phase Combustion Synthesis of Nonoxide Nanoparticles in Microgravity

    Science.gov (United States)

    Axelbaum, R. L.; Kumfer, B. M.; Sun, Z.; Chao, B. H.

    2001-01-01

    Gas-phase combustion synthesis is a promising process for creating nanoparticles for the growing nanostructure materials industry. The challenges that must be addressed are controlling particle size, preventing hard agglomerates, maintaining purity, and, if nonoxides are synthesized, protecting the particles from oxidation and/or hydrolysis during post-processing. Sodium-halide Flame Encapsulation (SFE) is a unique methodology for producing nonoxide nanoparticles that addresses these challenges. This flame synthesis process incorporates sodium and metal-halide chemistry, resulting in nanoparticles that are encapsulated in salt during the early stages of their growth in the flame. Salt encapsulation has been shown to allow control of particle size and morphology, while serving as an effective protective coating for preserving the purity of the core particles. Metals and compounds that have been produced using this technology include Al, W, Ti, TiB2, AlN, and composites of W-Ti and Al-AlN. Oxygen content in SFE synthesized nano- AlN has been measured by neutron activation analysis to be as low as 0.54wt.%, as compared to over 5wt.% for unprotected AlN of comparable size. The overall objective of this work is to study the SFE process and nano-encapsulation so that they can be used to produce novel and superior materials. SFE experiments in microgravity allow the study of flame and particle dynamics without the influence of buoyancy forces. Spherical sodium-halide flames are produced in microgravity by ejecting the halide from a spherical porous burner into a quiescent atmosphere of sodium vapor and argon. Experiments are performed in the 2.2 sec Drop Tower at the NASA-Glenn Research Center. Numerical models of the flame and particle dynamics were developed and are compared with the experimental results.

  4. Star formation and gas phase history of the cosmic web

    Science.gov (United States)

    Snedden, Ali; Coughlin, Jared; Phillips, Lara Arielle; Mathews, Grant; Suh, In-Saeng

    2016-01-01

    We present a new method of tracking and characterizing the environment in which galaxies and their associated circumgalactic medium evolve. We have developed a structure finding algorithm that uses the rate of change of the density gradient to self-consistently parse and follow the evolution of groups/clusters, filaments and voids in large-scale structure simulations. We use this to trace the complete evolution of the baryons in the gas phase and the star formation history within each structure in our simulated volume. We vary the structure measure threshold to probe the complex inner structure of star-forming regions in poor clusters, filaments and voids. We find that the majority of star formation occurs in cold, condensed gas in filaments at intermediate redshifts (z ˜ 3). We also show that much of the star formation above a redshift z = 3 occurs in low-contrast regions of filaments, but as the density contrast increases at lower redshift, star formation switches to the high-contrast regions, or inner parts, of filaments. Since filaments bridge the void and cluster regions, it suggests that the majority of star formation occurs in galaxies in intermediate density regions prior to the accretion on to groups/clusters. We find that both filaments and poor clusters are multiphase environments distinguishing themselves by different distributions of gas phases.

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

    Directory of Open Access Journals (Sweden)

    J. W. Kaminski

    2007-10-01

    Full Text Available Tropospheric chemistry and air quality processes were implemented on-line in the Global Environmental Multiscale model. The integrated model, GEM-AQ, has been developed as a platform to investigate chemical weather at scales from global to urban. The model was exercised for five years (2001–2005 to evaluate its ability to simulate seasonal variations and regional distributions of trace gases such as ozone, nitrogen dioxide and carbon monoxide on the global scale. The model results presented are compared with observations from satellites, aircraft measurement campaigns and balloon sondes.

  6. Experimental and numerical investigation of gas phase freeboard combustion

    DEFF Research Database (Denmark)

    Andersen, Jimmy; Jensen, Peter Arendt; Hvid, S.L.

    2009-01-01

    the conditions in the freeboard of it grate-fired boiler. Here, in part 2, the ability of CFD to predict volatile N oxidation to NO and N(2) is evaluated. Trace amounts of ammonia were added to the natural gas, and local measurements of NH(3) and NO in the reactor were compared to modeling predictions. Different...

  7. Experimental and CFD investigation of gas phase freeboard combustion

    DEFF Research Database (Denmark)

    Andersen, Jimmy

    Reliable and accurate modeling capabilities for combustion systems are valuable tools for optimization of the combustion process. This work concerns primary precautions for reducing NO emissions, thereby abating the detrimental effects known as “acid rain”, and minimizing cost for flue gas...

  8. Computational phase diagrams of noble gas hydrates under pressure.

    Science.gov (United States)

    Teeratchanan, Pattanasak; Hermann, Andreas

    2015-10-21

    We present results from a first-principles study on the stability of noble gas-water compounds in the pressure range 0-100 kbar. Filled-ice structures based on the host water networks ice-Ih, ice-Ic, ice-II, and C0 interacting with guest species He, Ne, and Ar are investigated, using density functional theory (DFT) with four different exchange-correlation functionals that include dispersion effects to various degrees: the non-local density-based optPBE-van der Waals (vdW) and rPW86-vdW2 functionals, the semi-empirical D2 atom pair correction, and the semi-local PBE functional. In the He-water system, the sequence of stable phases closely matches that seen in the hydrogen hydrates, a guest species of comparable size. In the Ne-water system, we predict a novel hydrate structure based on the C0 water network to be stable or at least competitive at relatively low pressure. In the Ar-water system, as expected, no filled-ice phases are stable; however, a partially occupied Ar-C0 hydrate structure is metastable with respect to the constituents. The ability of the different DFT functionals to describe the weak host-guest interactions is analysed and compared to coupled cluster results on gas phase systems.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2009-02-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-09-15

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

  11. A new atmospheric aerosol phase equilibrium model (UHAERO: organic systems

    Directory of Open Access Journals (Sweden)

    N. R. Amundson

    2007-09-01

    Full Text Available In atmospheric aerosols, water and volatile inorganic and organic species are distributed between the gas and aerosol phases in accordance with thermodynamic equilibrium. Within an atmospheric particle, liquid and solid phases can exist at equilibrium. Models exist for computation of phase equilibria for inorganic/water mixtures typical of atmospheric aerosols; when organic species are present, the phase equilibrium problem is complicated by organic/water interactions as well as the potentially large number of organic species. We present here an extension of the UHAERO inorganic thermodynamic model (Amundson et al., 2006c to organic/water systems. Phase diagrams for a number of model organic/water systems characteristic of both primary and secondary organic aerosols are computed. Also calculated are inorganic/organic/water phase diagrams that show the effect of organics on inorganic deliquescence behavior. The effect of the choice of activity coefficient model for organics on the computed phase equilibria is explored.

  12. A new atmospheric aerosol phase equilibrium model (UHAERO: organic systems

    Directory of Open Access Journals (Sweden)

    N. R. Amundson

    2007-06-01

    Full Text Available In atmospheric aerosols, water and volatile inorganic and organic species are distributed between the gas and aerosol phases in accordance with thermodynamic equilibrium. Within an atmospheric particle, liquid and solid phases can exist at equilibrium. Models exist for computation of phase equilibria for inorganic/water mixtures typical of atmospheric aerosols; when organic species are present, the phase equilibrium problem is complicated by organic/water interactions as well as the potentially large number of organic species. We present here an extension of the UHAERO inorganic thermodynamic model (Amundson et al., 2006c to organic/water systems. Phase diagrams for a number of model organic/water systems characteristic of both primary and secondary organic aerosols are computed. Also calculated are inorganic/organic/water phase diagrams that show the effect of organics on inorganic deliquescence behavior. The effect of the choice of activity coefficient model for organics on the computed phase equilibria is explored.

  13. CFD simulation of gas and non-Newtonian fluid two-phase flow in anaerobic digesters.

    Science.gov (United States)

    Wu, Binxin

    2010-07-01

    This paper presents an Eulerian multiphase flow model that characterizes gas mixing in anaerobic digesters. In the model development, liquid manure is assumed to be water or a non-Newtonian fluid that is dependent on total solids (TS) concentration. To establish the appropriate models for different TS levels, twelve turbulence models are evaluated by comparing the frictional pressure drops of gas and non-Newtonian fluid two-phase flow in a horizontal pipe obtained from computational fluid dynamics (CFD) with those from a correlation analysis. The commercial CFD software, Fluent12.0, is employed to simulate the multiphase flow in the digesters. The simulation results in a small-sized digester are validated against the experimental data from literature. Comparison of two gas mixing designs in a medium-sized digester demonstrates that mixing intensity is insensitive to the TS in confined gas mixing, whereas there are significant decreases with increases of TS in unconfined gas mixing. Moreover, comparison of three mixing methods indicates that gas mixing is more efficient than mixing by pumped circulation while it is less efficient than mechanical mixing.

  14. Determination of Reductones, Furans and Organic Acids in Aqueous Model Matrices Using Solid-Phase Extraction and Gas Chromatography/Mass Spectrometry

    National Research Council Canada - National Science Library

    MORI, Masataka; ITO, Kenji

    2004-01-01

    ...: reductones, furans and volatile organic acids, in aqueous model matrices. The SPE procedures were optimized mainly on the pH-dependency of the analytes with regard to their adsorption characteristics...

  15. Neurotransmitters in the Gas Phase: La-Mb Studies

    Science.gov (United States)

    Cabezas, C.; Mata, S.; López, J. C.; Alonso, J. L.

    2011-06-01

    LA-MB-FTMW spectroscopy combines laser ablation with Fourier transform microwave spectroscopy in supersonic jets overcoming the problems of thermal decomposition associated with conventional heating methods. We present here the results on LA-MB-FTMW studies of some neurotransmitters. Six conformers of dopamine, four of adrenaline, five of noradrenaline and three conformers of serotonin have been characterized in the gas phase. The rotational and nuclear quadrupole coupling constants extracted from the analysis of the rotational spectrum are directly compared with those predicted by ab initio methods to achieve the conclusive identification of different conformers and the experimental characterization of the intramolecular forces at play which control conformational preferences.

  16. Seven Conformers of Pipecolic Acid Identified in the Gas Phase

    Science.gov (United States)

    Cabezas, Carlos; Simao, Alcides; Alonso, José L.

    2016-06-01

    The multiconformational landscape of the non-proteinogenic cyclic amino acid pipecolic acid has been explored in the gas phase. Solid pipecolic acid (m.p. 280°C) was vaporized by laser ablation (LA) and expanded in a supersonic jet where the rotational spectra of seven conformers were obtained by broadband microwave spectroscopy (CP-FTMW). All conformers were conclusively identified by comparison of the experimental spectroscopic constants with those predicted theoretically. The relative stability of the conformers rests on a delicate balance of the different intramolecular hydrogen bonds established between the carboxylic and the amino groups.

  17. Gas-phase energetics of thorium fluorides and their ions.

    Science.gov (United States)

    Irikura, Karl K

    2013-02-14

    Gas-phase thermochemistry for neutral ThF(n) and cations ThF(n)(+) (n = 1-4) is obtained from large-basis CCSD(T) calculations, with a small-core pseudopotential on thorium. Electronic partition functions are computed with the help of relativistic MRCI calculations. Geometries, vibrational spectra, electronic fine structure, and ion appearance energies are tabulated. These results support the experimental results by Lau, Brittain, and Hildenbrand for the neutral species, except for ThF. The ion thermochemistry is presented here for the first time.

  18. Visible and Ultraviolet Spectroscopy of Gas Phase Rhodamine 575 Cations

    OpenAIRE

    Daly, Steven; Kulesza, Alexander; Knight, Geoffrey; Macaleese, Luke; Antoine, Rodolphe; Dugourd, Philippe

    2015-01-01

    International audience; The visible and ultraviolet spectroscopy of gas phase rhodamine 575 cations has been studied experimentally by action-spectroscopy in a modified linear ion trap between 220 and 590 nm and by time-dependent density functional theory (TDDFT) calculations. Three bands are observed that can be assigned to the electronic transitions S0 → S1, S0 → S3, and S0 → (S8,S9) according to the theoretical prediction. While the agreement between theory and experiment is excellent for ...

  19. Design and Development of Gas-Liquid Cylindrical Cyclone Compact Separators for Three-Phase Flow

    Energy Technology Data Exchange (ETDEWEB)

    Mohan, R.S.; Shoham, O.

    2001-01-10

    The objective of this five-year project (October 1997--September 2002) was to expand the current research activities of Tulsa University Separation Technology Projects (TUSTP) to multiphase oil/water/gas separation. This project was executed in two phases. Phase I (1997--2000) focused on the investigations of the complex multiphase hydrodynamic flow behavior in a three-phase Gas-Liquid Cylindrical Cyclone (GLCC) Separator. The activities of this phase included the development of a mechanistic model, a computational fluid dynamics (CFD) simulator, and detailed experimentation on the three-phase GLCC. The experimental and CFD simulation results will be suitably integrated with the mechanistic model. In Phase II (2000--2002), the developed GLCC separator will be tested under high pressure and real crude conditions. This is crucial for validating the GLCC design for field application and facilitating easy and rapid technology deployment. Design criteria for industrial applications will be developed based on these results and will be incorporated into the mechanistic model by TUSTP.

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

    Directory of Open Access Journals (Sweden)

    J. P. McCormack

    2006-01-01

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

  1. Thermally induced evolution of phase transformations in gas hydrate sediment

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    Thermally induced evolution of phase transformations is a basic physical-chemical process in the dissociation of gas hydrate in sediment (GHS). Heat transfer leads to the weakening of the bed soil and the simultaneous establishment of a time varying stress field accompanied by seepage of fluids and deformation of the soil. As a consequence, ground failure could occur causing engineering damage or/and environmental disaster. This paper presents a simplified analysis of the thermal process by assuming that thermal conduction can be decoupled from the flow and deformation process. It is further assumed that phase transformations take place instantaneously. Analytical and numerical results are given for several examples of simplified geometry. Experiments using Tetra-hydro-furan hydrate sediments were carried out in our laboratory to check the theory. By comparison, the theoretical, numerical and experimental results on the evolution of dissociation fronts and temperature in the sediment are found to be in good agreement.

  2. Phase Transition in Tensor Models

    CERN Document Server

    Delepouve, Thibault

    2015-01-01

    Generalizing matrix models, tensor models generate dynamical triangulations in any dimension and support a $1/N$ expansion. Using the intermediate field representation we explicitly rewrite a quartic tensor model as a field theory for a fluctuation field around a vacuum state corresponding to the resummation of the entire leading order in $1/N$ (a resummation of the melonic family). We then prove that the critical regime in which the continuum limit in the sense of dynamical triangulations is reached is precisely a phase transition in the field theory sense for the fluctuation field.

  3. Alteration of gas phase ion polarizabilities upon hydration in high dielectric liquids.

    Science.gov (United States)

    Buyukdagli, Sahin; Ala-Nissila, T

    2013-07-28

    We investigate the modification of gas phase ion polarizabilities upon solvation in polar solvents and ionic liquids. To this aim, we develop a classical electrostatic theory of charged liquids composed of solvent molecules modeled as finite size dipoles, and embedding polarizable ions that consist of Drude oscillators. In qualitative agreement with ab initio calculations of polar solvents and ionic liquids, the hydration energy of a polarizable ion in both types of dielectric liquid is shown to favor the expansion of its electronic cloud. Namely, the ion carrying no dipole moment in the gas phase acquires a dipole moment in the liquid environment, but its electron cloud also reaches an enhanced rigidity. We find that the overall effect is an increase of the gas phase polarizability upon hydration. In the specific case of ionic liquids, it is shown that this hydration process is driven by a collective solvation mechanism where the dipole moment of a polarizable ion induced by its interaction with surrounding ions self-consistently adds to the polarization of the liquid, thereby amplifying the dielectric permittivity of the medium in a substantial way. We propose this self-consistent hydration as the underlying mechanism behind the high dielectric permittivities of ionic liquids composed of small charges with negligible gas phase dipole moment. Hydration being a correlation effect, the emerging picture indicates that electrostatic correlations cannot be neglected in polarizable liquids.

  4. LES/FDF simulation of particle dispersion in a gas-particle two phase plane wake flow

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    A filtered density function (FDF) transport equation was derived for the fluid velocity seen by the particles in gas-particle two-phase flow. An LES/FDF simulation of a two-phase plane wake flow was carried out. The simulation results were compared with both the experimental photograph and the simulation results without using the FDF model, and proved that the LES/FDF model can clearly improve the spatial dispersion of the particle phase.

  5. Gas phase dispersion in a small rotary kiln

    Energy Technology Data Exchange (ETDEWEB)

    Spencer, B.B.

    1981-07-01

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

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

    Science.gov (United States)

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

    2015-10-01

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

  7. OPTIMIZATION DESIGN OF GAS-PARTICLE TWO-PHASE AXIAL-FLOW FAN

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Based on the shaping theory of writhed blade in streamline design, the geometric shape of blade is designed and then computational formulas for the dynamic design of fan with writhed the blades in gas-particle two-phase axial-flow are derived with the two-phase continuum coupling model. Concurrently, the correlation between the structure of impeller and flow-field dynamic functional parameters is presented. Further, the software for the optimization design of gas-particle two-phase axial-flow fan with writhed blades is obtained. By means of the available software, a sample fan is formed with its all dynamic characteristic curves and geometric shape. Finally, the conclusion on the effect of particles on fan running is reached, quantitatively and qualitatively, as is expected in the fan industry.

  8. Numerical analysis of an impinging jet reactor for the CVD and gas-phase nucleation of titania

    Science.gov (United States)

    Gokoglu, Suleyman A.; Stewart, Gregory D.; Collins, Joshua; Rosner, Daniel E.

    1994-06-01

    We model a cold-wall atmospheric pressure impinging jet reactor to study the CVD and gas-phase nucleation of TiO2 from a titanium tetra-iso-propoxide (TTIP)/oxygen dilute source gas mixture in nitrogen. The mathematical model uses the computational code FIDAP and complements our recent asymptotic theory for high activation energy gas-phase reactions in thin chemically reacting sublayers. The numerical predictions highlight deviations from ideality in various regions inside the experimental reactor. Model predictions of deposition rates and the onset of gas-phase nucleation compare favorably with experiments. Although variable property effects on deposition rates are not significant (approximately 11 percent at 1000 K), the reduction rates due to Soret transport is substantial (approximately 75 percent at 1000 K).

  9. Miniature free-piston homogeneous charge compression ignition engine-compressor concept - Part II: modeling HCCI combustion in small scales with detailed homogeneous gas phase chemical kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Aichlmayr, H.T.; Kittelson, D.B.; Zachariah, M.R. [The University of Minnesota, Minneapolis (United States). Departments of Mechanical Engineering and Chemistry

    2002-10-01

    Operational maps for crankshaft-equipped miniature homogeneous charge compression ignition engines are established using performance estimation, detailed chemical kinetics, and diffusion models for heat transfer and radical loss. In this study, radical loss was found to be insignificant. In contrast, heat transfer was found to be increasingly significant for 10, 1, and 0.1 W engines, respectively. Also, temperature-pressure trajectories and ignition delay time maps are used to explore relationships between engine operational parameters and HCCI. Lastly, effects of engine operating conditions and design on the indicated fuel conversion efficiency are investigated. (author)

  10. Condensation of Cu nanoparticles from the gas phase

    Science.gov (United States)

    Chepkasov, I. V.; Gafner, Yu. Ya.; Gafner, S. L.; Bardahanov, S. P.

    2016-10-01

    In order to determine the most efficient modes of copper-nanoparticle synthesis, a number of experiments on evaporation with the subsequent condensation of the initial material in the argon atmosphere have been carried out. In the course of the experiments, it has been discovered that intensified evaporation significantly increases the average size of the synthesized particles. However, the investigation of the change in the dimensional characteristics of the produced clusters depending on the intensity of the buffer-gas flow faced serious difficulties. The obtained results differ significantly from the earlier experiments on the synthesis of the transition-metal oxides. In order to solve this contradiction, the computer simulation of the condensation of copper atoms from the gas phase with three different cooling rates and two final temperatures T = 373 K and T = 77 K has been performed. It has been discovered that the cooling rate of the gas mixture and the final temperature directly influence the quantity and size of the produced particles. Thus, at a tenfold lower cooling rate, the average number of particles increases 2.7 times at a final temperature of 77 K and by 3.1 times at T = 373 K.

  11. Modelling emissions from natural gas flaring

    Directory of Open Access Journals (Sweden)

    G. Ezaina Umukoro

    2017-04-01

    Full Text Available The world today recognizes the significance of environmental sustainability to the development of nations. Hence, the role oil and gas industry plays in environmental degrading activities such as gas flaring is of global concern. This study presents material balance equations and predicts results for non-hydrocarbon emissions such as CO2, CO, NO, NO2, and SO2 etc. from flaring (combustion of 12 natural gas samples representing composition of natural gas of global origin. Gaseous emission estimates and pattern were modelled by coding material balance equations for six reaction types and combustion conditions with a computer program. On the average, anticipated gaseous emissions from flaring natural gas with an average annual global flaring rate 126 bcm per year (between 2000 and 2011 in million metric tonnes (mmt are 560 mmt, 48 mmt, 91 mmt, 93 mmt and 50 mmt for CO2, CO, NO, NO2 and SO2 respectively. This model predicted gaseous emissions based on the possible individual combustion types and conditions anticipated in gas flaring operation. It will assist in the effort by environmental agencies and all concerned to track and measure the extent of environmental pollution caused by gas flaring operations in the oil and gas industry.

  12. Phase Computations and Phase Models for Discrete Molecular Oscillators.

    OpenAIRE

    Demir, Alper; Şuvak, Önder

    2012-01-01

    RESEARCH Open Access Phase computations and phase models for discrete molecular oscillators Onder Suvak* and Alper Demir Abstract Background: Biochemical oscillators perform crucial functions in cells, e.g., they set up circadian clocks. The dynamical behavior of oscillators is best described and analyzed in terms of the scalar quantity, phase. A rigorous and useful definition for phase is based on the so-called isochrons of oscillators. Phase computation techniques for ...

  13. Adsorption Model for Off-Gas Separation

    Energy Technology Data Exchange (ETDEWEB)

    Veronica J. Rutledge

    2011-03-01

    The absence of industrial scale nuclear fuel reprocessing in the U.S. has precluded the necessary driver for developing the advanced simulation capability now prevalent in so many other countries. Thus, it is essential to model complex series of unit operations to simulate, understand, and predict inherent transient behavior and feedback loops. A capability of accurately simulating the dynamic behavior of advanced fuel cycle separation processes will provide substantial cost savings and many technical benefits. The specific fuel cycle separation process discussed in this report is the off-gas treatment system. The off-gas separation consists of a series of scrubbers and adsorption beds to capture constituents of interest. Dynamic models are being developed to simulate each unit operation involved so each unit operation can be used as a stand-alone model and in series with multiple others. Currently, an adsorption model has been developed in gPROMS software. Inputs include gas stream constituents, sorbent, and column properties, equilibrium and kinetic data, and inlet conditions. It models dispersed plug flow in a packed bed under non-isothermal and non-isobaric conditions for a multiple component gas stream. The simulation outputs component concentrations along the column length as a function of time from which the breakthrough data is obtained. It also outputs temperature along the column length as a function of time and pressure drop along the column length. Experimental data will be input into the adsorption model to develop a model specific for iodine adsorption on silver mordenite as well as model(s) specific for krypton and xenon adsorption. The model will be validated with experimental breakthrough curves. Another future off-gas modeling goal is to develop a model for the unit operation absorption. The off-gas models will be made available via the server or web for evaluation by customers.

  14. Experimental and CFD investigation of gas phase freeboard combustion

    DEFF Research Database (Denmark)

    Andersen, Jimmy

    treatment. The aim of this project is to provide validation data for Computational Fluid Dynamic (CFD) models relevant for grate firing combustion conditions. CFD modeling is a mathematical tool capable of predicting fluid flow, mixing and chemical reaction with thermal conversion and transport. Prediction......, but under well-defined conditions. Comprehensive experimental data for velocity field, temperatures, and gas composition are obtained from a 50 kW axisymmetric non-swirling natural gas fired combustion setup under two different settings. Ammonia is added to the combustion setup in order to simulate fuel...... of pollutant formation, which occurs in small concentrations with little impact on the general combustion process is in this work predicted by a post-processing step, making it less computationally expensive. A reactor was constructed to simulate the conditions in the freeboard of a grate fired boiler...

  15. Modeling Phase Equilibria for Acid Gas Mixtures using the Cubic-Plus-Association Equation of State. 3. Applications Relevant to Liquid or Supercritical CO2 Transport

    DEFF Research Database (Denmark)

    Tsivintzelis, Ioannis; Ali, Shahid; Kontogeorgis, Georgios

    2014-01-01

    density data for both CO2 and CO2–water and for vapor–liquid equilibrium for mixtures of CO2 with various compounds present in transport systems. In all of these cases we consider various possibilities for modeling CO2 (inert, self-associating using two-, three-, and four sites) and the possibility...... of cross-association with water. Finally, we evaluate the predictive performance of CPA for multicomponent CO2 mixtures in transport systems which also include water, methane, and H2S. The results are compared to both experimental data and selected other approaches from literature. The results...... of CO2 with water is accounted for or when CO2 is considered to be a self-associating molecule (with three or four sites). The final choice on the best approach requires investigating a much larger set of mixtures including also alcohols and glycols, which will be considered in future works....

  16. Gas-phase complexes of Ni2+ and Ca2+ with deprotonated histidylhistidine (HisHis): A model case for polyhistidyl-metal binding motifs

    Science.gov (United States)

    Peckelsen, Katrin; Martens, Jonathan; Berden, Giel; Oomens, Jos; Dunbar, Robert C.; Meijer, Anthony J. H. M.; Schäfer, Mathias

    2017-02-01

    In the complex formed between the calcium cation (Ca2+) and a deprotonated HisHis dipeptide, the complex adopts a charge solvation (CS) structure. Ca2+, a weak binding main group metal cation, interacts with the oxygens of the peptide carbonyl moiety and the deprotonated C-terminus. In contrast, the much stronger binding Ni2+ cation deprotonates the peptide nitrogen and induces an iminolate (Im) ligand structure in the [Ni(HisHis-H)]+ complex ion. The combination of infrared multiple-photon dissociation (IRMPD) spectroscopy and quantum chemistry evidence these two representative binding motifs. The iminolate coordination pattern identified and characterized in the [Ni(HisHis-H)]+ complex serves as a model case for nickel complexes of poly-histidyl-domains and is thereby also of interest to better understand the fundamentals of immobilized metal ion affinity chromatography as well as of Ni co-factor chemistry in enzymology.

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

    Science.gov (United States)

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

    2016-09-01

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

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

    Science.gov (United States)

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

    2017-01-01

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

  19. The Decomposition of Hydrazine in the Gas Phase and over an Iridium Catalyst

    Energy Technology Data Exchange (ETDEWEB)

    Schmidt, Michael W. [Ames Laboratory; Gordon, Mark S. [Ames Laboratory

    2013-09-30

    Hydrazine is an important rocket fuel, used as both a monopropellant and a bipropellant. This paper presents theoretical results to complement the extensive experimental studies of the gas phase and Ir catalyzed decompositions involved in the monopropellant applications of hydrazine. Gas phase electronic structure theory calculations that include electron correlation predict that numerous molecular and free radical reactions occur within the same energy range as the basic free radical pathways: NN bond breaking around 65 kcal/mol and NH bond breaking around 81 kcal/mol. The data suggest that a revision to existing kinetics modeling is desirable, based on the energetics and the new elementary steps reported herein. A supported Ir-6 octahedron model for the Shell 405 Iridium catalyst used in thrusters was developed. Self-Consistent Field and electron correlation calculations (with core potentials and associated basis sets) find a rich chemistry for hydrazine on this catalyst model. The model catalyst provides dramatically lower NN and NH bond cleavage energies and an even smaller barrier to breaking the NH bond by NH2 abstractions. Thus, the low temperature decomposition over the catalyst is interpreted in terms of consecutive NH2 abstractions to produce ammonia and nitrogen. The higher temperature channel, which has hydrogen and nitrogen products, may be due to a mixture of two mechanisms. These two mechanisms are successive NH cleavages with surface H + H recombinations, and the same type of assisted H-2 eliminations found to occur in the gas phase part of this study.

  20. Visualization and research of gas-liquid two phase flow structures in cylindrical channel

    Directory of Open Access Journals (Sweden)

    Stefański Sebastian

    2017-01-01

    Full Text Available Two-phase flows are commonly found in many industries, especially in systems, where efficient and correct functioning depend on specific values of flow parameters. In thermal engineering and chemical technology the most popular types of two-phase mixture are gas-liquid or liquid-vapour mixtures. Bubbles can create in flow different structures and determine diverse properties of flow (velocity of phase, void fraction, fluctuations of pressure, pipe vibrations, etc.. That type of flow is difficult to observe, especially in liquid-vapour mixture, where vapour is being made by heating the medium. Production of vapour and nucleation process are very complicated issues, which are important part of two-phase flow phenomenon. Gas-liquid flow structures were observed and described with figures, but type of structure depends on many parameters. Authors of this paper made an attempt to simulate gas-liquid flow with air and water. In the paper there was presented specific test stand built to observe two-phase flow structures, methodology of experiment and conditions which were maintained during observation. The paper presents also the structures which were observed and the analysis of results with reference to theoretical models and diagrams available in literature.

  1. Heat Transfer Research of Gas-solid-liquid Three Phase Coupling of EGR Cooler

    Directory of Open Access Journals (Sweden)

    Fu-Wu Yan

    2014-05-01

    Full Text Available The main aim of the study is to get the temperature and backpressure of a car engine exhaust gas which goes through the EGR-cooler. So the internal fluid flow and heat transfer process of the EGR cooler must be studied more clearly, numerical simulations are applied. Based on the strong coupling method, gas-solid-liquid three phases coupling model of the typical heat transfer unit is established. According to the coupling result, the heat flux of the tube’s outside surface is gained and then mapped to the inner surface of the cooler’s water. The water model is set up based on the separation coupling method. According to the analysis of the calculation, the detailed pressure and temperature distribution of the gas, water and solid are obtained. From the distribution cloud, we know the changes of the parameters along the fluid flows streamline.

  2. Numerical simulation of dense particle-gas two-phase flow using the minimal potential energy principle

    Institute of Scientific and Technical Information of China (English)

    Xiangjun Liu; Xuchang Xu; Wurong Zhang

    2006-01-01

    A simulation method of dense particle-gas two-phase flow has been developed. The binding force is introduced to present the impact of particle clustering and its expression is deduced according to the principle of minimal potential energy. The cluster collision,break-up and coalescence models are proposed based on the assumption that the particle cluster are treated as one discrete phase. These models are used to numerically study the two-phase flow field in a circulating fluidized bed (CFB). Detailed results of the cluster structure, cluster size, particle volume fraction, gas velocity, and particle velocity are obtained. The correlation between the simulation results and experimental data justifies that these models and algorithm are reasonable, and can be used to efficiently study the dense particle-gas two-phase flow.

  3. Static and dynamic modelling of gas turbines in advanced cycles

    Energy Technology Data Exchange (ETDEWEB)

    Gustafsson, Jan-Olof

    1998-12-01

    Gas turbines have been in operation for at least 50 years. The engine is used for propulsion of aircraft and high speed ships. It is used for power production in remote locations and for peak load and emergency situations. Gas turbines have been used in combined cycles for 20 to 30 years. Highly efficient power plants based on gas turbines are a competitive option for the power industry today. The thermal efficiency of the simple cycle gas turbine has increased due to higher turbine inlet temperatures and improved compressor and expander designs. Equally important are the improved cycles in which the gas turbine operates. One example is the combined cycle that uses steam for turbine cooling. Steam is extracted from the bottoming cycle, then used as airfoil coolant in a closed loop and returned to the bottoming cycle. The Evaporative Gas Turbine (EvGT), also known as the Humid Air Turbine (HAT), is another advanced cycle. A mixture of air and water vapour is used as working media. Air from the compressor outlet is humidified and then preheated in a recuperator prior to combustion. The static and dynamic performance is changed when the gas turbine is introduced in an evaporative cycle. The cycle is gaining in popularity, but so far it has not been demonstrated. A Swedish joint program to develop the cycle has been in operation since 1993. As part of the program, a small pilot plant is being erected at the Lund Institute of Technology (LTH). The plant is based on a 600 kW gas turbine, and demonstration of the EvGT cycle started autumn 1998 and will continue, in the present phase, for one year. This thesis presents static and dynamic models for traditional gas turbine components, such as, the compressor, combustor, expander and recuperator. A static model for the humidifier is presented, based on common knowledge for atmospheric humidification. All models were developed for the pilot plant at LTH with the objective to support evaluation of the process and individual

  4. Kinetic analysis of photocatalytic oxidation of gas-phase formaldehyde over titanium dioxide.

    Science.gov (United States)

    Liu, Hongmin; Lian, Zhiwei; Ye, Xiaojiang; Shangguan, Wenfeng

    2005-07-01

    Degradation of formaldehyde with different initial concentration over titanium dioxide was carried out in a photocatalytic reactor. Photocatalytic rates were well described by the simplified Langmuir-Hinshelwood model. The kinetic analysis shows that the apparent first-order reaction coefficient is lower and half-life of photocatalysis is longer for low concentration than for high concentration formaldehyde. A network formation model of the photocatalytic products was established. Experimental results and analysis demonstrate that carbon dioxide concentration and carbon monoxide concentration in gas phase vary exponentially with the illumination time and may be even higher than gas-phase formaldehyde concentration if there is much pre-adsorbed formaldehyde in adsorption equilibrium on catalysts before illumination. Carbon monoxide is found to be one of the by-products during formaldehyde photooxidation.

  5. Infrared spectroscopic and modeling studies of H{sub 2}/CH{sub 4} microwave plasma gas phase from low to high pressure and power

    Energy Technology Data Exchange (ETDEWEB)

    Rond, C., E-mail: rond@lspm.cnrs.fr; Lombardi, G.; Gicquel, A. [LSPM CNRS UPR 3407 Université Paris 13, 99 Avenue J.-B. Clément, 93430 Villetaneuse (France); Hamann, S.; Röpcke, J. [INP Greifswald, Felix-Hausdorff-Str. 2, 17489 Greifswald (Germany); Wartel, M. [GREMI UMR 7344, CNRS/Université d' Orléans, site de Bourges, rue G. Berger, 18000 Bourges (France)

    2014-09-07

    InfraRed Tunable Diode Laser Absorption Spectroscopy technique has been implemented in a H{sub 2}/CH{sub 4} Micro-Wave (MW frequency f = 2.45 GHz) plasma reactor dedicated to diamond deposition under high pressure and high power conditions. Parametric studies such as a function of MW power, pressure, and admixtures of methane have been carried out on a wide range of experimental conditions: the pressure up to 270 mbar and the MW power up to 4 kW. These conditions allow high purity Chemical Vapor Deposition diamond deposition at high growth rates. Line integrated absorption measurements have been performed in order to monitor hydrocarbon species, i.e., CH{sub 3}, CH{sub 4}, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, and C{sub 2}H{sub 6}. The densities of the stable detected species were found to vary in the range of 10{sup 12}–10{sup 17} molecules cm{sup −3}, while the methyl radical CH{sub 3} (precursor of diamond growth under these conditions) measured into the plasma bulk was found up to 10{sup 14} molecules cm{sup −3}. The experimental densities have been compared to those provided by 1D-radial thermochemical model for low power and low pressure conditions (up to 100 mbar/2 kW). These densities have been axially integrated. Experimental measurements under high pressure and power conditions confirm a strong increase of the degree of dissociation of the precursor, CH{sub 4}, associated to an increase of the C{sub 2}H{sub 2} density, the most abundant reaction product in the plasma.

  6. For Noble Gases, Energy is Positive for the Gas Phase, Negative for the Liquid Phase

    CERN Document Server

    Asanuma, Nobu-Hiko

    2016-01-01

    We found from experimental data that for noble gases and H$_2$, the energy is positive for the gas phase, and negative for the liquid, possibly except the small vicinity of the critical point, about $(1- T/T_c) \\le 0.005$. The line $E=E_c$, in the supercritical region is found to lie close to the Widom line, where $E_c$ is the critical energy.

  7. Alteration of gas phase ion polarizabilities upon hydration in high dielectric liquids

    OpenAIRE

    2013-01-01

    We investigate the modification of gas phase ion polarizabilities upon solvation in polar solvents and ionic liquids. To this aim, we develop a classical electrostatic theory of charged liquids composed of solvent molecules modeled as finite size dipoles, and embedding polarizable ions that consist of Drude oscillators. In qualitative agreement with ab-initio calculations of polar solvents and ionic liquids, the hydration energy of a polarizable ion in both type of dielectric liquid is shown ...

  8. Effect of Gas Phase Transport in Molten Carbonate Fuel Cell (I)

    Energy Technology Data Exchange (ETDEWEB)

    Lee, C.G.; Lim, H.C. [Korea Electric Power Research Institute, Taejon (Korea)

    1999-07-01

    The mass transfer effect in gas phase of molten carbonate fuel cell (MCFC) has not been profoundly studied. We have tried to investigate it with disturbance of reactant gas flow. An inert gas was added into anode and cathode reactant gas streams, and the resulting voltage shifts were analyzed. The disturbance of reactant gas was carried out at different reactant and inert gas flow rates, and current density. The results express that the anode performance is profoundly influenced by mass transfer in gas phase while the cathode is not. Moreover, the quantitative analysis of mass transfer effect in gas phase was available by means of the inert gas disturbance. The method led to the separate analyses of mass transfer effect in cell. The effects of mass transfer in gas channel and porous electrode regions were measured by changing gas channel depth and electrode thickness. It was found that mass transfer resistance in anode takes place mainly in porous electrode. Meanwhile the voltage shifts in cathode represented both gas and liquid phase mass transfer effect separately. It was also found that the mass transfer resistance in gas phase is insignificant in cathode compared with that in anode. The voltage shift values, which mean mass transfer resistance in liquid phase, depended on oxidant gas composition. It implies that the cathode reaction in MCFC would be an O{sub 2} and CO{sub 2} mixed diffusion control process. (author). 11 refs., 5 figs.

  9. The Diamagnetic Phase Transition of Dense Electron Gas: Astrophysical Applications

    Science.gov (United States)

    Wang, Zhaojun; Lü, Guoliang; Zhu, Chunhua; Wu, Baoshan

    2016-10-01

    Neutron stars are ideal astrophysical laboratories for testing theories of the de Haas-van Alphen effect and diamagnetic phase transition which is associated with magnetic domain formation. The “magnetic interaction” between delocalized magnetic moments of electrons (the Shoenberg effect), can result in an effect of the diamagnetic phase transition into domains of alternating magnetization (Condon's domains). Associated with the domain formation are prominent magnetic field oscillation and anisotropic magnetic stress which may be large enough to fracture the crust of magnetar with a super-strong field. Even if the fracture is impossible as in “low-field” magnetar, the depinning phase transition of domain wall (DW) motion driven by low field rate (mainly due to the Hall effect) in the randomly perturbed crust can result in a catastrophically variation of magnetic field. This intermittent motion, similar to the avalanche process, makes the Hall effect be dissipative. These qualitative consequences about magnetized electron gas are consistent with observations of magnetar emission, and especially the threshold critical dynamics of driven DW can partially overcome the difficulties of “low-field” magnetar bursts and the heating mechanism of transient, or “outbursting” magnetar.

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

    Science.gov (United States)

    Antoine, Rodolphe; Dugourd, Philippe

    2011-10-06

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

  11. Analysis of Developing Gas/liquid Two-Phase Flows

    Energy Technology Data Exchange (ETDEWEB)

    Elena A. Tselishcheva; Michael Z. Podowski; Steven P. Antal; Donna Post Guillen; Matthias Beyer; Dirk Lucas

    2010-06-01

    The goal of this work is to develop a mechanistically based CFD model that can be used to simulate process equipment operating in the churn-turbulent regime. The simulations were performed using a state-of-the-art computational multiphase fluid dynamics code, NPHASE–CMFD [Antal et al,2000]. A complete four-field model, including the continuous liquid field and three dispersed gas fields representing bubbles of different sizes, was first carefully tested for numerical convergence and accuracy, and then used to reproduce the experimental results from the TOPFLOW test facility at Forschungszentrum Dresden-Rossendorf e.V. Institute of Safety Research [Prasser et al,2007]. Good progress has been made in simulating the churn-turbulent flows and comparison the NPHASE-CMFD simulations with TOPFLOW experimental data. The main objective of the paper is to demonstrate capability to predict the evolution of adiabatic churn-turbulent gas/liquid flows. The proposed modelling concept uses transport equations for the continuous liquid field and for dispersed bubble fields [Tselishcheva et al, 2009]. Along with closure laws based on interaction between bubbles and continuous liquid, the effect of height on air density has been included in the model. The figure below presents the developing flow results of the study, namely total void fraction at different axial locations along the TOPFLOW facility test section. The complete model description, as well as results of simulations and validation will be presented in the full paper.

  12. Noncovalent Halogen Bonding as a Mechanism for Gas-Phase Clustering

    Science.gov (United States)

    Wegeberg, Christina; Donald, William A.; McKenzie, Christine J.

    2017-10-01

    Gas-phase clustering of nonionizable iodylbenzene (PhIO2) is attributed to supramolecular halogen bonding. Electrospray ionization results in the formation of ions of proton-charged and preferably sodium-charged clusters assignable to [H(PhIO2) n ]+, n = 1-7; [Na(PhIO2) n ]+, n = 1-6; [Na2(PhIO2) n ]2+, n = 7-20; [HNa(PhIO2) n ]2+, n = 6-19; [HNa2(PhIO2) n ]3+, n = 15-30; and [Na3(PhIO2) n ]3+, n = 14-30. The largest cluster detected has a supramolecular mass of 7147 Da. Electronic structure calculations using the M06-2X functional with the 6-311++G(d,p) basis set for C, H, and O, and LANL2DZ basis set for I and Na predict 298 K binding enthalpies for the protonated and sodiated iodylbenzene dimers and trimers are greater than 180 kJ/mol. This is exceptionally high in comparison with other protonated and sodiated clusters with well-established binding enthalpies. Strongly halogen-bonded motifs found in the crystalline phases of PhIO2 and its derivatives serve as models for the structures of larger gas-phase clusters, and calculations on simple model gas-phase dimer and trimer clusters result in similar motifs. This is the first account of halogen bonding playing an extensive role in gas-phase associations. [Figure not available: see fulltext.

  13. Graphene quantum dots modified silicon nanowire array for ultrasensitive detection in the gas phase

    Science.gov (United States)

    Li, T. Y.; Duan, C. Y.; Zhu, Y. X.; Chen, Y. F.; Wang, Y.

    2017-03-01

    Si nanostructure-based gas detectors have attracted much attention due to their huge surface areas, relatively high carrier mobility, maneuverability for surface functionalization and compatibility to modern electronic industry. However, the unstable surface of Si, especially for the nanostructures in a corrosive atmosphere, hinders their sensitivity and reproducibility when used for detection in the gas phase. In this study, we proposed a novel strategy to fabricate a Si-based gas detector by using the vertically aligned Si nanowire (SiNW) array as a skeleton and platform, and decorated chemically inert graphene quantum dots (GQDs) to protect the SiNWs from oxidation and promote the carriers’ interaction with the analytes. The radial core–shell structures of the GQDs/SiNW array were then assembled into a resistor-based gas detection system and evaluated by using nitrogen dioxide (NO2) as the model analyte. Compared to the bare SiNW array, our novel sensor exhibited ultrahigh sensitivity for detecting trace amounts of NO2 with the concentration as low as 10 ppm in room temperature and an immensely reduced recovery time, which is of significant importance for their practical application. Meanwhile, strikingly, reproducibility and stability could also be achieved by showing no sensitivity decline after storing the GQDs/SiNW array in air for two weeks. Our results demonstrate that protecting the surface of the SiNW array with chemically inert GQDs is a feasible strategy to realize ultrasensitive detection in the gas phase.

  14. Combustion modeling in advanced gas turbine systems

    Energy Technology Data Exchange (ETDEWEB)

    Smoot, L.D.; Hedman, P.O.; Fletcher, T.H. [Brigham Young Univ., Provo, UT (United States)] [and others

    1995-10-01

    The goal of the U.S. Department of Energy`s Advanced Turbine Systems (ATS) program is to help develop and commercialize ultra-high efficiency, environmentally superior, and cost competitive gas turbine systems for base-load applications in the utility, independent power producer, and industrial markets. Combustion modeling, including emission characteristics, has been identified as a needed, high-priority technology by key professionals in the gas turbine industry.

  15. Experimental and numerical investigation of gas phase freeboard combustion

    DEFF Research Database (Denmark)

    Andersen, J.; Jensen, Peter Arendt; Meyer, K.E.

    2009-01-01

    tested the four-step global mechanism by Jones and Lindstedt (Combust. Flame 1988, 73, 233-249), and the 16 species and 41 reaction skeletal mechanism by Yang and Pope (Combust. Flame 1998, 112 16-32). The CFD model captured the main features of the combustion process and flow patterns. The application...... of more advanced chemical mechanisms did not improve the prediction of the overall combustion process but did provide additional information about species (especially H(2) and radicals), which is desirable for postprocessing pollutant formation.......Experimental data for velocity field, temperatures, and gas composition have been obtained from a 50 kW axisymmetric non-swirling natural gas fired combustion setup under two different settings. The reactor was constructed to simulate the conditions in the freeboard of a grate-fired boiler...

  16. Minimal Superstrings and Loop Gas Models

    CERN Document Server

    Gaiotto, D; Takayanagi, T; Gaiotto, Davide; Rastelli, Leonardo; Takayanagi, Tadashi

    2005-01-01

    We reformulate the matrix models of minimal superstrings as loop gas models on random surfaces. In the continuum limit, this leads to the identification of minimal superstrings with certain bosonic string theories, to all orders in the genus expansion. RR vertex operators arise as operators in a Z_2 twisted sector of the matter CFT. We show how the loop gas model implements the sum over spin structures expected from the continuum RNS formulation. Open string boundary conditions are also more transparent in this language.

  17. On modelling the market for natural gas

    Energy Technology Data Exchange (ETDEWEB)

    Mathiesen, Lars

    2001-12-01

    Several features may separately or in combination influence conduct and performance of an industry, e.g. the numbers of sellers or buyers, the degree of economies of scale in production and distribution, the temporal and spatial dimensions, etc. Our main focus is on how to model market power. In particular, we demonstrate the rather different solutions obtained from the price-taking behavior versus the oligopolistic Coumot behavior. We also consider two approaches to model the transportation of natural gas. Finally, there is a brief review of previous modeling efforts of the European natural gas industry. (author)

  18. Damage spreading in a driven lattice gas model

    Science.gov (United States)

    Rubio Puzzo, M. Leticia; Saracco, Gustavo P.; Albano, Ezequiel V.

    2013-06-01

    We studied damage spreading in a Driven Lattice Gas (DLG) model as a function of the temperature T, the magnitude of the external driving field E, and the lattice size. The DLG model undergoes an order-disorder second-order phase transition at the critical temperature Tc(E), such that the ordered phase is characterized by high-density strips running along the direction of the applied field; while in the disordered phase one has a lattice-gas-like behavior. It is found that the damage always spreads for all the investigated temperatures and reaches a saturation value D that depends only on T. D increases for TTc(E=∞) and is free of finite-size effects. This behavior can be explained as due to the existence of interfaces between the high-density strips and the lattice-gas-like phase whose roughness depends on T. Also, we investigated damage spreading for a range of finite fields as a function of T, finding a behavior similar to that of the case with E=∞.

  19. Solid phase characterization and gas transfers through unsaturated porous media: experimental study and modeling applied diffusion of hydrogen through cement-based materials; Caracterisation de la phase solide et transferts de gaz dans les milieux poreux insatures: etude experimentale et modelisation appliquees a la diffusion de l'hydrogene dans les materiaux cimentaires

    Energy Technology Data Exchange (ETDEWEB)

    Vu, T.H.

    2009-10-15

    This thesis documents the relationship between the porous microstructure of cement based materials and theirs gaseous diffusivity properties relative to the aqueous phase location and the global saturation level of the material. The materials studied are cement pastes and mortars. To meet the thesis objective, the materials are characterized in detail by means of several experimental methods: mercury intrusion porosimetry, water porosimetry, thermo-poro-metry, nitrogen sorption and water desorption. In addition, diffusion tests realized on materials maintained in controlled humidity chambers allow obtaining the effective hydrogen diffusivity as function of the microstructure and the saturation state of material with a gas chromatography. The experimental results are then used as a data base that is compared to a modeling approach. The model developed consists of a combination of ordinary diffusion (Fick regime) and Knudsen diffusion of hydrogen. The model also accounts for the effects of the liquid curtains, the impact of tortuosity on gas diffusion, and the saturation level of the porous system. (author)

  20. Conformational Study of Taurine in the Gas Phase

    Science.gov (United States)

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

    2009-08-01

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

  1. Silicon Nanowire‐Based Devices for Gas-Phase Sensing

    Directory of Open Access Journals (Sweden)

    Anping Cao

    2013-12-01

    Full Text Available Since their introduction in 2001, SiNW-based sensor devices have attracted considerable interest as a general platform for ultra-sensitive, electrical detection of biological and chemical species. Most studies focus on detecting, sensing and monitoring analytes in aqueous solution, but the number of studies on sensing gases and vapors using SiNW-based devices is increasing. This review gives an overview of selected research papers related to the application of electrical SiNW-based devices in the gas phase that have been reported over the past 10 years. Special attention is given to surface modification strategies and the sensing principles involved. In addition, future steps and technological challenges in this field are addressed.

  2. Theory of Gas Phase Scattering and Reactivity for Astrochemistry

    CERN Document Server

    Wiesenfeld, Laurent; Caselli, Paola; Faure, Alexandre; Bizzocchi, Luca; Brandão, João; Duflot, Denis; Herbst, Eric; Klippenstein, Stephen J; Komatsuzaki, Tamiki; Puzzarini, Cristina; Roncero, Octavio; Teramoto, Hiroshi; Toda, Mikito; van der Avoird, Ad; Waalkens, Holger

    2016-01-01

    Because of the very peculiar conditions of chemistry in many astrophysical gases (low densities, mostly low temperatures, kinetics-dominated chemical evolution), great efforts have been devoted to study molecular signatures and chemical evolution. While experiments are being performed in many laboratories, it appears that the efforts directed towards theoretical works are not as strong. This report deals with the present status of chemical physics/physical chemistry theory, for the qualitative and quantitative understanding of kinetics of molecular scattering, being it reactive or inelastic. By gathering several types of expertise, from applied mathematics to physical chemistry, dialog is made possible, as a step towards new and more adapted theoretical frameworks, capable of meeting the theoretical, methodological and numerical challenges of kinetics-dominated gas phase chemistry in astrophysical environments. A state of the art panorama is presented, alongside present-day strengths and shortcomings. However...

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2002-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Nathan Robert Classen

    2002-12-31

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

  5. Ceramic microreactors for heterogeneously catalysed gas-phase reactions.

    Science.gov (United States)

    Knitter, Regina; Liauw, Marcel A

    2004-08-01

    The high surface to volume ratio of microchannel components offers many advantages in micro chemical engineering. It is obvious, however, that the reactor material and corrosion phenomena play an important role when applying these components. For chemical reactions at very high temperatures or/and with corrosive reactants involved, microchannel components made of metals or polymers are not suited. Hence, a modular microreactor system made of alumina was developed and fabricated using a rapid prototyping process chain. With exchangeable inserts the system can be adapted to the requirements of various reactions. Two heterogeneously catalysed gas-phase reactions (oxidative coupling of methane, isoprene selective oxidation to citraconic anhydride) were investigated to check the suitability of the system at temperatures of up to 1000 degrees C. Apart from the high thermal and chemical resistance, the lack of any blind activity was found to be another advantage of ceramic components.

  6. Molecular ions of ionic liquids in the gas phase.

    Science.gov (United States)

    Gross, Jürgen H

    2008-09-01

    Ionic liquids form neutral ion pairs (CA) upon evaporation. The softness of the gas-phase ionization of field ionization has been used to generate "molecular ions," CA(+*), of ionic liquids, most probably by neutralization of the anion. In detail, 1-ethyl-3-methylimidazolium-thiocyanate, [C(6)H(11)N(2)](+) [SCN](-), 1-butyl-3-methylimidazolium-tricyanomethide, [C(8)H(15)N(2)](+) [C(4)N(3)](-), N-butyl-3-methylpyridinium-dicyanamide, [C(10)H(16)N](+) [C(2)N(3)](-), and 1-butyl-1-methylpyrrolidinium-bis[(trifluormethyl)sulfonyl]amide, [C(9)H(20)N](+) [C(2)F(6)NO(4)S(2)](-) were used. The assignment as CA(+*) ions, which has been confirmed by accurate mass measurements and misassignments due to thermal decomposition of the ionic liquids, has been ruled out by field desorption and electrospray ionization mass spectrometry of the residues.

  7. Gas-phase synthesis of magnetic metal/polymer nanocomposites.

    Science.gov (United States)

    Starsich, Fabian H L; Hirt, Ann M; Stark, Wendelin J; Grass, Robert N

    2014-12-19

    Highly magnetic metal Co nanoparticles were produced via reducing flame spray pyrolysis, and directly coated with an epoxy polymer in flight. The polymer content in the samples varied between 14 and 56 wt% of nominal content. A homogenous dispersion of Co nanoparticles in the resulting nanocomposites was visualized by electron microscopy. The size and crystallinity of the metallic fillers was not affected by the polymer, as shown by XRD and magnetic hysteresis measurements. The good control of the polymer content in the product nanocomposite was shown by elemental analysis. Further, the successful polymerization in the gas phase was demonstrated by electron microscopy and size measurements. The presented effective, dry and scalable one-step synthesis method for highly magnetic metal nanoparticle/polymer composites presented here may drastically decrease production costs and increase industrial yields.

  8. Gas-phase synthesis of magnetic metal/polymer nanocomposites

    Science.gov (United States)

    Starsich, Fabian H. L.; Hirt, Ann M.; Stark, Wendelin J.; Grass, Robert N.

    2014-12-01

    Highly magnetic metal Co nanoparticles were produced via reducing flame spray pyrolysis, and directly coated with an epoxy polymer in flight. The polymer content in the samples varied between 14 and 56 wt% of nominal content. A homogenous dispersion of Co nanoparticles in the resulting nanocomposites was visualized by electron microscopy. The size and crystallinity of the metallic fillers was not affected by the polymer, as shown by XRD and magnetic hysteresis measurements. The good control of the polymer content in the product nanocomposite was shown by elemental analysis. Further, the successful polymerization in the gas phase was demonstrated by electron microscopy and size measurements. The presented effective, dry and scalable one-step synthesis method for highly magnetic metal nanoparticle/polymer composites presented here may drastically decrease production costs and increase industrial yields.

  9. Gas-phase spectroscopy of ferric heme-NO complexes

    DEFF Research Database (Denmark)

    Wyer, J.A.; Jørgensen, Anders; Pedersen, Bjarke

    2013-01-01

    Weakly bound complexes between ferric heme cations and NO were synthesised in the gas phase from ion-molecule reactions, and their absorption measured based on photodissociation yields. The Soret band, which serves as an important marker band for heme-protein spectroscopy, is maximal at 357±5 nm...... and significantly blue-shifted compared to ferric heme nitrosyl proteins (maxima between 408 and 422 nm). This is in stark contrast to the Q-band absorption where the protein microenvironment is nearly innocent in perturbing the electronic structure of the porphyrin macrocycle. Photodissociation is primarily...... in vacuo and to ferric heme proteins, demonstrating the perturbing effect of the protein environment or the axial amino acid ligand, in contrast to Q-band absorption, where the environment is nearly innocent....

  10. An Updated Gas/grain Sulfur Network for Astrochemical Models

    Science.gov (United States)

    Laas, Jacob; Caselli, Paola

    2017-06-01

    Sulfur is a chemical element that enjoys one of the highest cosmic abundances. However, it has traditionally played a relatively minor role in the field of astrochemistry, being drowned out by other chemistries after it depletes from the gas phase during the transition from a diffuse cloud to a dense one. A wealth of laboratory studies have provided clues to its rich chemistry in the condensed phase, and most recently, a report by a team behind the Rosetta spacecraft has significantly helped to unveil its rich cometary chemistry. We have set forth to use this information to greatly update/extend the sulfur reactions within the OSU gas/grain astrochemical network in a systematic way, to provide more realistic chemical models of sulfur for a variety of interstellar environments. We present here some results and implications of these models.

  11. Modelling phase equilibria for acid gas mixtures using the CPA equation of state. Part VI. Multicomponent mixtures with glycols relevant to oil and gas and to liquid or supercritical CO2 transport applications

    DEFF Research Database (Denmark)

    Tsivintzelis, Ioannis; Kontogeorgis, Georgios M.

    2016-01-01

    , or that it is a self-associating fluid with two, three or four association sites) and different possibilities for modelling mixtures of CO2 with other hydrogen bonding fluids (only use of one interaction parameter kij or assuming cross association interactions and obtaining the relevant parameters either via...

  12. Gas phase plasma impact on phenolic compounds in pomegranate juice.

    Science.gov (United States)

    Herceg, Zoran; Kovačević, Danijela Bursać; Kljusurić, Jasenka Gajdoš; Jambrak, Anet Režek; Zorić, Zoran; Dragović-Uzelac, Verica

    2016-01-01

    The aim of the study was to evaluate the effect of gas phase plasma on phenolic compounds in pomegranate juice. The potential of near infrared reflectance spectroscopy combined with partial least squares for monitoring the stability of phenolic compounds during plasma treatment was explored, too. Experiments are designed to investigate the effect of plasma operating conditions (treatment time 3, 5, 7 min; sample volume 3, 4, 5 cm(3); gas flow 0.75, 1, 1.25 dm(3) min(-1)) on phenolic compounds and compared to pasteurized and untreated pomegranate juice. Pasteurization and plasma treatment resulted in total phenolic content increasing by 29.55% and 33.03%, respectively. Principal component analysis and sensitivity analysis outputted the optimal treatment design with plasma that could match the pasteurized sample concerning the phenolic stability (5 min/4 cm(3)/0.75 dm(3) min(-1)). Obtained results demonstrate the potential of near infrared reflectance spectroscopy that can be successfully used to evaluate the quality of pomegranate juice upon plasma treatment considering the phenolic compounds.

  13. Gas phase ion chemistry of coumarins: ab initio calculations used to ...

    African Journals Online (AJOL)

    Gas phase ion chemistry of coumarins: ab initio calculations used to justify ... and quadrupole mass spectrometer (qMS) coupled to a gas chromatograph is ... Ab Initio calculations, Electron ionization, Positive chemical ionization, Negative ...

  14. Solution Versus Gas-Phase Modification of Peptide Cations with NHS-Ester Reagents

    Science.gov (United States)

    Mentinova, Marija; Barefoot, Nathan Z.; McLuckey, Scott A.

    2012-02-01

    A comparison between solution and gas phase modification of primary amine sites in model peptide cations with N-hydroxysuccinimide (NHS) ester reagents is presented. In all peptides, the site of modification in solution was directed to the N-terminus by conducting reactions at pH = 5, whereas for the same peptides, a lysine residue was preferentially modified in the gas phase. The difference in pKa values of the N-terminus and ɛ-amino group of the lysine allows for a degree of control over sites of protonation of the peptides in aqueous solution. With removal of the dielectric and multiple charging of the peptide ions in the gas phase, the accommodation of excess charge can affect the preferred sites of reaction. Interaction of the lone pair of the primary nitrogen with a proton reduces its nucleophilicity and, as a result, its reactivity towards NHS-esters. While no evidence for reaction of the N-terminus with sulfo-NHS-acetate was noted in the model peptide cations, a charge inversion experiment using bis[sulfosuccinimidyl] suberate, a cross-linking reagent with two sulfo-NHS-ester functionalities, showed modification of the N-terminus. Hence, an unprotonated N-terminus can serve as a nucleophile to displace NHS, which suggests that its lack of reactivity with the peptide cations is likely due to the participation of the N-terminus in solvating excess charge.

  15. Simplification of the CBS-QB3 method for predicting gas-phase deprotonation free energies

    Science.gov (United States)

    Casasnovas, Rodrigo; Frau, Juan; Ortega-Castro, Joaquín; Salvà, Antoni; Donoso, Josefa; Muñoz, Francisco

    Simplified versions of CBS-QB3 model chemistry were used to calculate the free energies of 36 deprotonation reactions in the gas phase. The best such version, S9, excluded coupled cluster calculation [CCSD(T)], and empirical (ΔEemp) and spin-orbit (ΔEint) correction terms. The mean absolute deviation and root mean square thus obtained (viz. 1.24 and 1.56 kcal/mol, respectively) were very-close to those provided by the original CBS-QB3 method (1.19 and 1.52 kcal/mol, respectively). The high-accuracy of the proposed simplification and its computational expeditiousness make it an excellent choice for energy calculations on gas-phase deprotonation reactions in complex systems.

  16. Why do high-redshift galaxies show diverse gas-phase metallicity gradients?

    CERN Document Server

    Ma, Xiangcheng; Feldmann, Robert; Torrey, Paul; Faucher-Giguere, Claude-Andre; Keres, Dusan

    2016-01-01

    Recent spatially resolved observations of galaxies at z=0.6-3 reveal that high-redshift galaxies show complex kinematics and a broad distribution of gas-phase metallicity gradients. To understand these results, we use a suite of high-resolution cosmological zoom-in simulations from the Feedback in Realistic Environments (FIRE) project, which include physically motivated models of the multi-phase ISM, star formation, and stellar feedback. Our simulations reproduce the observed diversity of kinematic properties and metallicity gradients, broadly consistent with observations at z=0-3. Strong negative metallicity gradients only appear in galaxies with a rotating disk, but not all rotationally supported galaxies have significant gradients. Strongly perturbed galaxies with little rotation always have flat gradients. The kinematic properties and metallicity gradient of a high-redshift galaxy can vary significantly on short time-scales, associated with starburst episodes. Feedback from a starburst can destroy the gas...

  17. Polymeric imidazolium ionic liquids as valuable stationary phases in gas chromatography: chemical synthesis and full characterization.

    Science.gov (United States)

    González-Álvarez, Jaime; Blanco-Gomis, Domingo; Arias-Abrodo, Pilar; Díaz-Llorente, Daniel; Ríos-Lombardía, Nicolás; Busto, Eduardo; Gotor-Fernández, Vicente; Gutiérrez-Álvarez, María Dolores

    2012-04-06

    Seven new functionalized polymerizable ionic liquids were chemically prepared, and later applied for the preparation of polymeric stationary phases in gas chromatography. These coated GC columns, which exhibited good thermal stabilities (240-300°C) and very high efficiencies (3120-4200 plates/m), have been characterized using the Abraham solvation parameter model. The chromatographic behavior of these polymeric IL columns has been deeply studied observing excellent selectivities in the separation of many organic substances such as alkanes, ketones, alcohols, amines or esters in mixtures of polar and non polar solvents or fragrances. Remarkably, the challenging separation of xylene isomers has been possible using a bis(trifluoromethylsulfonyl)amide based imidazolium IL coated column as a gas chromatography stationary phase.

  18. Atmospheric Consequences of the Hydration in Gas Phase of Aldehydes and Ketones

    Science.gov (United States)

    Vaida, V.; Axson, J. L.; Maron, M. K.

    2010-12-01

    Aldehydes and ketones are known oxidation products of biogenic and anthropogenic VOCs and have been observed by field studies to be present in aerosol and cloud particles. While the gas-phase chemistry of these compounds is fairly well understood, their modeled concentration and role in SOA formation remains controversial. In aqueous solution aldehydes and ketones hydrate to form alcohols. We explore the hydration of these compounds in the gas phase and examine the water and photon mediated processes of these hydrates. The formation of hydrates can contribute to aerosol growth and formation by partitioning into clouds and aerosols because of their lower vapor pressure and tendency to form intermolecular hydrogen bonds. Hydration of aldehydes and ketones has important consequences to the atmospheric photochemistry of these organic compounds. The experimental approaches employ Fourier transform spectroscopy (FTS) and cavity ringdown spectroscopy (CRDS) to observe the formation of diols and hydrates by these molecules as a function of relative humidity.

  19. Gas-liquid two-phase flow across a bank of micropillars

    Science.gov (United States)

    Krishnamurthy, Santosh; Peles, Yoav

    2007-04-01

    Adiabatic nitrogen-water two-phase flow across a bank of staggered circular micropillars, 100μm long with a diameter of 100μm and a pitch-to-diameter ratio of 1.5, was investigated experimentally for Reynolds number ranging from 5 to 50. Flow patterns, void fraction, and pressure drop were obtained, discussed, and compared to large scale as well as microchannel results. Two-phase flow patterns were determined by flow visualization, and a flow map was constructed as a function of gas and liquid superficial velocities. Significant deviations from conventional scale systems, with respect to flow patterns and trend lines, were observed. A unique flow pattern, driven by surface tension, was observed and termed bridge flow. The applicability of conventional scale models to predict the void fraction and two-phase frictional pressure drop was also assessed. Comparison with a conventional scale void fraction model revealed good agreement, but was found to be in a physically wrong form. Thus, a modified physically based model for void fraction was developed. A two-phase frictional multiplier was found to be a strong function of mass flux, unlike in previous microchannel studies. It was observed that models from conventional scale systems did not adequately predict the two-phase frictional multiplier at the microscale, thus, a modified model accounting for mass flux was developed.

  20. The gas-phase ozonolysis of α-humulene.

    Science.gov (United States)

    Beck, M; Winterhalter, R; Herrmann, F; Moortgat, G K

    2011-06-21

    α-Humulene contains three double bonds (DB), and after ozonolysis of the first DB the first-generation products are still reactive towards O(3) and produce second- and third-generation products. The primary aim of this study consisted of identifying the products of the three generations, focusing on the carboxylic acids, which are known to have a high aerosol formation potential. The experiments were performed in a 570 litre spherical glass reactor at 295 K and 730 Torr. Initial mixing ratios were 260-2090 ppb for O(3) and 250-600 ppb for α-humulene in synthetic air. Reactants and gas-phase products were measured by in situ FTIR spectroscopy. Particulate products were sampled on Teflon filters, extracted with methanol and analyzed by LC-MS/MS-TOF. Using cyclohexane (10-100 ppm) as an OH-radical scavenger and by monitoring the yield of cyclohexanone by PTR-MS, an OH-yield of (10.5 ± 0.7)% was determined for the ozonolysis of the first DB, and (12.9 ± 0.7)% of the first-generation products. The rate constant of the reaction of O(3) with α-humulene is known as k(0) = 1.17 × 10(-14) cm(3) molecule(-1) s(-1) [Y. Shu and R. Atkinson, Int. J. Chem. Kinet., 1994, 26, 1193-1205]. The reaction rate constants of O(3) with the first-generation products and the second-generation products were, respectively, determined as k(1) = (3.6 ± 0.9) × 10(-16) and k(2) = (3.0 ± 0.7) × 10(-17) cm(3) molecule(-1) s(-1) by Facsimile-simulation of the observed ozone decay by FTIR. A total of 37 compounds in the aerosol phase and 5 products in the gas phase were tentatively identified: 25 compounds of the first-generation products contained C13-C15 species, 9 compounds of the second-generation products contained C8-C11 species, whereas 8 compounds of the third-generation products contained C4-C6 species. The products of all three generations consisted of a variety of dicarboxylic-, hydroxy-oxocarboxylic- and oxo-carboxylic acids. The formation mechanisms of some of the products are

  1. A novel geotechnical/geostatistical approach for exploration and production of natural gas from multiple geologic strata, Phase 1

    Energy Technology Data Exchange (ETDEWEB)

    Overbey, W.K. Jr.; Reeves, T.K.; Salamy, S.P.; Locke, C.D.; Johnson, H.R.; Brunk, R.; Hawkins, L. (BDM Engineering Services Co., Morgantown, WV (United States))

    1991-05-01

    This research program has been designed to develop and verify a unique geostatistical approach for finding natural gas resources. The research has been conducted by Beckley College, Inc. (Beckley) and BDM Engineering Services Company (BDMESC) under contract to the US Department of Energy (DOE), Morgantown Energy Technology Center. Phase 1 of the project consisted of compiling and analyzing relevant geological and gas production information in selected areas of Raleigh County, West Virginia, ultimately narrowed to the Eccles, West Virginia, 7 {1/2} minute Quadrangle. The Phase 1 analysis identified key parameters contributing to the accumulation and production of natural gas in Raleigh County, developed analog models relating geological factors to gas production, and identified specific sites to test and verify the analysis methodologies by drilling. Based on the Phase 1 analysis, five sites have been identified with high potential for economic gas production. Phase 2 will consist of drilling, completing, and producing one or more wells at the sites identified in the Phase 1 analyses. The initial well is schedules to the drilled in April 1991. This report summarizes the results of the Phase 1 investigations. For clarity, the report has been prepared in two volumes. Volume 1 presents the Phase 1 overview; Volume 2 contains the detailed geological and production information collected and analyzed for this study.

  2. A direct comparison of protein structure in the gas and solution phase: the Trp-cage

    DEFF Research Database (Denmark)

    Patriksson, Alexandra; Adams, Christopher M; Kjeldsen, Frank;

    2007-01-01

    Molecular dynamics simulations of zwitterions of the Trp-cage protein in the gas phase show that the most stable ion in vacuo has preserved the charge locations acquired in solution. A direct comparison of the gas and solution-phase structures reveals that, despite the similarity in charge location......, there is significant difference in the structures, with a substantial increase in hydrogen bonds and exposure of hydrophobic parts in the gas phase. The structure of the salt bridge in the gas phase is also much more stable than in the (experimental) solution structure....

  3. Fatigue modelling for gas nitriding

    Directory of Open Access Journals (Sweden)

    H. Weil

    2016-10-01

    Full Text Available The present study aims to develop an algorithm able to predict the fatigue lifetime of nitrided steels. Linear multi-axial fatigue criteria are used to take into account the gradients of mechanical properties provided by the nitriding process. Simulations on rotating bending fatigue specimens are made in order to test the nitrided surfaces. The fatigue model is applied to the cyclic loading of a gear from a simulation using the finite element software Ansys. Results show the positive contributions of nitriding on the fatigue strength

  4. Dynamic Modeling of Phase Crossings in Two-Phase Flow

    DEFF Research Database (Denmark)

    Madsen, Søren; Veje, Christian; Willatzen, Morten

    2012-01-01

    of the variables and are usually very slow to evaluate. To overcome these challenges, we use an interpolation scheme with local refinement. The simulations show that the method handles crossing of the saturation lines for both liquid to two-phase and two-phase to gas regions. Furthermore, a novel result obtained...... in this work, the method is stable towards dynamic transitions of the inlet/outlet boundaries across the saturation lines. Results for these cases are presented along with a numerical demonstration of conservation of mass under dynamically varying boundary conditions. Finally we present results...

  5. Evaluation of new ionic liquids as high stability selective stationary phases in gas chromatography.

    Science.gov (United States)

    González Álvarez, Jaime; Blanco Gomis, Domingo; Arias Abrodo, Pilar; Díaz Llorente, Daniel; Busto, Eduardo; Ríos Lombardía, Nicolás; Gotor Fernández, Vicente; Gutiérrez Álvarez, María Dolores

    2011-05-01

    Two ionic liquids (ILs), namely (S,S)-1-butyl-3-(2'-hydroxy-cyclohexyl)-3H-imidazol-1-ium tetrafluoroborate and (S,S)-1-butyl-3-(2'-acetyl-cyclohexyl)-3H-imidazol-1-ium tetrafluoroborate have been employed as stationary phases in capillary gas chromatography. These new phases exhibit a column efficiency of 1,600 and 2,100 plates m(-1) for IL 1 and IL 2, respectively, a wide operating temperature range and good thermal stability (bleeding temperature of 250 °C for IL 1 and 160 °C for IL 2). Inverse gas chromatography (GC) analyses were used to study the solvation properties of these ILs through a linear solvation energy model. The application of these ILs as new GC stationary phases was studied. These stationary phases exhibited unique selectivity for many organic substances, such as alkanes, ketones, esters, and aromatic compounds. The efficient separation of several mixtures containing compounds of different polarities and the good separation of fatty acid methyl esters (FAMEs) and cis/trans isomers indicate that these ILs may be applicable as a new type of GC stationary phases.

  6. An Unsteady Heterogeneous Mass Transfer Model for Gas Absorption Enhanced by Dispersed Third Phase Droplets%第三分散相液滴增强气体吸收的一维非稳态非均相传质模型

    Institute of Scientific and Technical Information of China (English)

    沈树华; 马友光; 卢素敏; 朱春英

    2009-01-01

    A model for one-dimensional unsteady heterogeneous mass transfer was developed based on Danck-werts' surface renewal theory in order to describe the mass transfer enhancement of absorption process for a slightly soluble gas in a gas-liquid-liquid system. The model accounts for the mass transfer resistance within the dispersed phase and the effect of emulsion viscosity on mass transfer. An analytical solution for enhancement factor was ob-tained by Laplace domain transformation. The absorption rates of carbon dioxide in the dodecane-in-water and cas-tor oil-in-water systems were measured in a thermostatic reactor, and the enhancement factors were calculated at different volume fractions of dispersed phase and stirrer speeds. The model predictions agree well with the experi-mental data.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2009-02-01

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

  8. Simulation Model of Membrane Gas Separator Using Aspen Custom Modeler

    Energy Technology Data Exchange (ETDEWEB)

    Song, Dong-keun [Korea Institute of Machinery and Materials, Daejeon (Korea, Republic of); Shin, Gahui; Yun, Jinwon; Yu, Sangseok [Chungnam Nat’l Univ., Daejeon (Korea, Republic of)

    2016-12-15

    Membranes are used to separate pure gas from gas mixtures. In this study, three different types of mass transport through a membrane were developed in order to investigate the gas separation capabilities of a membrane. The three different models typically used are a lumped model, a multi-cell model, and a discretization model. Despite the multi-cell model producing similar results to a discretization model, the discretization model was selected for this investigation, due to the cell number dependence of a multi-cell model. The mass transport model was then used to investigate the effects of pressure difference, flow rate, total exposed area, and permeability. The results showed that the pressure difference increased with the stage cut, but the selectivity was a trade-off for the increasing pressure difference. Additionally, even though permeability is an important parameter, the selectivity and stage cut of the membrane converged as permeability increased.

  9. Prediction of Three-Phase Capillary Pressure using a Network Model Anchored to Two-Phase Data

    OpenAIRE

    Dale, Elisabeth Iren; Dijke, Marinus I. J. van; Skauge, Arne

    2008-01-01

    Three-phase capillary pressure is difficult to measure experimentally and therefore has to be estimated by other methods. In this work a network model was applied to generate a consistent set of two-phase and three-phase capillary pressure curves. Experimental data for two-phase, gas-oil and oil-water, capillary pressure from a North Sea reservoir was used in this study. The network model was anchored to the measured two-phase data, and three-phase capillary pressure was constr...

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

    Science.gov (United States)

    Mandal, Rajib

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

  11. Measurement of Gas-phase Acids in Diesel Exhaust

    Science.gov (United States)

    Wentzell, J. J.; Liggio, J.; Li, S.; Vlasenko, A. L.; Staebler, R. M.; Brook, J.; Lu, G.; Poitras, M.; Chan, T.

    2012-12-01

    Gas-phase acids were measured using chemical ionization mass spectrometry (CIMS) as part of the Diesel Engine Emission Research Experiment (DEERE). The CIMS technique, utilizing acetate ion (CH3COO-) as a reagent ion, proved to be a rapid (measurements on the order of seconds) and sensitive (several counts/pptv) method of quantifying the acid emissions. Diluted diesel exhaust measurements were made from a Constant Volume Sampling dilution tunnel using a light duty (1.9L turbocharged Volkswagen Jetta TDI) diesel engine equipped with an OEM diesel oxidation catalyst and exhaust gas recirculation, mounted on an engine dynamometer. Acids measured included isocyanic, nitrous, nitric, propionic and sum of lactic and oxalic, as well as other unidentified compounds. Complimentary measurements of CO, CO2, Total Hydrocarbon (THC), and NOx, were also performed. Several engine modes (different engine rpm and torque outputs) at steady state were examined to determine their effect on acid emissions. Emission rates with respect to NOx and fuel based emission factors were determined. Measurements of HONO fuel emission factors agree well with real-world measurements within a traffic tunnel.1 The first estimate of isocyanic acid emission factors from a diesel engine is reported, and suggests that the emission of this highly toxic compound in diesel exhaust should not be ignored. 1. Kurtenbach, R., Becker, K. H., Gomes, J. A. G., Kleffmann, J.,Lorzer, J. C., Spittler, M., Wiesen, P., Ackermann, R., Geyer, A.,and Platt, U.: Investigations of emissions and heterogeneous formation of HONO in a road traffic tunnel, Atmos. Environ., 35, 3385-3394, doi:10.1016/S1352-2310(01)00138-8, 2001.

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

    DEFF Research Database (Denmark)

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

    2013-01-01

    In this work, the validity of electrical conductivity relaxation (ECR) as a method for the assessment of chemical surface exchange, kchem, and bulk diffusion, Dchem, coefficients is investigated with respect to mass transport limitations in the gas phase. A model encompassing both the oxygen...... is evident and modeled apparent activation energies for kchem are shown to decrease significantly. A criteria for the validity of Dchem is introduced while no such measure could be introduced for kchem. The effect of experimental parameters and material properties on mass transport limitations are presented...

  13. Studies on Macro—kinetics of Gas Phase Polymerization of Butadiene with Rare—earch Catalyst

    Institute of Scientific and Technical Information of China (English)

    FANGDonyu; SUNJianzhong; 等

    2002-01-01

    The study of the kinetics of gas phase polymerization of butadiene with heterogeneous catalyst based on neodymium(Nd) was carried out.The effects of reaction temperature,reaction pressure,dispersing medium, and types of catalyst on kinetics of polymerization were investigated .A kinetic model with two kinds of active sites was proposed.The results show that the effects of the reaction temperature and the types of dispersing medium and catalyst on the kinetic performance of polymerization are significant,and that the combined model of first and second order decay of active site of catalyst can be used to describe the phenomena.

  14. Ab Initio Studies on the Preferred Site of Protonation in Cytisine in the Gas Phase and Water

    Directory of Open Access Journals (Sweden)

    Małgorzata Darowska

    2005-01-01

    Full Text Available Abstract: Ab initio calculations (HF, MP2, DFT for isolated and PCM for solvated molecules were performed for cytisine (1 and its model compounds: N-methyl-2-pyridone (2 and piperidine (3. Among three heteroatomic functions (carbonyl oxygen, pyridone and piperidine nitrogens considered as the possible sites of protonation in 1, surprisingly the carbonyl oxygen takes preferentially the proton in the gas phase whereas in water the piperidine nitrogen is firstly protonated. For model compounds, the piperidine nitrogen in 3 is more basic than the carbonyl oxygen in 2 in both, the gas phase and water.

  15. Gas phase condensation of superparamagnetic iron oxide-silica nanoparticles - control of the intraparticle phase distribution

    Science.gov (United States)

    Stötzel, C.; Kurland, H.-D.; Grabow, J.; Müller, F. A.

    2015-04-01

    Spherical, softly agglomerated and superparamagnetic nanoparticles (NPs) consisting of maghemite (γ-Fe2O3) and amorphous silica (SiO2) were prepared by CO2 laser co-vaporization (CoLAVA) of hematite powder (α-Fe2O3) and quartz sand (SiO2). The α-Fe2O3 portion of the homogeneous starting mixtures was gradually increased (15 mass%-95 mass%). It was found that (i) with increasing iron oxide content the NPs' morphology changes from a nanoscale SiO2 matrix with multiple γ-Fe2O3 inclusions to Janus NPs consisting of a γ-Fe2O3 and a SiO2 hemisphere to γ-Fe2O3 NPs each carrying one small SiO2 lens on its surface, (ii) the multiple γ-Fe2O3 inclusions accumulate at the NPs' inner surfaces, and (iii) all composite NPs are covered by a thin layer of amorphous SiO2. These morphological characteristics are attributed to (i) the phase segregation of iron oxide and silica within the condensed Fe2O3-SiO2 droplets, (ii) the temperature gradient within these droplets which arises during rapid cooling in the CoLAVA process, and (iii) the significantly lower surface energy of silica when compared to iron oxide. The proposed growth mechanism of these Fe2O3-SiO2 composite NPs during gas phase condensation can be transferred to other systems comprising a glass-network former and another component that is insoluble in the regarding glass. Thus, our model will facilitate the development of novel functional composite NPs for applications in biomedicine, optics, electronics, or catalysis.Spherical, softly agglomerated and superparamagnetic nanoparticles (NPs) consisting of maghemite (γ-Fe2O3) and amorphous silica (SiO2) were prepared by CO2 laser co-vaporization (CoLAVA) of hematite powder (α-Fe2O3) and quartz sand (SiO2). The α-Fe2O3 portion of the homogeneous starting mixtures was gradually increased (15 mass%-95 mass%). It was found that (i) with increasing iron oxide content the NPs' morphology changes from a nanoscale SiO2 matrix with multiple γ-Fe2O3 inclusions to Janus NPs

  16. Modeling Greenhouse Gas Emissions from Enteric Fermentation

    NARCIS (Netherlands)

    Kebreab, E.; Tedeschi, L.; Dijkstra, J.; Ellis, J.L.; Bannink, A.; France, J.

    2016-01-01

    Livestock directly contribute to greenhouse gas (GHG) emissions mainly through methane (CH4) and nitrous oxide (N2O) emissions. For cost and practicality reasons, quantification of GHG has been through development of various types of mathematical models. This chapter addresses the utility and limita

  17. Statistical Modeling Efforts for Headspace Gas

    Energy Technology Data Exchange (ETDEWEB)

    Weaver, Brian Phillip [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-03-17

    The purpose of this document is to describe the statistical modeling effort for gas concentrations in WIPP storage containers. The concentration (in ppm) of CO2 in the headspace volume of standard waste box (SWB) 68685 is shown. A Bayesian approach and an adaptive Metropolis-Hastings algorithm were used.

  18. Direct gas-phase synthesis of single-phase {beta}-FeSi{sub 2} nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Bywalez, Robert, E-mail: robert.bywalez@uni-due.de; Orthner, Hans; Mehmedovic, Ervin [University of Duisburg-Essen, IVG, Institute for Combustion and Gas Dynamics - Reactive Fluids (Germany); Imlau, Robert; Kovacs, Andras; Luysberg, Martina [Forschungszentrum Juelich, Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons and Peter Gruenberg Institute 5 (Germany); Wiggers, Hartmut [University of Duisburg-Essen, IVG, Institute for Combustion and Gas Dynamics - Reactive Fluids (Germany)

    2013-09-15

    For the first time, phase-pure {beta}-FeSi{sub 2} nanoparticles were successfully produced by gas-phase synthesis. We present a method to fabricate larger quantities of semiconducting {beta}-FeSi{sub 2} nanoparticles, with crystallite sizes between 10 and 30 nm, for solar and thermoelectric applications utilizing a hot-wall reactor. A general outline for the production of those particles by thermal decomposition of silane and iron pentacarbonyl is provided based on kinetic data. The synthesized particles are investigated by X-ray diffraction and transmission electron microscopy, providing evidence that the as-prepared materials are indeed {beta}-FeSi{sub 2}, while revealing morphological characteristics inherent to the nanoparticles created.

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

    Energy Technology Data Exchange (ETDEWEB)

    Connolly, M.J.; Liekhus, K.J. [Lockheed Martin Idaho Technologies Co., Idaho Falls, ID (United States). Idaho National Engineering and Environmental Lab.; Djordjevic, S.M.; Loehr, C.A.; Spangler, L.R. [Benchmark Environmental Corp. (United States)

    1998-06-01

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

  20. Modeling and steady-state multiplicity analysis of gas-phase polypropylene horizontal stirred bed reactor%气相卧式搅拌釜聚丙烯反应器的模拟及多稳态分析

    Institute of Scientific and Technical Information of China (English)

    刘柱彬; 邱彤; 赵劲松

    2014-01-01

    聚合过程是强放热的非线性过程,这类过程一般存在多稳态现象,且不同的稳态具有不同的局部稳定性。采用气相卧式搅拌釜聚丙烯反应器的Innovene工艺是目前生产聚丙烯最先进的工艺之一。本文开展了该反应器的稳态模拟与多稳态分析研究,对平稳生产、新牌号开发都有着重要的意义。利用Polymer Plus建立了更符合实际且适用于稳定性研究的气相卧式搅拌釜聚丙烯反应器非等温模型,以GPC数据进行聚丙烯反应网络的参数反演。通过灵敏度分析求解系统的多稳态解,通过推理分析的方式判断各个反应区域的稳定性,解决了该问题多稳态研究中的稳定性判断问题,并通过稳定性分析,从本质安全角度出发识别出适于操作的稳态点范围。%The strongly exothermic polymerization process is a nonlinear process which generally have multi-stable phenomenon. Different steady state has different local stability. The Innovene process which uses gas-phase horizontal stirred bed reactor, is one of the most advanced technology for propylene polymerization. A reactor model using Polymer Plus was built. This model is more consistent with actual cases and suitable for steady-state multiplicity analysis. The reaction parameters were obtained by fitting the GPC data of products. The steady-state multiplicity characteristics by the sensitivity analysis of steady-state model were also analyzed. An inferential analysis method for judging the stability of steady-state solutions was proposed, and the intrinsically safe operating range for each reactor area was identified finally. This is an important work for the stable operation and the development of new grades of polypropylene.

  1. Concurrence of aqueous and gas phase contamination of groundwater in the Wattenberg oil and gas field of northern Colorado.

    Science.gov (United States)

    Li, Huishu; Son, Ji-Hee; Carlson, Kenneth H

    2016-01-01

    The potential impact of rapid development of unconventional oil and natural gas resources using hydraulic fracturing and horizontal drilling on regional groundwater quality has received significant attention. Major concerns are methane or oil/gas related hydrocarbon (such as TPHs, BTEX including benzene, toluene, ethybenzene and xylene) leaks into the aquifer due to the failure of casing and/or stray gas migration. Previously, we investigated the relationship between oil and gas activity and dissolved methane concentration in a drinking water aquifer with the major finding being the presence of thermogenic methane contamination, but did not find detectable concentrations of TPHs or BTEX. To understand if aqueous and gas phases from the producing formation were transported concurrently to drinking water aquifers without the presence of oil/gas related hydrocarbons, the ionic composition of three water groups was studied: (1) uncontaminated deep confined aquifer, (2) suspected contaminated groundwater - deep confined aquifer containing thermogenic methane, and (3) produced water from nearby oil and gas wells that would represent aqueous phase contaminants. On the basis of quantitative and spatial analysis, we identified that the "thermogenic methane contaminated" groundwater did not have similarities to produced water in terms of ionic character (e.g. Cl/TDS ratio), but rather to the "uncontaminated" groundwater. The analysis indicates that aquifer wells with demonstrated gas phase contamination have not been contacted by an aqueous phase from oil and gas operations according to the methodology we use in this study and the current groundwater quality data from COGCC. However, the research does not prove conclusively that this the case. The results may provide insight on contamination mechanisms since improperly sealed well casing may result in stray gas but not aqueous phase transport.

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

    KAUST Repository

    Hong, Jongsup

    2015-08-01

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

  3. QCD Phase Transition in a new Hybrid Model Formulation

    CERN Document Server

    Srivastava, P K

    2013-01-01

    Search of a proper and realistic equations of state (EOS) for strongly interacting matter used in the study of QCD phase diagram still appears as a challenging task. Recently, we have constructed a hybrid model description for the quark gluon plasma (QGP) as well as hadron gas (HG) phases where we use a new excluded-volume model for HG and a thermodynamically-consistent quasiparticle model for the QGP phase. We attempt to use them to get a QCD phase boundary and a critical point. We test our hybrid model by reproducing the entire lattice QCD data for strongly interacting matter at zero baryon chemical potential ($\\mu_{B}$)and predict the results at finite $\\mu_{B}$ and $T$.

  4. The interstellar medium in Andromeda's dwarf spheroidal galaxies: II. Multi-phase gas content and ISM conditions

    CERN Document Server

    De Looze, Ilse; Cormier, Diane; Kaneko, Hiroyuki; Kuno, Nario; Young, Lisa; Bendo, George J; Boquien, Mederic; Fritz, Jacopo; Gentile, Gianfranco; Kennicutt, Robert C; Madden, Suzanne C; Smith, Matthew W L; Wilson, Christine D

    2016-01-01

    We make an inventory of the interstellar medium material in three low-metallicity dwarf spheroidal galaxies of the Local Group (NGC147, NGC185 and NGC205). Ancillary HI, CO, Spitzer IRS spectra, H{\\alpha} and X-ray observations are combined to trace the atomic, cold and warm molecular, ionised and hot gas phases. We present new Nobeyama CO(1-0) observations and Herschel SPIRE FTS [CI] observations of NGC205 to revise its molecular gas content. We derive total gas masses of M_gas = 1.9-5.5x10^5 Msun for NGC185 and M_gas = 8.6-25.0x10^5 Msun for NGC205. Non-detections combine to an upper limit on the gas mass of M_gas =< 0.3-2.2x10^5 Msun for NGC147. The observed gas reservoirs are significantly lower compared to the expected gas masses based on a simple closed-box model that accounts for the gas mass returned by planetary nebulae and supernovae. The gas-to-dust mass ratios GDR~37-107 and GDR~48-139 are also considerably lower compared to the expected GDR~370 and GDR~520 for the low metal abundances in NGC 1...

  5. Confined Phase Envelope of Gas-Condensate Systems in Shale Rocks

    Science.gov (United States)

    Nagy, Stanislaw; Siemek, Jakub

    2014-12-01

    Natural gas from shales (NGS) and from tight rocks are one of the most important fossil energy resource in this and next decade. Significant increase in gas consumption, in all world regions, will be marked in the energy sector. The exploration of unconventional natural gas & oil reservoirs has been discussed recently in many conferences. This paper describes the complex phenomena related to the impact of adsorption and capillary condensation of gas-condensate systems in nanopores. New two phase saturation model and new algorithm for search capillary condensation area is discussed. The algorithm is based on the Modified Tangent Plane Criterion for Capillary Condensation (MTPCCC) is presented. The examples of shift of phase envelopes are presented for selected composition of gas-condensate systems. Gaz ziemny z łupków (NGS) oraz z ze złóż niskoprzepuszczalnych (typu `tight') staje się jednym z najważniejszych zasobów paliw kopalnych, w tym i następnym dziesięcioleciu. Znaczący wzrost zużycia gazu we wszystkich regionach świata zaznacza się głównie w sektorze energetycznym. Rozpoznawanie niekonwencjonalnych złóż gazu ziemnego i ropy naftowej w ostatnim czasie jest omawiane w wielu konferencjach. Niniejszy artykuł opisuje złożone zjawiska związane z wpływem adsorpcji i kapilarnej kondensacji w nanoporach w złożach gazowo-kondensatowych. Pokazano nowy dwufazowy model równowagowy dwufazowy i nowy algorytm wyznaczania krzywej nasycenia w obszarze kondensacji kapilarnej. Algorytm bazuje na kryterium zmodyfikowanym płaszczyzny stycznej dla kapilarnej kondensacji (MTPCCC). Przykłady zmiany krzywych nasycenia są przedstawiane w wybranym składzie systemów gazowo- kondensatowych

  6. Evaluation of Turbulence Models in Gas Dispersion

    OpenAIRE

    Moen, Alexander

    2016-01-01

    Several earlier model validation studies for predicting gas dispersion scenarios have been conducted for the three RANS two-equation eddy viscosity turbulence models, the standard k-ε (SKE), Re- Normalisation group k-ε (RNG) and Realizable k-ε (Realizable). However, these studies have mainly validated one or two of the models, and have mostly used one simulation case as a basis for determining which model is the best suited for predicting such scenarios. In addition, the studies have shown co...

  7. CHAOS II: Gas-Phase Abundances in NGC 5194

    CERN Document Server

    Croxall, Kevin V; Berg, Danielle; Skillman, Evan D; Moustakas, John

    2015-01-01

    We have observed NGC5194 (M51a) as part of the CHemical Abundances of Spirals (CHAOS) project. Using the Multi Object Double Spectrographs (MODS) on the Large Binocular Telescope (LBT) we are able to measure one or more of the temperature-sensitive auroral lines ([O III] 4363, [N II] 5755, [S III] 6312) and thus measure "direct" gas-phase abundances in 29 individual HII regions. [O III] 4363 is only detected in two HII regions both of which show indications of excitation by shocks. We compare our data to previous direct abundances measured in NGC5194 and find excellent agreement for all but one region (Delta[log(O/H)] ~ 0.04). We find no evidence of trends in Ar/O, Ne/O, or S/O within NGC5194 or compared to other galaxies. We find modest negative gradients in both O/H and N/O with very little scatter (sigma = -0.62) suggests secondary nitrogen production is responsible for a significantly larger fraction of nitrogen (e.g., factor of 8-10) relative to primary production mechanisms than predicted by theoretica...

  8. Gas Phase Conformations of Tetrapeptide Glycine-Phenylalanine-Glycine-Glycine

    Institute of Scientific and Technical Information of China (English)

    Hui-bin Chen; Yao Wang; Xin Chen; Zi-jing Lin

    2012-01-01

    Systematic search of the potential energy surface of tetrapeptide glycine-phenylalanineglycine-glycine (GFGG) in gas phase is conducted by a combination of PM3,HF and BHandHLYP methods.The conformational search method is described in detail.The relative electronic energies,zero point vibrational energies,dipole moments,rotational constants,vertical ionization energies and the temperature.dependent conformational distributions for a number of important conformers are obtained.The structural characteristics of these conformers are analyzed and it is found that the entropic effect is a dominating factor in determining the relative stabilities of the conformers.The measurements of dipole moments and some characteristic IR mode are shown to be effective approaches to verify the theoretical prediction.The structures of the low energy GFGG conformers are also analyzed in their connection with the secondary structures of proteins.Similarity between the local structures of low energy GFGG conformers and the α-helix is discussed and manyβ- and γ-turn local structures in GFGG conformers are found.

  9. Reactions of molecular dications in the gas phase

    CERN Document Server

    Tafadar, N N

    2001-01-01

    This thesis presents the results from a series of experiments investigating the reactivity of gas phase molecular dications with neutral collision partners, at collision energies between 3 and 13 eV in the laboratory frame using a crossed-beam apparatus. The experiments involve measurement of product ion intensities, which are determined by means of time of flight mass spectrometry. The experimental methodology, together with relevant theory is described in the thesis. The relative intensities of product ions formed are a powerful probe of the reaction mechanism. Where appropriate, the reactions are examined for isotope effects by using the isotopic analogue of the neutral collision partner. Our investigation of the CF sub 3 sup 2 sup + /Ar collision system shows neutral loss and electron transfer dominating the product ion yield. The variation of the neutral loss ion yield with collision energy provides a first estimate of the bond energy of the weak CF sub 2 sup 2 sup + -F bond. Ab initio calculations indic...

  10. Visible and ultraviolet spectroscopy of gas phase rhodamine 575 cations.

    Science.gov (United States)

    Daly, Steven; Kulesza, Alexander; Knight, Geoffrey; MacAleese, Luke; Antoine, Rodolphe; Dugourd, Philippe

    2015-06-04

    The visible and ultraviolet spectroscopy of gas phase rhodamine 575 cations has been studied experimentally by action-spectroscopy in a modified linear ion trap between 220 and 590 nm and by time-dependent density functional theory (TDDFT) calculations. Three bands are observed that can be assigned to the electronic transitions S0 → S1, S0 → S3, and S0 → (S8,S9) according to the theoretical prediction. While the agreement between theory and experiment is excellent for the S3 and S8/S9 transitions, a large shift in the value of the calculated S1 transition energy is observed. A theoretical analysis of thermochromism, potential vibronic effects, and-qualitatively-electron correlation revealed it is mainly the latter that is responsible for the failure of TDDFT to accurately reproduce the S1 transition energy, and that a significant thermochromic shift is also present. Finally, we investigated the nature of the excited states by analyzing the excitations and discussed their different fragmentation behavior. We hypothesize that different contributions of local versus charge transfer excitations are responsible for 1-photon versus 2-photon fragmentation observed experimentally.

  11. A Robust Computational Method for Coupled Liquid-liquid Phase Separation and Gas-particle Partitioning Predictions of Multicomponent Aerosols

    Science.gov (United States)

    Zuend, A.; Di Stefano, A.

    2014-12-01

    Providing efficient and reliable model predictions for the partitioning of atmospheric aerosol components between different phases (gas, liquids, solids) is a challenging problem. The partitioning of water, various semivolatile organic components, inorganic acids, bases, and salts, depends simultaneously on the chemical properties and interaction effects among all constituents of a gas + aerosol system. The effects of hygroscopic particle growth on the water contents and physical states of potentially two or more liquid and/or solid aerosol phases in turn may significantly affect multiphase chemistry, the direct effect of aerosols on climate, and the ability of specific particles to act as cloud condensation or ice nuclei. Considering the presence of a liquid-liquid phase separation in aerosol particles, which typically leads to one phase being enriched in rather hydrophobic compounds and the other phase enriched in water and dissolved electrolytes, adds a high degree of complexity to the goal of predicting the gas-particle partitioning of all components. Coupled gas-particle partitioning and phase separation methods are required to correctly account for the phase behaviour of aerosols exposed to varying environmental conditions, such as changes to relative humidity. We present new theoretical insights and a substantially improved algorithm for the reliable prediction of gas-particle partitioning at thermodynamic equilibrium based on the Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model. We introduce a new approach for the accurate prediction of the phase distribution of multiple inorganic ions between two liquid phases, constrained by charge balance, and the coupling of the liquid-liquid equilibrium model to a robust gas-particle partitioning algorithm. Such coupled models are useful for exploring the range of environmental conditions leading to complete or incomplete miscibility of aerosol constituents which will affect

  12. The effect of multilayer ice chemistry on gas-phase deuteration in starless cores

    CERN Document Server

    Sipilä, O; Taquet, V

    2016-01-01

    Aims. We aim to investigate whether a multilayer ice model can be as successful as a bulk ice model in reproducing the observed abundances of various deuterated gas-phase species toward starless cores. Methods. We calculate abundances for various deuterated species as functions of time adopting fixed physical conditions. We also estimate abundance gradients by adopting a modified Bonnor-Ebert sphere as a core model. In the multilayer ice scenario, we consider desorption from one or several monolayers on the surface. Results. We find that the multilayer model predicts abundances of $\\rm DCO^+$ and $\\rm N_2D^+$ that are about an order of magnitude lower than observed, caused by the trapping of CO and $\\rm N_2$ into the grain mantle. As a result of the mantle trapping, deuteration efficiency in the gas phase increases and we find stronger deuterium fractionation in ammonia than what has been observed. Another distinguishing feature of the multilayer model is that $\\rm D_3^+$ becomes the main deuterated ion at hi...

  13. Mathematical Model and Advanced Control for Gas-phase Olefin Polymerization in Fluidized-bed Catalytic Reactors%气相石蜡聚合在流化床催化反应器中的数学模型和先进控制

    Institute of Scientific and Technical Information of China (English)

    Ahmmed S. Ibrehem; Mohamed Azlan Hussain; Nayef M. Ghasem

    2008-01-01

    In this study, the developments in modeling gas-phase catalyzed olefin polymerization fluidized-bed reactors (FBR) using Ziegler-Natta catalyst is presented. The modified mathematical model to account for mass and heat transfer between the solid particles and the surrounding gas in the emulsion phase is developed in this work to include site activation reaction. This model developed in the present study is subsequently compared with well-known models, namely, the bubble-growth, well-mixed and the constant bubble size models for porous and non porous catalyst. The results we obtained from the model was very close to the constant bubble size model, well-mixed model and bubble growth model at the beginning of the reaction but its overall behavior changed and is closer to the weft-mixed model compared with the bubble growth model and constant bubble size model after half an hour of operation. Neural-network based predictive controller are implemented to control the system and com-pared with the conventional PID controller, giving acceptable results.

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

    Science.gov (United States)

    Chen, Mingliang; Lin, Zijing

    2007-10-01

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

  15. DEMONSTRATION OF FUEL CELLS TO RECOVER ENERGY FROM LANDFILL GAS: PHASE II. PRETREATMENT SYSTEM PERFORMANCE MEASUREMENT

    Science.gov (United States)

    The report describes Phase II of a demonstration of the utilization of commercial phosphoric acid fuel cells to recover energy from landfill gas. This phase consisted primarily of the construction and testing of a Gas Pretreatment Unit (GPU) whose function is to remove those impu...

  16. Development of Peptide Nanotube-Modified Biosensors for Gas-Phase Organophosphate Detection

    Science.gov (United States)

    2013-03-01

    Chemistry, vol. 78: 835-843, 2006. 23. Marrs, T. C., Organophosphate Poisoning , Pharmaceutical Therapy, vol. 58: 51- 66, 1993. 24. Mlsna, T. E...DEVELOPMENT OF PEPTIDE NANOTUBE-MODIFIED BIOSENSORS FOR GAS-PHASE ORGANOPHOSPHATE DETECTION...States. AFIT-ENV-13-M-35 DEVELOPMENT OF PEPTIDE NANOTUBE-MODIFIED BIOSENSORS FOR GAS-PHASE ORGANOPHOSPHATE DETECTION THESIS Presented

  17. Third-order gas-liquid phase transition and the nature of Andrews critical point

    Directory of Open Access Journals (Sweden)

    Tian Ma

    2011-12-01

    Full Text Available The main objective of this article is to study the nature of the Andrews critical point in the gas-liquid transition in a physical-vapor transport (PVT system. A dynamical model, consistent with the van der Waals equation near the Andrews critical point, is derived. With this model, we deduce two physical parameters, which interact exactly at the Andrews critical point, and which dictate the dynamic transition behavior near the Andrews critical point. In particular, it is shown that 1 the gas-liquid co-existence curve can be extended beyond the Andrews critical point, and 2 the transition is first order before the critical point, second-order at the critical point, and third order beyond the Andrews critical point. This clearly explains why it is hard to observe the gas-liquid phase transition beyond the Andrews critical point. Furthermore, the analysis leads naturally the introduction of a general asymmetry principle of fluctuations and the preferred transition mechanism for a thermodynamic system. The theoretical results derived in this article are in agreement with the experimental results obtained in (K. Nishikawa and T. Morita, Fluid behavior at supercritical states studied by small-angle X-ray scattering, Journal of Supercritical Fluid, 13 (1998, pp. 143-148. Also, the derived second-order transition at the critical point is consistent with the result obtained in (M. Fisher, Specific heat of a gas near the critical point, Physical Review, 136:6A (1964, pp. A1599-A1604.

  18. School Heating - Gas vs. Electric. Phase 1A - Effect on Construction Costs, (Updating Phase 1 Report Dated January 1965).

    Science.gov (United States)

    Valvoda, Frank R.

    Phase 1A updates the original study of January 1965 and contains the sevenmost recent schools which in their development stages were bid for both gas and electric heating systems. In all cases the bids were for first cost, not for ultimate operating expense. Although the differences were relatively minor, six out of the seven gas bids were lower…

  19. Contact line motion in confined liquid–gas systems: Slip versus phase transition

    KAUST Repository

    Xu, Xinpeng

    2010-11-30

    In two-phase flows, the interface intervening between the two fluid phases intersects the solid wall at the contact line. A classical problem in continuum fluid mechanics is the incompatibility between the moving contact line and the no-slip boundary condition, as the latter leads to a nonintegrable stress singularity. Recently, various diffuse-interface models have been proposed to explain the contact line motion using mechanisms missing from the sharp-interface treatments in fluid mechanics. In one-component two-phase (liquid–gas) systems, the contact line can move through the mass transport across the interface while in two-component (binary) fluids, the contact line can move through diffusive transport across the interface. While these mechanisms alone suffice to remove the stress singularity, the role of fluid slip at solid surface needs to be taken into account as well. In this paper, we apply the diffuse-interface modeling to the study of contact line motion in one-component liquid–gas systems, with the fluid slip fully taken into account. The dynamic van der Waals theory has been presented for one-component fluids, capable of describing the two-phase hydrodynamics involving the liquid–gas transition [A. Onuki, Phys. Rev. E 75, 036304 (2007)]. This theory assumes the local equilibrium condition at the solid surface for density and also the no-slip boundary condition for velocity. We use its hydrodynamicequations to describe the continuum hydrodynamics in the bulk region and derive the more general boundary conditions by introducing additional dissipative processes at the fluid–solid interface. The positive definiteness of entropy production rate is the guiding principle of our derivation. Numerical simulations based on a finite-difference algorithm have been carried out to investigate the dynamic effects of the newly derived boundary conditions, showing that the contact line can move through both phase transition and slip, with their relative

  20. Beyond pressureless gas dynamics : Quadrature-based velocity moment models

    CERN Document Server

    Chalons, Christophe; Massot, Marc

    2010-01-01

    Following the seminal work of F. Bouchut on zero pressure gas dynamics which has been extensively used for gas particle-flows, the present contribution investigates quadrature-based velocity moments models for kinetic equations in the framework of the infinite Knudsen number limit, that is, for dilute clouds of small particles where the collision or coalescence probability asymptotically approaches zero. Such models define a hierarchy based on the number of moments and associated quadrature nodes, the first level of which leads to pressureless gas dynamics. We focus in particular on the four moment model where the flux closure is provided by a two-node quadrature in the velocity phase space and provide the right framework for studying both smooth and singular solutions. The link with both the kinetic underlying equation as well as with zero pressure gas dynamics is provided and we define the notion of measure solutions as well as the mathematical structure of the resulting system of four PDEs. We exhibit a fa...

  1. Gas holdup in a reciprocating plate bioreactor: Non-Newtonian - liquid phase

    Directory of Open Access Journals (Sweden)

    Naseva Olivera S.

    2002-01-01

    Full Text Available The gas holdup was studied in non-newtonian liquids in a gas-liquid and gas-liquid-solid reciprocating plate bioreactor. Aqueous solutions of carboxy methyl cellulose (CMC; Lucel, Lučane, Yugoslavia of different degrees of polymerization (PP 200 and PP 1000 and concentration (0,5 and 1%, polypropylene spheres (diameter 8.3 mm; fraction of spheres: 3.8 and 6.6% by volume and air were used as the liquid, solid and gas phase. The gas holdup was found to be dependent on the vibration rate, the superficial gas velocity, volume fraction of solid particles and Theological properties of the liquid ohase. Both in the gas-liquid and gas-liquid-solid systems studied, the gas holdup increased with increasing vibration rate and gas flow rate. The gas holdup was higher in three-phase systems than in two-phase ones under otter operating conditions being the same. Generally the gas holdup increased with increasing the volume fraction of solid particles, due to the dispersion action of the solid particles, and decreased with increasing non-Newtonian behaviour (decreasing flow index i.e. with increasing degree of polymerization and solution concentration of CMC applied, as a result of gas bubble coalescence.

  2. Comparative assessment of three-phase oil relative permeability models

    Science.gov (United States)

    Ranaee, Ehsan; Riva, Monica; Porta, Giovanni M.; Guadagnini, Alberto

    2016-07-01

    We assess the ability of 11 models to reproduce three-phase oil relative permeability (kro) laboratory data obtained in a water-wet sandstone sample. We do so by considering model performance when (i) solely two-phase data are employed to render predictions of kro and (ii) two and three-phase data are jointly used for model calibration. In the latter case, a Maximum Likelihood (ML) approach is used to estimate model parameters. The tested models are selected among (i) classical models routinely employed in practical applications and implemented in commercial reservoir software and (ii) relatively recent models which are considered to allow overcoming some drawbacks of the classical formulations. Among others, the latter set of models includes the formulation recently proposed by Ranaee et al., which has been shown to embed the critical effects of hysteresis, including the reproduction of oil remobilization induced by gas injection in water-wet media. We employ formal model discrimination criteria to rank models according to their skill to reproduce the observed data and use ML Bayesian model averaging to provide model-averaged estimates (and associated uncertainty bounds) of kro by taking advantage of the diverse interpretive abilities of all models analyzed. The occurrence of elliptic regions is also analyzed for selected models in the framework of the classical fractional flow theory of displacement. Our study confirms that model outcomes based on channel flow theory and classical saturation-weighted interpolation models do not generally yield accurate reproduction of kro data, especially in the regime associated with low oil saturations, where water alternating gas injection (WAG) techniques are usually employed for enhanced oil recovery. This negative feature is not observed in the model of Ranaee et al. (2015) due to its ability to embed key effects of pore-scale phase distributions, such as hysteresis effects and cycle dependency, for modeling kro observed

  3. Multifragmentation and the liquid-gas phase transition: an experimental overview

    CERN Document Server

    Trautmann, W

    2005-01-01

    Two roads are presently being followed in order to establish the existence of a liquid-gas phase transition in finite nuclear systems from nuclear reactions at high energy. The clean experiment of observing the thermodynamic properties of a finite number of nucleons in a container is presently only possible with the computer. Performed with advanced nuclear transport models, it has revealed the first-order character of the transition and allowed the extraction of the pertinent thermodynamic parameters. The validity of the applied theory is being confirmed by comparing its predictions for heavy-ion reactions with exclusive experiments. The second approach is experimentally more direct. Signals of the transition are searched for by analysing reaction data within the framework of thermodynamics of small systems. A variety of potential signals has been investigated and found to be qualitatively consistent with the expectations for the phase transition. Many of them are well reproduced with percolation models whic...

  4. Gas Phase Chromatography of some Group 4, 5, and 6 Halides

    Energy Technology Data Exchange (ETDEWEB)

    Sylwester, Eric Robert [Univ. of California, Berkeley, CA (United States)

    1998-10-01

    Gas phase chromatography using The Heavy Element Volatility Instrument (HEVI) and the On Line Gas Apparatus (OLGA III) was used to determine volatilities of ZrBr4, HfBr4, RfBr4, NbBr5, TaOBr3, HaCl5, WBr6, FrBr, and BiBr3. Short-lived isotopes of Zr, Hf, Rf, Nb, Ta, Ha, W, and Bi were produced via compound nucleus reactions at the 88-Inch Cyclotron at Lawrence Berkeley National Laboratory and transported to the experimental apparatus using a He gas transport system. The isotopes were halogenated, separated from the other reaction products, and their volatilities determined by isothermal gas phase chromatography. Adsorption Enthalpy (ΔHa) values for these compounds were calculated using a Monte Carlo simulation program modeling the gas phase chromatography column. All bromides showed lower volatility than molecules of similar molecular structures formed as chlorides, but followed similar trends by central element. Tantalum was observed to form the oxybromide, analogous to the formation of the oxychloride under the same conditions. For the group 4 elements, the following order in volatility and ΔHa was observed: RfBr4 > ZrBr4 > HfBr4. The ΔHa values determined for the group 4, 5, and 6 halides are in general agreement with other experimental data and theoretical predictions. Preliminary experiments were performed on Me-bromides. A new measurement of the half-life of 261Rf was performed. 261Rf was produced via the 248Cm(18O, 5n) reaction and observed with a half-life of 74-6+7 seconds, in excellent agreement with the previous measurement of 78-6+11 seconds. We recommend a new half-life of 75±7 seconds for 261Rf based on these two measurements. Preliminary studies in transforming HEVI from an isothermal (constant

  5. 75 FR 53371 - Liquefied Natural Gas Facilities: Obtaining Approval of Alternative Vapor-Gas Dispersion Models

    Science.gov (United States)

    2010-08-31

    ... of Alternative Vapor-Gas Dispersion Models AGENCY: Pipeline and Hazardous Materials Safety... provides guidance on the requirements for obtaining approval of alternative vapor-gas dispersion models... vapor-gas dispersion. Certain mathematical models and other parameters must be used to calculate the...

  6. Mathematical modeling of disperse two-phase flows

    CERN Document Server

    Morel, Christophe

    2015-01-01

    This book develops the theoretical foundations of disperse two-phase flows, which are characterized by the existence of bubbles, droplets or solid particles finely dispersed in a carrier fluid, which can be a liquid or a gas. Chapters clarify many difficult subjects, including modeling of the interfacial area concentration. Basic knowledge of the subjects treated in this book is essential to practitioners of Computational Fluid Dynamics for two-phase flows in a variety of industrial and environmental settings. The author provides a complete derivation of the basic equations, followed by more advanced subjects like turbulence equations for the two phases (continuous and disperse) and multi-size particulate flow modeling. As well as theoretical material, readers will discover chapters concerned with closure relations and numerical issues. Many physical models are presented, covering key subjects including heat and mass transfers between phases, interfacial forces and fluid particles coalescence and breakup, a...

  7. Air-sea transfer of gas phase controlled compounds

    Science.gov (United States)

    Yang, M.; Bell, T. G.; Blomquist, B. W.; Fairall, C. W.; Brooks, I. M.; Nightingale, P. D.

    2016-05-01

    Gases in the atmosphere/ocean have solubility that spans several orders of magnitude. Resistance in the molecular sublayer on the waterside limits the air-sea exchange of sparingly soluble gases such as SF6 and CO2. In contrast, both aerodynamic and molecular diffusive resistances on the airside limit the exchange of highly soluble gases (as well as heat). Here we present direct measurements of air-sea methanol and acetone transfer from two open cruises: the Atlantic Meridional Transect in 2012 and the High Wind Gas Exchange Study in 2013. The transfer of the highly soluble methanol is essentially completely airside controlled, while the less soluble acetone is subject to both airside and waterside resistances. Both compounds were measured concurrently using a proton-transfer-reaction mass spectrometer, with their fluxes quantified by the eddy covariance method. Up to a wind speed of 15 m s-1, observed air-sea transfer velocities of these two gases are largely consistent with the expected near linear wind speed dependence. Measured acetone transfer velocity is ∼30% lower than that of methanol, which is primarily due to the lower solubility of acetone. From this difference we estimate the “zero bubble” waterside transfer velocity, which agrees fairly well with interfacial gas transfer velocities predicted by the COARE model. At wind speeds above 15 m s-1, the transfer velocities of both compounds are lower than expected in the mean. Air-sea transfer of sensible heat (also airside controlled) also appears to be reduced at wind speeds over 20 m s-1. During these conditions, large waves and abundant whitecaps generate large amounts of sea spray, which is predicted to alter heat transfer and could also affect the air-sea exchange of soluble trace gases. We make an order of magnitude estimate for the impacts of sea spray on air-sea methanol transfer.

  8. The gas phase origin of complex organic molecules precursors in prestellar cores

    Science.gov (United States)

    Bacmann, A.; Faure, A.

    2016-05-01

    Complex organic molecules (COMs) have long been observed in the warm regions surrounding nascent protostars. The recent discovery of oxygen-bearing COMs like methyl formate or dimethyl ether in prestellar cores (Bacmann et al. [2]), where gas and dust temperatures rarely exceed 10-15 K, has challenged the previously accepted models according to which COM formation relied on the diffusion of heavy radicals on warm (˜30 K) grains. Following these detections, new questions have arisen: do non-thermal processes play a role in increasing radical mobility or should new gas-phase routes be explored? The radicals involved in the formation of the aforementioned COMs, HCO and CH3O represent intermediate species in the grain-surface synthesis of methanol which proceeds via successive hydrogenations of CO molecules in the ice. We present here observations of methanol and its grain-surface precursors HCO, H2CO, CH3O in a sample of prestellar cores and derive their relative abundances. We find that the relative abundances HCO:H2CO:CH3O:CH3OH are constant across the core sample, close to 10:100:1:100. Our results also show that the amounts of HCO and CH3O are consistent with a gas-phase synthesis of these species from H2CO and CH3OH via radical-neutral or ion-molecule reactions followed by dissociative recombinations. Thus, while grain chemistry is necessary to explain the abundances of the parent volatile CH3OH, and possibly H2CO, the reactive species HCO and CH3O might be daughter molecules directly produced in the gas-phase.

  9. MODELING AND AVAILABILITY ANALYZES OF A COMPLEX GAS PIPELINE NETWORK

    Energy Technology Data Exchange (ETDEWEB)

    Ainouche, A.; Ainouche, H.

    2007-07-01

    The network reliability, in the way of security of supply of international markets, is proved to be an essential criterion for the conservation of the market shares and the conquest of new customers. In relation with the importance and the existing configurations diversity of gas pipelines networks, the obtaining of a global availability model of a network is difficult to implement by the use of a classic approach based on the analysis of the whole of failure risks, the definition of their probability and the estimation of their impact in term of productivity. This because mainly of the huge dimensions of the phase space that would result from such a conception. To get round this problem we implemented a systemic type approach for the modeling of the availability of a complex gas pipelines network. The approach of modeling is of 'bottom-up' type. The model of coordination is a model of flow maximization whose formalization requires the representation of the gas pipeline network by the graphs theory. The developed tool can also be used as a stand of experimentation and to define by simulation the impact of every decision having the tendency to improve the availability of the network. (auth)

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

    Directory of Open Access Journals (Sweden)

    Anna Kachina

    2007-01-01

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

  11. Critical temperature for the nuclear liquid-gas phase transition (from multifragmentation and fission)

    CERN Document Server

    Karnaukhov, V A; Budzanowski, A; Avdeyev, S P; Botvina, A S; Cherepanov, E A; Karcz, W; Kirakosyan, V V; Rukoyatkin, P A; Skwirczynska, I; Norbeck, E

    2008-01-01

    Critical temperature Tc for the nuclear liquid-gas phase transition is stimated both from the multifragmentation and fission data. In the first case,the critical temperature is obtained by analysis of the IMF yields in p(8.1 GeV)+Au collisions within the statistical model of multifragmentation (SMM). In the second case, the experimental fission probability for excited 188Os is compared with the calculated one with Tc as a free parameter. It is concluded for both cases that the critical temperature is higher than 16 MeV.

  12. The two-dimensional alternative binary L-J system: liquid-gas phase diagram

    Institute of Scientific and Technical Information of China (English)

    张陟; 陈立溁

    2003-01-01

    A two-dimensional (2D) binary system without considering the Lennard-Jones (L-J) potential has been studied by using the Collins model. In this paper, we introduce the L-J potential into the 2D binary system and consider the existence of the holes that are called the "molecular fraction". The liquid-gas phase diagram of the 2D alternative binary L-J system is obtained. The results are quite analogous to the behaviour of 3D substances.

  13. A stable aminothioketyl radical in the gas phase.

    Science.gov (United States)

    Zimnicka, Magdalena; Gregersen, Joshua A; Tureček, František

    2011-07-06

    We report the first preparation of a stable aminothioketyl radical, CH(3)C(•)(SH)NHCH(3) (1), by fast electron transfer to protonated thioacetamide in the gas phase. The radical was characterized by neutralization-reionization mass spectrometry and ab initio calculations at high levels of theory. The unimolecular dissociations of 1 were elucidated with deuterium-labeled radicals CH(3)C(•)(SD)NHCH(3) (1a), CH(3)C(•)(SH)NDCH(3) (1b), CH(3)C(•)(SH)NHCD(3) (1c), and CD(3)C(•)(SH)NHCH(3) (1d). The main dissociations of 1 were a highly specific loss of the thiol H atom and a specific loss of the N-methyl group, which were competitive on the potential energy surface of the ground electronic state of the radical. RRKM calculations on the CCSD(T)/aug-cc-pVTZ potential energy surface indicated that the cleavage of the S-H bond in 1 dominated at low internal energies, E(int) < 232 kJ mol(-1). The cleavage of the N-CH(3) bond was calculated to prevail at higher internal energies. Loss of the thiol hydrogen atom can be further enhanced by dissociations originating from the B excited state of 1 when accessed by vertical electron transfer. Hydrogen atom addition to the thioamide sulfur atom is calculated to have an extremely low activation energy that may enable the thioamide group to function as a hydrogen atom trap in peptide radicals. The electronic properties and reactivity of the simple aminothioketyl radical reported here may be extrapolated and applied to elucidate the chemistry of thioxopeptide radicals and cation radicals of interest to protein structure studies.

  14. Histidine-containing radicals in the gas phase.

    Science.gov (United States)

    Turecek, Frantisek; Yao, Chunxiang; Fung, Y M Eva; Hayakawa, Shigeo; Hashimoto, Mami; Matsubara, Hiroshi

    2009-05-21

    Radicals containing the histidine residue have been generated in the gas phase by femtosecond electron transfer to protonated histidine-N-methylamide (1H+), Nalpha-acetylhistidine-N-methylamide (2H+), Nalpha-glycylhistidine (3H+), and Nalpha-histidylglycine (4H+). Radicals generated by collisional electron transfer from dimethyldisulfide to ions 1H+ and 2H+ at 7 keV collision energies were found to dissociate completely on the microsecond time scale, as probed by reionization to cations. The main dissociations produced fragments from the imidazole side chain and the cleavage of the C(alpha)CO bond, whereas products of NCalpha bond cleavage were not observed. Electron transfer from gaseous potassium atoms to ions 3H+ and 4H+ at 2.97 keV collision energies not only caused backbone NCalpha bond dissociations but also furnished fractions of stable radicals that were detected after conversion to anions. Ion structures, ion-electron recombination energies, radical structures, electron affinities, and dissociation and transition-state energies were obtained by combined density functional theory and Møller-Plesset perturbational calculations (B3-PMP2) and basis sets ranging from 6-311+G(2d,p) to aug-cc-pVTZ. The Rice-Ramsperger-Kassel-Marcus theory was used to calculate rate constants on the B3-PMP2 potential energy surfaces to aid interpretation of the mass spectrometric data. The stability of Nalpha-histidylglycine-derived radicals is attributed to an exothermic isomerization in the imidazole ring, which is internally catalyzed by reversible proton transfer from the carboxyl group. The isomerization depends on the steric accessibility of the histidine side chain and the carboxyl group and involves a novel cation radical-COO salt-bridge intermediate.

  15. Gas-Phase Combustion Synthesis of Aluminum Nitride Powder

    Science.gov (United States)

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

    1996-01-01

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

  16. Insights into gas-phase reaction mechanisms of small carbon radicals using isomer-resolved product detection.

    Science.gov (United States)

    Trevitt, Adam J; Goulay, Fabien

    2016-02-17

    For reactive gas-phase environments, including combustion, extraterrestrials atmospheres and our Earth's atmosphere, the availability of quality chemical data is essential for predictive chemical models. These data include reaction rate coefficients and product branching fractions. This perspective overviews recent isomer-resolved production detection experiments for reactions of two of the most reactive gas phase radicals, the CN and CH radicals, with a suite of small hydrocarbons. A particular focus is given to flow-tube experiments using synchrotron photoionization mass spectrometry. Coupled with computational studies and other experiment techniques, flow tube isomer-resolved product detection have provided significant mechanistic details of these radical + neutral reactions with some general patterns emerging.

  17. Research of Characteristics of Gas-liquid Two-phase Pressure Drop in Microreactor

    Directory of Open Access Journals (Sweden)

    Li Dan

    2015-01-01

    Full Text Available With the research system of nitrogen and deionized water, this paper researches the pressure drop of gas-liquid two-phase flow in the circular microchannel with an inner diameter which is respectively 0.9mm and 0.5mm, analyzes the effect of microchannel diameter on gas-liquid two-phase frictional pressure drop in the microchannel reactor, and compares with the result of frictional pressure drop and the predicting result of divided-phase flow pattern. The result shows that, the gas-liquid two-phase frictional pressure drop in the microchannel significantly increases with the decreasing microchannel diameter; Lockhart-Martinelli relationship in divided-phase flow pattern can preferably predict the gas-liquid two-phase frictional pressure drop in the microchannel, but the Tabular constant needs to be corrected.

  18. Interacting holographic generalized cosmic Chaplygin gas model

    Science.gov (United States)

    Naji, Jalil

    2014-03-01

    In this paper we consider a correspondence between the holographic dark energy density and interacting generalized cosmic Chaplygin gas energy density in flat FRW universe. Then, we reconstruct the potential of the scalar field which describe the generalized cosmic Chaplygin cosmology. In the special case we obtain time-dependent energy density and study cosmological parameters. We find stability condition of this model which is depend on cosmic parameter.

  19. A New Void Fraction Measurement Method for Gas-Liquid Two-Phase Flow in Small Channels

    OpenAIRE

    Huajun Li; Haifeng Ji; Zhiyao Huang; Baoliang Wang; Haiqing Li; Guohua Wu

    2016-01-01

    Based on a laser diode, a 12 × 6 photodiode array sensor, and machine learning techniques, a new void fraction measurement method for gas-liquid two-phase flow in small channels is proposed. To overcome the influence of flow pattern on the void fraction measurement, the flow pattern of the two-phase flow is firstly identified by Fisher Discriminant Analysis (FDA). Then, according to the identification result, a relevant void fraction measurement model which is developed by Support Vector Mach...

  20. Coupled LBM-DEM Three-phase Simulation on Gas Flux Seeping from Marine Sediment

    Science.gov (United States)

    Kano, Y.; Sato, T.

    2014-12-01

    One of the main issues of the geological storage of CO2 under the seabed is a risk of CO2 leakage. Once CO2seeps into the ocean, it rises in water column dissolving into seawater, which results in the acidification of seawater and/or returning to the air. Its behaviour significantly depends on flow rate and bubble size (Kano et al., 2009; Dewar et al., 2013). As for porous media, bubble size is generally predicted through simple force balance based on flow rate, surface tension and channel size which is estimated by porosity and grain size. However, in shallow marine sediments, grains could be mobilised and displaced by buoyant gas flow, which causes distinctive phenomena such as blow-out or formation of gas flow conduit. As a result, effective gas flux into seawater can be intermissive, and/or concentrated in narrow area (QICS, 2012; Kawada, 2013). Bubble size is also affected by these phenomena. To predict effective gas flux and bubble size into seawater, three-phase behaviour of gas-water-sediment grains should be revealed. In this presentation, we will report the results of gas-liquid-solid three-phase simulations and their comparisons with experimental and observation data. Size of solid particles is based on grain size composing marine sediments at some CCS project sites. Fluid-particle interactions are solved using the lattice Boltzmann method (LBM), while the particle-particle interactions are treated by coupling with the Discrete Element method (DEM). References: Dewar, M., Wei, W., McNeil, D., Chen, B., 2013. Small-scale modelling of the physiochemical impacts of CO2leaked from sub-seabed reservoirs or pipelines within the North Sea and surrounding waters. Marine Pollution Bulletin 73(2), 504-515. Kano, Y., Sato, T., Kita, J., Hirabayashi, S., Tabeta, S., 2009. Model prediction on the rise of pCO2 in uniform flows by leakage of CO2purposefully stored under the seabed. Int. J. Greenhouse Gas Control, Vol. 3(5), 617-625. Kawada, R. 2014. A study on the

  1. Simulation of gas phase reactions for microcrystalline silicon films fabricated by PECVD

    Institute of Scientific and Technical Information of China (English)

    HE Bao-hua; YANG Shi-e; CHEN Yong-sheng; LU Jing-xiao

    2011-01-01

    We present a numerical gas phase reaction model for hydrogenated microcrystaUine silicon (μc-Si:H) films fi'om SiH and H gas mixtures with plasma enhanced chemical vapor deposition (PECVD). Under the typical μc-Si:H deposition conditions, the concentrations of the species in the plasma are calculated and the effects of silane fraction (SF=[SiH]/[H+SiH]) are investigated. The results show that SiH is the key precursor for μc-Si:H films growth, and other neutral radicals, such as SiH, SiH and SiH, may play some roles in the film deposition. With the silane fraction increasing, the precursor concentration increases, but H atom concentration decreases rapidly, which results in the lower H/SiH ratio.

  2. 基于稀薄气-粒两相流的蒙特卡洛颗粒辐射模型研究%Study of Monte Carlo particles radiation model based on rarefied gas-particle two-phase plume flows

    Institute of Scientific and Technical Information of China (English)

    徐振富; 李洁; 石于中; 刘英; 胡建峰

    2012-01-01

    在气-粒两相相变模型及液态和固态颗粒碰撞、聚合和分离模型的基础上,发展稀薄条件下考虑颗粒辐射的蒙特卡洛颗粒辐射模型.通过对高超声速稀薄环境中的气-粒两相喷流流场的数值模拟,得到气-粒两相流的流场参数,利用所得流场参数作为颗粒辐射模型的初始参数进行颗粒辐射计算,同时考虑了有无探照发射时的光谱辐射强度.结果表明,在颗粒浓度较大时计算两相稀薄流的流场参数,考虑颗粒辐射是必要的,并且考虑有无探照发射对光谱辐射强度数值的影响.%Based on the phase change model of gas-particle two-phase and the collision, consolidation and separation model of liquid and solid particals, the Monte Carlo particle radiation model for rarefied flows was developed. Through simulating the gas-particle two-phase jet flow field of hypersonic rarefied flows,the parameter of two-phase jet flow field was obtained. By using the parameter as the initial coming parameter for the particles radiation model, and considering spectral radiant intensity, particle radiation was calculated. The results show that it's essential to consider the particles radiation for the hypersonic rarefied gas-particle two-phase flows,and the searchlight emission will impact the numerical result.

  3. Gas-solid two-phase turbulent flow in a circulating fluidized bed riser: an experimental and numerical study

    NARCIS (Netherlands)

    He, Y.; Sint Annaland, van M.; Deen, N.G.; Kuipers, J.A.M.

    2006-01-01

    Hydrodynamics of gas-particle two-phase turbulent flow in a circulating fluidized bed riser is studied experimentally by Particle Image Velocimetry (PIV) and numerically with the use of a 3D discrete hard sphere particle model (DPM). Mean particle velocities and RMS velocities are obtained and the i

  4. Modeling CO2 air dispersion from gas driven lake eruptions

    Science.gov (United States)

    Chiodini, Giovanni; Costa, Antonio; Rouwet, Dmitri; Tassi, Franco

    2016-04-01

    The most tragic event of gas driven lake eruption occurred at Lake Nyos (Cameroon) on 21 August 1986, when a dense cloud of CO2 suffocated more than 1700 people and an uncounted number of animals in just one night. The event stimulated a series of researches aimed to understand gas origins, gas release mechanisms and strategies for gas hazard mitigation. Very few studies have been carried out for describing the transport of dense CO2 clouds in the atmosphere. Although from a theoretical point of view, gas dispersion can be fully studied by solving the complete equations system for mass, momentum and energy transport, in actual practice, different simplified models able to describe only specific phases or aspects have to be used. In order to simulate dispersion of a heavy gas and to assess the consequent hazard we used a model based on a shallow layer approach (TWODEE2). This technique which uses depth-averaged variables to describe the flow behavior of dense gas over complex topography represents a good compromise between the complexity of computational fluid dynamic models and the simpler integral models. Recently the model has been applied for simulating CO2 dispersion from natural gas emissions in Central Italy. The results have shown how the dispersion pattern is strongly affected by the intensity of gas release, the topography and the ambient wind speed. Here for the first time we applied TWODEE2 code to simulate the dispersion of the large CO2 clouds released by limnic eruptions. An application concerns the case of the 1986 event at lake Nyos. Some difficulties for the simulations were related to the lack of quantitative information: gas flux estimations are not well constrained, meteorological conditions are only qualitatively known, the digital model of the terrain is of poor quality. Different scenarios were taken into account in order to reproduce the qualitative observations available for such episode. The observations regard mainly the effects of gas on

  5. Phase computations and phase models for discrete molecular oscillators

    Science.gov (United States)

    2012-01-01

    Background Biochemical oscillators perform crucial functions in cells, e.g., they set up circadian clocks. The dynamical behavior of oscillators is best described and analyzed in terms of the scalar quantity, phase. A rigorous and useful definition for phase is based on the so-called isochrons of oscillators. Phase computation techniques for continuous oscillators that are based on isochrons have been used for characterizing the behavior of various types of oscillators under the influence of perturbations such as noise. Results In this article, we extend the applicability of these phase computation methods to biochemical oscillators as discrete molecular systems, upon the information obtained from a continuous-state approximation of such oscillators. In particular, we describe techniques for computing the instantaneous phase of discrete, molecular oscillators for stochastic simulation algorithm generated sample paths. We comment on the accuracies and derive certain measures for assessing the feasibilities of the proposed phase computation methods. Phase computation experiments on the sample paths of well-known biological oscillators validate our analyses. Conclusions The impact of noise that arises from the discrete and random nature of the mechanisms that make up molecular oscillators can be characterized based on the phase computation techniques proposed in this article. The concept of isochrons is the natural choice upon which the phase notion of oscillators can be founded. The isochron-theoretic phase computation methods that we propose can be applied to discrete molecular oscillators of any dimension, provided that the oscillatory behavior observed in discrete-state does not vanish in a continuous-state approximation. Analysis of the full versatility of phase noise phenomena in molecular oscillators will be possible if a proper phase model theory is developed, without resorting to such approximations. PMID:22687330

  6. Gas-phase synthesis of hexagonal and cubic phases of aluminum nitride: A method and its advantages

    Science.gov (United States)

    Kudyakova, V. S.; Bannikov, V. V.; Elagin, A. A.; Shishkin, R. A.; Baranov, M. V.; Beketov, A. R.

    2016-03-01

    Experimental results obtained in AlN synthesis by the high-temperature gas-phase method and analysis of reaction products phase composition are briefly described. It is demonstrated for the first time that dispersed aluminum nitride can be synthesized by this method from AlF3 in both hexagonal and cubic modifications.

  7. A comparative study of interatomic potentials for copper and aluminum gas phase sputter atom transport simulations

    CERN Document Server

    Kuwata, K T; Doyle, J R

    2003-01-01

    A comparative study of interatomic potential models for use in gas phase sputter atom transport simulations is presented. Quantum chemical interatomic potentials for argon-copper and argon-aluminum are calculated using Kohn-Sham density functional theory utilizing the PW91 functional. These potentials (PW91) are compared to the commonly used Born-Mayer potentials calculated by Abrahamson [Phys. Rev. 178 (1969) 76] using the Thomas-Fermi-Dirac model (TFD) and the screened Coulomb potentials derived from the 'universal' form calculated by Ziegler, Biersack and Littmark (ZBL). Monte Carlo simulations of gas phase sputter atom transport were performed to determine the average energy of atoms arriving at the substrate versus pressure for the three potential models. Overall, the ZBL potential gave results in much better agreement with the PW91 potential than the TFD potential. A characteristic thermalization pressure-distance product of approx 0.11 mTorr cm was found for both copper and aluminum using the PW91 pote...

  8. Measurement and simulation of the two-phase velocity correlation in sudden-expansion gas-particle flows

    Institute of Scientific and Technical Information of China (English)

    Li-Xing Zhou; Yang Liu; Yi Xu

    2011-01-01

    In this paper the present authors measured the gas-particle two-phase velocity correlation in sudden expansion gas-particle flows with a phase Doppler particle anemometer(PDPA) and simulated the system behavior by using both a Reynolds-averaged Navier-Stokes(RANS)model and a large-eddy simulation(LES). The results of the measurements yield the axial and radial time-averaged velocities as well as the fluctuation velocities of gas and three particle-size groups(30μm,50μm,and 95μm) and the gasparticle velocity correlation for 30μm and 50μm particles.From the measurements,theoretical analysis,and simulation,it is found that the two-phase velocity correlation of sudden-expansion flows,like that of jet flows,is less than the gas and particle Reynolds stresses. What distinguishes the two-phase velocity correlations of sudden-expansion flow from those of jet and channel flows is the absence of a clear relationship between the two-phase velocity correlation and particle size in sudden-expansion flows. The measurements,theoretical analysis,and numerical simulation all lead to the above-stated conclusions. Quantitatively,the results of the LES are better than those of the RANS model.

  9. Numerical Simulations of Liquid-Gas-Solid Three-Phase Flows in Microgravity

    Directory of Open Access Journals (Sweden)

    Xinyu Zhang

    2012-03-01

    Full Text Available Three-phase liquid-gas-solid flows under microgravity condition are studied. An Eulerian-Lagrangian computational model was developed and used in the simulations. In this approach, the liquid flow was modeled by a volume-averaged system of governing equations, whereas motions of particles and bubbles were evaluated using the Lagrangian trajectory analysis procedure. It was assumed that the bubbles remained spherical, and their shape variations were neglected. The bubble-liquid, particle-liquid and bubbl-particle two-way interactions were accounted for in the analysis. The discrete phase equations used included drag, lift, buoyancy, and virtual mass forces. Particle-particle interactions and bubble-bubble interactions were accounted for by the hard sphere model. Bubble coalescence was also included in the model. The transient flow characteristics of the three-phase flow were studied; and the effects of gravity, inlet bubble size and g-jitter acceleration on variation of flow characteristics were discussed. The low gravity simulations showed that most bubbles are aggregated in the inlet region. Also, under microgravity condition, bubble transient time is much longer than that in normal gravity. As a result, the Sauter mean bubble diameter, which is proportional to the transient time of the bubble, becomes rather large, reaching to more than 9 mm. The bubble plume in microgravity exhibits a plug type flow behavior. After the bubble plume reaches the free surface, particle volume fraction increases along the height of the column. The particles are mainly located outside the bubble plume, with very few particles being retained in the plume. In contrast to the normal gravity condition, the three phases in the column are poorly mixed under microgravity conditions. The velocities of the three phases were also found to be of the same order. Bubble size significantly affects the characteristics of the three-phase flows under microgravity conditions. For

  10. CO2 Capture from Flue Gas by Phase Transitional Absorption

    Energy Technology Data Exchange (ETDEWEB)

    Liang Hu

    2009-06-30

    A novel absorption process called Phase Transitional Absorption was invented. What is the Phase Transitional Absorption? Phase Transitional Absorption is a two or multi phase absorption system, CO{sub 2} rich phase and CO{sub 2} lean phase. During Absorption, CO{sub 2} is accumulated in CO{sub 2} rich phase. After separating the two phases, CO{sub 2} rich phase is forward to regeneration. After regeneration, the regenerated CO{sub 2} rich phase combines CO{sub 2} lean phase to form absorbent again to complete the cycle. The advantage for Phase Transitional Absorption is obvious, significantly saving on regeneration energy. Because CO{sub 2} lean phase was separated before regeneration, only CO{sub 2} rich phase was forward to regeneration. The absorption system we developed has the features of high absorption rate, high loading and working capacity, low corrosion, low regeneration heat, no toxic to environment, etc. The process evaluation shows that our process is able to save 80% energy cost by comparing with MEA process.

  11. Gas-phase recombination, grain neutralization and cosmic-ray ionization in diffuse gas

    CERN Document Server

    Liszt, H S

    2003-01-01

    Atomic ions are mostly neutralized by small grains (or PAH molecules) in current theories of heating and cooling in cool diffuse clouds; in the main they do not recombine with free electrons. This alters the ionization balance by depressing n(H+) and n(He+) while carbon generally remains nearly fully once-ionized: charge exchange with atomic oxygen and formation of H2 and OH also depress n(H+) in partly molecular gas. Seemingly restrictive empirical limits on the cosmic ray ionization rate of hydrogen ($\\zeta_H$) are relaxed and faster rates are favored in a wide range of circumstances, when grain neutralization is recognized. Maintenance of the proton density at levels needed to reproduce observations of HD requires $\\zeta_H$ at least 2x10^{-16} s^{-1}, but such models naturally explain the presence of both HD and H3^+ in relatively tenuous H I clouds. In dense gas, a higher ionization rate can account for high observed fractions of atomic hydrogen, and recognition of the effects of grain neutralization can ...

  12. Trigonal tricationic ionic liquids: a generation of gas chromatographic stationary phases.

    Science.gov (United States)

    Payagala, Tharanga; Zhang, Ying; Wanigasekara, Eranda; Huang, Ke; Breitbach, Zachary S; Sharma, Pritesh S; Sidisky, Leonard M; Armstrong, Daniel W

    2009-01-01

    Trigonal tricationic ionic liquids (ILs) are a new class of ILs that appear to be unique when used as gas chromatographic stationary phases. They consist of four core structures; (1) A = mesitylene core, (2) B = benzene core, (3) C = triethylamine core, and (4) D = tri(2-hexanamido)ethylamine core; to which three identical imidazolium or phosphonium cationic moieties were attached. These were coated on fused silica capillaries, and their gas chromatographic properties were evaluated. They were characterized using a linear solvation parameter model and a number of test mixtures. On the basis of the literature, it is known that both monocationic and dicationic ILs possess almost identical polarities, solvation characteristics, and chromatographic selectivities. However, some of the trigonal tricationic ILs were quite different. The different solvation parameters and higher apparent polarities appear to generate from the more rigid trigonal geometry of these ILs, as well as their ability to retain the positive charges in relatively close proximity to one another in some cases. Their unique selectivities, retention behaviors, and separation efficiencies were demonstrated using the Grob mixture, a flavor and fragrance test mixture, alcohols/alkanes test, and FAME isomer separations. Two ILs C1 (methylimidazolium substitution) and C4 (2-hydroxyethylimidazolium substitution) had higher apparent polarities than any know IL (mono, di, and tricationic ILs) or commercial stationary phases. The tri(2-hexanamido)ethylamine core IL series proved to be very interesting in that it not only showed the highest separation efficiency for all test mixtures, but it also is the first IL stationary phase (containing NTf(2)(-) anions) that eliminates peak tailing for alcohols and other H-bonding analytes. The thermal stabilities were investigated using three methods: thermogravimetric analysis (TGA) method, temperature programmed gas chromatographic method (TPGC), and isothermal gas

  13. Gas phase dispersion in compost as a function of different water contents and air flow rates

    Science.gov (United States)

    Sharma, Prabhakar; Poulsen, Tjalfe G.

    2009-07-01

    Gas phase dispersion in a natural porous medium (yard waste compost) was investigated as a function of gas flow velocity and compost volumetric water content using oxygen and nitrogen as tracer gases. The compost was chosen because it has a very wide water content range and because it represents a wide range of porous media, including soils and biofilter media. Column breakthrough curves for oxygen and nitrogen were measured at relatively low pore gas velocities, corresponding to those observed in for instance soil vapor extraction systems or biofilters for air cleaning at biogas plants or composting facilities. Total gas mechanical dispersion-molecular diffusion coefficients were fitted from the breakthrough curves using a one-dimensional numerical solution to the advection-dispersion equation and used to determine gas dispersivities at different volumetric gas contents. The results showed that gas mechanical dispersion dominated over molecular diffusion with mechanical dispersion for all water contents and pore gas velocities investigated. Importance of mechanical dispersion increased with increasing pore gas velocity and compost water content. The results further showed that gas dispersivity was relatively constant at high values of compost gas-filled porosity but increased with decreasing gas-filled porosity at lower values of gas-filled porosity. Results finally showed that measurement uncertainty in gas dispersivity is generally highest at low values of pore gas velocity.

  14. Analytical expressions for the concentration of nitric oxide removal in the gas and biofilm phase in a biotrickling filter

    Directory of Open Access Journals (Sweden)

    Rasi Muthuramalingam

    2015-10-01

    Full Text Available In this paper, a mathematical model of nitric oxide removal using biotrickling filter (BTF packed with uniform ceramic particles under thermophilic condition is discussed. The model proposed here is based on the mass transfer in gas-biofilm interface and chemical oxidation in the gas phase. Analytical expressions pertaining to the nitric oxide (NO concentration in the gas and bio-film phase have been derived using the Adomian decomposition method (ADM for all possible values of parameters. Furthermore, in this work the numerical simulation of the problem is also reported using Matlab program to investigate the dynamics of the system. Graphical results are presented and discussed quantitatively to illustrate the solution. Good agreement between the solutions is presented in this paper and numerical data are obtained.

  15. Modelling and Simulation of Gas Engines Using Aspen HYSYS

    OpenAIRE

    M. C. Ekwonu; Perry, S.; E. A. Oyedoh

    2013-01-01

    In this paper gas engine model was developed in Aspen HYSYS V7.3 and validated with Waukesha 16V275GL+ gas engine. Fuel flexibility, fuel types and part load performance of the gas engine were investigated. The design variability revealed that the gas engine can operate on poor fuel with low lower heating value (LHV) such as landfill gas, sewage gas and biogas with biogas offering potential integration with bottoming cycles when compared to natural gas. The result of the gas engin...

  16. Modelling and Simulation of Gas Engines Using Aspen HYSYS

    OpenAIRE

    M. C. Ekwonu; Perry, S.; E. A. Oyedoh

    2013-01-01

    In this paper gas engine model was developed in Aspen HYSYS V7.3 and validated with Waukesha 16V275GL+ gas engine. Fuel flexibility, fuel types and part load performance of the gas engine were investigated. The design variability revealed that the gas engine can operate on poor fuel with low lower heating value (LHV) such as landfill gas, sewage gas and biogas with biogas offering potential integration with bottoming cycles when compared to natural gas. The result of the gas engin...

  17. Modelling and Simulation of Gas Engines Using Aspen HYSYS

    Directory of Open Access Journals (Sweden)

    M. C. Ekwonu

    2013-12-01

    Full Text Available In this paper gas engine model was developed in Aspen HYSYS V7.3 and validated with Waukesha 16V275GL+ gas engine. Fuel flexibility, fuel types and part load performance of the gas engine were investigated. The design variability revealed that the gas engine can operate on poor fuel with low lower heating value (LHV such as landfill gas, sewage gas and biogas with biogas offering potential integration with bottoming cycles when compared to natural gas. The result of the gas engine simulation gave an efficiency 40.7% and power output of 3592kW.

  18. Mathematical analysis of intermittent gas injection model in oil production

    Science.gov (United States)

    Tasmi, Silvya, D. R.; Pudjo, S.; Leksono, M.; Edy, S.

    2016-02-01

    Intermittent gas injection is a method to help oil production process. Gas is injected through choke in surface and then gas into tubing. Gas forms three areas in tubing: gas column area, film area and slug area. Gas column is used to propel slug area until surface. A mathematical model of intermittent gas injection is developed in gas column area, film area and slug area. Model is expanding based on mass and momentum conservation. Using assume film thickness constant in tubing, model has been developed by Tasmi et. al. [14]. Model consists of 10 ordinary differential equations. In this paper, assumption of pressure in gas column is uniform. Model consist of 9 ordinary differential equations. Connection of several variables can be obtained from this model. Therefore, dynamics of all variables that affect to intermittent gas lift process can be seen from four equations. To study the behavior of variables can be analyzed numerically and mathematically. In this paper, simple mathematically analysis approach is used to study behavior of the variables. Variables that affect to intermittent gas injection are pressure in upstream valve and in gas column. Pressure in upstream valve will decrease when gas mass in valve greater than gas mass in choke. Dynamic of the pressure in the gas column will decrease and increase depending on pressure in upstream valve.

  19. Improved thermodynamic analysis of gas reactions for compound semiconductor growth by vapor-phase epitaxy

    Science.gov (United States)

    Inatomi, Yuya; Kangawa, Yoshihiro; Kakimoto, Koichi; Koukitu, Akinori

    2017-03-01

    An improved thermodynamic analysis method for vapor-phase epitaxy is proposed. In the conventional method, the mass-balance constraint equations are expressed in terms of variations in partial pressure. Although the conventional method is appropriate for gas-solid reactions occurring near the growth surface, it is not suitable for gas reactions that involve changes in the number of gas molecules. We reconsider the constraint equations in order to predict the effect of gas reactions on semiconductor growth processes. To demonstrate the feasibility of the improved method, the growth process of group-III nitrides by metalorganic vapor-phase epitaxy has been investigated.

  20. Gas discharges modeling by Monte Carlo technique

    Directory of Open Access Journals (Sweden)

    Savić Marija

    2010-01-01

    Full Text Available The basic assumption of the Townsend theory - that ions produce secondary electrons - is valid only in a very narrow range of the reduced electric field E/N. In accordance with the revised Townsend theory that was suggested by Phelps and Petrović, secondary electrons are produced in collisions of ions, fast neutrals, metastable atoms or photons with the cathode, or in gas phase ionizations by fast neutrals. In this paper we tried to build up a Monte Carlo code that can be used to calculate secondary electron yields for different types of particles. The obtained results are in good agreement with the analytical results of Phelps and. Petrović [Plasma Sourc. Sci. Technol. 8 (1999 R1].

  1. A plug flow model for chemical reactions and aerosol nucleation and growth in an alkali-containing flue gas

    DEFF Research Database (Denmark)

    Christensen, K. A.; Livbjerg, Hans

    2000-01-01

    multicomponent growth models are treated. The local gas phase composition is determined from a gas phase chemical equilibrium calculation combined with finite reaction rate kinetics for slower reactions. The model is useful in the analysis of boiler operation with respect to the formation of particles, HCl, SO2......The paper presents a numerical model for the simulation of gas to particle conversion and the chemical changes during cooling of a flue gas from the combustion of fuels rich in volatile alkali species. For the homogeneous nucleation of alkali species the model uses the classical theory modified...

  2. Gas- and particle-phase distribution of polycyclic aromatic hydrocarbons in two-stroke, 50-cm 3 moped emissions

    Science.gov (United States)

    Spezzano, Pasquale; Picini, Paolo; Cataldi, Dario

    Gas- and particle-phase polycyclic aromatic hydrocarbons (PAHs) concentrations evaluated in the exhaust of 10 two-stroke, 50-cm 3 mopeds belonging to three different levels of emission legislation (EURO-0, EURO-1 and EURO-2) were used to assess the prevalent mechanism driving the gas/particle partitioning of PAHs in moped exhaust. Sampling was performed on a dynamometer bench both during the "cold-start" and the "hot" phases of the ECE-47 driving cycle. Gas and particulate phase PAHs were collected on polyurethane foam (PUF) plugs and 47-mm Pallflex T60A20 filters, respectively, under isokinetic conditions by using sampling probes inserted into the dilution tunnel of a Constant Volume Sampling - Critical Flow Venturi (CVS-CFV) system. The results show that semi-volatile PAHs were predominantly partitioned to the particle phase. The soluble organic fraction (SOF) of the collected particulates ranged between 72 and 98%. Measured total suspended particulate matter normalized partition coefficients ( Kp) were predicted within a factor of 3-5 by assuming absorption into the organic fraction according to a model developed by Harner and Bidleman [Harner, T., Bidleman, T.F., 1998. Octanol-air partition coefficient for describing particle/gas partitioning of aromatic compounds in urban air. Environmental Science & Technology 32, 1494-1502.]. This suggests that the gas/particle partitioning in moped exhaust is mainly driven by the high fraction of organic matter of the emitted particles and that absorption could be the main partitioning mechanism of PAHs.

  3. Mm/submm Study of Gas-Phase Photoproducts from Methanol Interstellar Ice Analogues

    Science.gov (United States)

    Mesko, AJ; Smith, Houston Hartwell; Milam, Stefanie N.; Widicus Weaver, Susanna L.

    2016-06-01

    Icy grain reactions have gained quite the popularity in the astrochemistry community to explain the formation of complex organic molecules. Through temperature programmed desorption and photolysis experiments we use rotational spectroscopy to measure the gas-phase products of icy grain reactions. Previous results include testing detection limits of the system by temperature programmed desorption of methanol and water ices, photochemistry of gas-phase methanol, and detection of photodesorbed water from a pure water ice surface. Current work that will be discussed focuses on the detection of gas-phase CO and other photoproducts from an ice surface.

  4. Research of Characteristics of Gas-liquid Two-phase Pressure Drop in Microreactor

    OpenAIRE

    Li Dan

    2015-01-01

    With the research system of nitrogen and deionized water, this paper researches the pressure drop of gas-liquid two-phase flow in the circular microchannel with an inner diameter which is respectively 0.9mm and 0.5mm, analyzes the effect of microchannel diameter on gas-liquid two-phase frictional pressure drop in the microchannel reactor, and compares with the result of frictional pressure drop and the predicting result of divided-phase flow pattern. The result shows that, the gas-liquid two-...

  5. Kinetic model of gas-phase reactions in the chemical vapor deposition of propane%丙烷化学气相沉积均相热解反应动力学模拟

    Institute of Scientific and Technical Information of China (English)

    徐伟; 张中伟; 白瑞成; 李爱军; 王俊山; 孙晋良

    2014-01-01

    采用均相反应机理来考察丙烷在热解炭化学气相沉积( CVD)条件下的均相热解反应动力学。提出的反应机理包含285种气相组分和1074个基元反应,其中大部分反应可逆。该反应机理结合全混反应器模型和平推流反应器模型分别形成丙烷热解的0维和1维反应动力学模型,计算得到组分浓度随温度和滞留时间的分布函数,并与实验结果比较。结果表明,此反应机理可以复制出主要产物的形成路径,两个反应模型都能准确地预测小分子随温度和滞留时间的分布函数,并能较好地预测大分子随温度和滞留时间的变化趋势。在1248 K和滞留时间为1 s条件下,对丙烷的热解进行反应流速率分析并对重要产物进行灵敏度分析,以确定丙烷热解的主要反应路径和重要的反应步骤。最后,讨论如炔丙基、环戊二烯基和茚基等自由基在稠环芳香烃形成过程中起到的重要作用。%The chemical kinetics of propane pyrolysis in chemical vapor deposition ( CVD) is investigated in 1074 reactions con-sisting of 285 species to understand chemistry of CVD from propane. The reaction mechanism is modeled in a perfectly stirred reac-tor and a continuous tubular reactor, to produce a 0-D and a 1-D propane pyrolysis model, respectively. The concentration profiles of gas-phase products in the axial direction of the reactor as functions of temperature and residence time are computed with the DE-TCHEM software package designed for computing time-dependent homogeneous reactions. Comparison between simulated and ex-perimental results shows that the mechanism gives the formation pathway for all major products and can predict the concentration profiles of minor products. Main reaction paths and crucial reaction steps have been determined at 1248 K for 1s by analyzing the flux of the main products. The significant roles of radicals such as propargyl, cyclopentadienyl and indenyl

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

    Science.gov (United States)

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

    2009-12-15

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

  7. Density functional theory study of 1:1 glycine–water complexes in the gas phase and in solution

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    We present a systematic study of 1:1 glycine-water complexes involving all possible glycine conformers. The complex geometries are fully optimized for the first time both in the gas phase and in solution using three DFT methods (B3LYP, PBE1PBE, X3LYP) and the MP2 method. We calculate the G3 energies and use them as the reference data to gauge hydrogen bond strength in the gas phase. The solvent effects are treated via the integral equation formalism-polarizable continuum model (IEF-PCM). Altogether, we locate fifty-two unique nonionized (N) structures and six zwitterionic (Z) structures in the gas phase, and fifty-five N structures and thirteen Z structures in solution. Both correlation and solvation are shown to be important in geometry determination. We found that in the gas phase, a water molecule binds more strongly to the carboxylic acid group of glycine than to its amine group, whereas in solution phase the reverse is true. The most stable Z structure is isoenergetic with the most stable N structure.

  8. Retention models for programmed gas chromatography.

    Science.gov (United States)

    Castello, G; Moretti, P; Vezzani, S

    2009-03-06

    The models proposed by many authors for the prediction of retention times and temperatures, peak widths, retention indices and separation numbers in programmed temperature and pressure gas chromatography by starting from preliminary measurements of the retention in isothermal and isobaric conditions are reviewed. Several articles showing the correlation between retention data and thermodynamic parameters and the determination of the optimum programming rate are reported. The columns of different polarity used for the experimental measurement and the main equations, mathematical models and calculation procedures are listed. An empirical approach was used in the early models, followed by the application of thermodynamic considerations, iterative calculation procedures and statistical methods, based on increased computing power now available. Multiple column arrangements, simultaneous temperature and pressure programming, applications of two-dimensional and fast chromatography are summarised.

  9. Multi-dimensional modeling of gas-liquid two-phase flows. Application to the simulation of ascending bubble flows in vertical ducts; Modelisation multidimensionnelle des ecoulements diphasiques gaz-liquide. Application a la simulation des ecoulements a bulles ascendants en conduite verticale

    Energy Technology Data Exchange (ETDEWEB)

    Morel, Ch

    1997-10-31

    The aim of this thesis is the 3-D modeling and numerical simulation of liquid/gas (water/vapor or water/air) two-phase flows in cooling circuits of nuclear power plants during normal and accidental situations. The development of a multidimensional dual-fluid model encounters two problems: the statistical effects of turbulence and the interface mass, momentum and energy transfers. The models developed in this study were introduced in the 3-D module of the CATHARE code developed by the CEA and the results were compared to experimental results available in the literature. The first chapter describes the equations of the local dual-fluid model for the 3-D description of two-phase flows. Closing relations adapted to dispersed flows with isothermal bubbles and without phase transformation are proposed and focus on the momentum transfer at the interfaces. The theoretical study of turbulence in the liquid phase of a bubble flow is modelled in chapter 2. Chapter 3 deals with the voluminal interface area used in the interface mass, momentum and energy transfers, and chapters 4 and 5 concern the application of the developed models to concrete situations. Chapter 4 describes in details the 3-D module of the CATHARE code while chapter 5 gives a comparison of numerical results obtained using the CATHARE code with other experimental results obtained at EdF. (J.S.) 109 refs.

  10. Local Gas Phase Flow Characteristics of a Gas—Liquid—Solid Three—Phase Reversed Flow Jet Loop Reactor

    Institute of Scientific and Technical Information of China (English)

    WENJianping; ChenYunlin; 等

    2002-01-01

    The local gas-phase flow characteristics such as local gas holdup (εg), local bubble velocity (Vb) and local bubble mean diameter(db) at a specified point in a gas-liquid-solid three-phase reversed flow jet loop reactor was experimentally investigated by a five-point conductivity probe. The effects of gas jet flow rate, liquid jet flow rate, solid loading, nozzle diameter and axial position on the local εg,Vb and db profiles were discussed. The presence of solids at low solid concentrations not only increased the local εg and Vb, but also decreased the local db. The optimum solid olading for the maximum local εg and Vb together with the minimum local db was 0.16×10-3m3, corresponding to a solid volume fraction,εS=2.5%.

  11. Comparing gas-phase and grain-catalyzed H2 formation

    CERN Document Server

    Glover, S C O

    2003-01-01

    Because H2 formation on dust grain surfaces completely dominates gas-phase H2 formation in local molecular clouds, it is often assumed that gas-phase formation is never important. In fact, it is the dominant mechanism in a number of cases. In this paper, I briefly summarize the chemistry of gas-phase H2 formation, and show that it dominates for dust-to-gas ratios less than a critical value D_cr. I also show that D_cr is simple to calculate for any given astrophysical situation, and illustrate this with a number of examples, ranging from H2 formation in warm atomic gas in the Milky Way to the formation of protogalaxies at high redshift.

  12. Crystal-liquid-gas phase transitions and thermodynamic similarity

    CERN Document Server

    Skripov, Vladimir P; Schmelzer, Jurn W P

    2006-01-01

    Professor Skripov obtained worldwide recognition with his monograph ""Metastable liquids"", published in English by Wiley & Sons. Based upon this work and another monograph published only in Russia, this book investigates the behavior of melting line and the properties of the coexisting crystal and liquid phase of simple substances across a wide range of pressures, including metastable states of the coexisting phases. The authors derive new relations for the thermodynamic similarity for liquid-vapour phase transition, as well as describing solid-liquid, liquid-vapor and liquid-liquid phase tra

  13. Separation of Flue Gas Components by SILP (Supported Ionic Liquid-Phase) Absorbers

    DEFF Research Database (Denmark)

    Thomassen, P.; Kunov-Kruse, Andreas Jonas; Mossin, Susanne L.

    2013-01-01

    -Phase (SILP) absorber materials. The use of solid SILP absorbers with selected ILs were found to significantly improve the absorption capacity and sorption dynamics at low flue gas concentration, thus making the applicability of ILs viable in technical, continuous flow processes for flue gas cleaning......Reversible absorption of the flue gas components CO2, NO, NO2 and SO2 has been tested for different ionic liquids (ILs) at different temperatures and flue gas compositions where porous, high surface area carriers have been applied as supports for the ionic liquids to obtain Supported Ionic Liquid....... The results show that CO2, NO and SO2 can be reversible and selective absorbed using different ILs and that Supported Ionic Liquid-Phase (SILP) absorbers are promising materials for industrial flue gas cleaning. Absorption/desorption dynamics can be tuned by temperature, pressure and gas concentration. © 2012...

  14. 2013 CEF RUN - PHASE 1 DATA ANALYSIS AND MODEL VALIDATION

    Energy Technology Data Exchange (ETDEWEB)

    Choi, A.

    2014-05-08

    Phase 1 of the 2013 Cold cap Evaluation Furnace (CEF) test was completed on June 3, 2013 after a 5-day round-the-clock feeding and pouring operation. The main goal of the test was to characterize the CEF off-gas produced from a nitric-formic acid flowsheet feed and confirm whether the CEF platform is capable of producing scalable off-gas data necessary for the revision of the DWPF melter off-gas flammability model; the revised model will be used to define new safety controls on the key operating parameters for the nitric-glycolic acid flowsheet feeds including total organic carbon (TOC). Whether the CEF off-gas data were scalable for the purpose of predicting the potential flammability of the DWPF melter exhaust was determined by comparing the predicted H{sub 2} and CO concentrations using the current DWPF melter off-gas flammability model to those measured during Phase 1; data were deemed scalable if the calculated fractional conversions of TOC-to-H{sub 2} and TOC-to-CO at varying melter vapor space temperatures were found to trend and further bound the respective measured data with some margin of safety. Being scalable thus means that for a given feed chemistry the instantaneous flow rates of H{sub 2} and CO in the DWPF melter exhaust can be estimated with some degree of conservatism by multiplying those of the respective gases from a pilot-scale melter by the feed rate ratio. This report documents the results of the Phase 1 data analysis and the necessary calculations performed to determine the scalability of the CEF off-gas data. A total of six steady state runs were made during Phase 1 under non-bubbled conditions by varying the CEF vapor space temperature from near 700 to below 300°C, as measured in a thermowell (T{sub tw}). At each steady state temperature, the off-gas composition was monitored continuously for two hours using MS, GC, and FTIR in order to track mainly H{sub 2}, CO, CO{sub 2}, NO{sub x}, and organic gases such as CH{sub 4}. The standard

  15. 2013 CEF RUN - PHASE 1 DATA ANALYSIS AND MODEL VALIDATION

    Energy Technology Data Exchange (ETDEWEB)

    Choi, A.

    2014-05-08

    Phase 1 of the 2013 Cold cap Evaluation Furnace (CEF) test was completed on June 3, 2013 after a 5-day round-the-clock feeding and pouring operation. The main goal of the test was to characterize the CEF off-gas produced from a nitric-formic acid flowsheet feed and confirm whether the CEF platform is capable of producing scalable off-gas data necessary for the revision of the DWPF melter off-gas flammability model; the revised model will be used to define new safety controls on the key operating parameters for the nitric-glycolic acid flowsheet feeds including total organic carbon (TOC). Whether the CEF off-gas data were scalable for the purpose of predicting the potential flammability of the DWPF melter exhaust was determined by comparing the predicted H{sub 2} and CO concentrations using the current DWPF melter off-gas flammability model to those measured during Phase 1; data were deemed scalable if the calculated fractional conversions of TOC-to-H{sub 2} and TOC-to-CO at varying melter vapor space temperatures were found to trend and further bound the respective measured data with some margin of safety. Being scalable thus means that for a given feed chemistry the instantaneous flow rates of H{sub 2} and CO in the DWPF melter exhaust can be estimated with some degree of conservatism by multiplying those of the respective gases from a pilot-scale melter by the feed rate ratio. This report documents the results of the Phase 1 data analysis and the necessary calculations performed to determine the scalability of the CEF off-gas data. A total of six steady state runs were made during Phase 1 under non-bubbled conditions by varying the CEF vapor space temperature from near 700 to below 300°C, as measured in a thermowell (T{sub tw}). At each steady state temperature, the off-gas composition was monitored continuously for two hours using MS, GC, and FTIR in order to track mainly H{sub 2}, CO, CO{sub 2}, NO{sub x}, and organic gases such as CH{sub 4}. The standard

  16. Stochastic method for modeling of the rarefied gas transport coefficients

    Science.gov (United States)

    Rudyak, V. Ya; Lezhnev, E. V.

    2016-08-01

    In this paper, we propose an algorithm for computation of the transport coefficients of rarefied gas, which is based on stochastic modeling of phase trajectories considered molecular system. The hard spheres potential is used. The number of operations is proportional to the number of used molecules. Naturally in this algorithm the conservation laws are performed. The efficiency of the algorithm is demonstrated by the calculation of the viscosity and diffusion coefficients of several noble gases (argon, neon, xenon, krypton). It was shown that the algorithm accuracy of the order of 1-2% can be obtained by using a relatively small number of molecules. The accuracy dependence on the number of used molecules, statistics (number of the used phase trajectories) and calculation time was analyzed.

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

    Science.gov (United States)

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

    2014-05-21

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

  18. Processes forming Gas, Tar, and Coke in Cellulose Gasification from Gas-Phase Reactions of Levoglucosan as Intermediate.

    Science.gov (United States)

    Fukutome, Asuka; Kawamoto, Haruo; Saka, Shiro

    2015-07-01

    The gas-phase pyrolysis of levoglucosan (LG), the major intermediate species during cellulose gasification, was studied experimentally over the temperature range of 400-900 °C. Gaseous LG did not produce any dehydration products, which include coke, furans, and aromatic substances, although these are characteristic products of the pyrolysis of molten LG. Alternatively, at >500 °C, gaseous LG produced only fragmentation products, such as noncondensable gases and condensable C1 -C3 fragments, as intermediates during noncondensable gas formation. Therefore, it was determined that secondary reactions of gaseous LG can result in the clean (tar- and coke-free) gasification of cellulose. Cooling of the remaining LG in the gas phase caused coke formation by the transition of the LG to the molten state. The molecular mechanisms that govern the gas- and molten-phase reactions of LG are discussed in terms of the acid catalyst effect of intermolecular hydrogen bonding to promote the molten-phase dehydration reactions.

  19. Non-conventional gas phase remediation of volatile halogenated compounds by dehydrated bacteria

    OpenAIRE

    Erable, Benjamin; Goubet, Isabelle; Seltana, Amira; Maugard, Thierry

    2009-01-01

    Traditional biological removal processes are limited by the low solubility of halogenated compounds in aqueous media. A new technology appears very suitable for the remediation of these volatile organic compounds (VOCs). Solid/gas bio-catalysis applied in VOC remediation can transform halogenated compounds directly in the gas phase using dehydrated cells as a bio-catalyst. The hydrolysis of volatile halogenated substrates into the corresponding alcohol was studied in a solid/gas bio...

  20. Ultrafast electronic relaxation of excited state vitamin B{sub 12} in the gas phase

    Energy Technology Data Exchange (ETDEWEB)

    Shafizadeh, Niloufar [Laboratoire de Photophysique Moleculaire, U.P.R. 3361 CNRS Bat 210, Universite de Paris-Sud, 91405 Orsay, Cedex (France)], E-mail: Niloufar.Shafizadeh@u-psud.fr; Poisson, Lionel; Soep, Benoit [Laboratoire Francis Perrin, CEA/DSM/DRECAM/SPAM - CNRS URA 2453, CEA Saclay, 91191 Gif-sur-Yvette Cedex (France)

    2008-06-23

    The time evolution of electronically excited vitamin B{sub 12} (cyanocobalamin) has been observed for the first time in the gas phase. It reveals an ultrafast decay to a state corresponding to metal excitation. This decay is interpreted as resulting from a ring to metal electron transfer. This opens the observation of the excited state of other complex biomimetic systems in the gas phase, the key to the characterisation of their complex evolution through excited electronic states.

  1. Ultrafast electronic relaxation of excited state vitamin B 12 in the gas phase

    Science.gov (United States)

    Shafizadeh, Niloufar; Poisson, Lionel; Soep, Benoıˆt

    2008-06-01

    The time evolution of electronically excited vitamin B 12 (cyanocobalamin) has been observed for the first time in the gas phase. It reveals an ultrafast decay to a state corresponding to metal excitation. This decay is interpreted as resulting from a ring to metal electron transfer. This opens the observation of the excited state of other complex biomimetic systems in the gas phase, the key to the characterisation of their complex evolution through excited electronic states.

  2. Theoretical Studies of Gas Phase Elementary and Carbon Nanostructure Growth Reactions

    Science.gov (United States)

    2013-09-19

    DOI: 10.1021/ct1000268. 26. A. J. Midey, T. M. Miller, A. A. Viggiano, N. C. Bera, S. Maeda, and K. Morokuma, Chemistry of VX Surrogates and Ion...THEORETICAL STUDIES OF GAS PHASE ELEMENTARY AND CARBON NANOSTRUCTURE GROWTH REACTIONS KEIJI MOROKUMA EMORY UNIVERSITY 09/19/2013 Final Report...Z39.18 30-09-2013 Final Performance Report 1 July 2010 - 30 June 2013 Theoretical Studies of Gas Phase Elementary and Carbon Nanostructure Growth

  3. Gas Phase Polymerization of Ethylene with Supported Titanium-Nickel Catalysts

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    A new ditransition-metal catalyst system TiCl4-NiCl2/MgCl2-SiO2/AlR3 was prepared.Gas phase polymerization of ethylene with the catalysts has been studied.The kinetic curves of gas phase polymerization showed a decline.The catalystic efficiency and polymerization reaction rates have a optimum value when Ni content of the catalysts was 12.5%(mol).The products obtained are branched polyethylene.

  4. Scaling analysis of gas-liquid two-phase flow pattern in microgravity

    Science.gov (United States)

    Lee, Jinho

    1993-01-01

    A scaling analysis of gas-liquid two-phase flow pattern in microgravity, based on the dominant physical mechanism, was carried out with the goal of predicting the gas-liquid two-phase flow regime in a pipe under conditions of microgravity. The results demonstrated the effect of inlet geometry on the flow regime transition. A comparison of the predictions with existing experimental data showed good agreement.

  5. An atmospheric pressure flow reactor: Gas phase kinetics and mechanism in tropospheric conditions without wall effects

    Science.gov (United States)

    Koontz, Steven L.; Davis, Dennis D.; Hansen, Merrill

    1988-01-01

    A new type of gas phase flow reactor, designed to permit the study of gas phase reactions near 1 atm of pressure, is described. A general solution to the flow/diffusion/reaction equations describing reactor performance under pseudo-first-order kinetic conditions is presented along with a discussion of critical reactor parameters and reactor limitations. The results of numerical simulations of the reactions of ozone with monomethylhydrazine and hydrazine are discussed, and performance data from a prototype flow reactor are presented.

  6. Gas-Phase Molecular Dynamics: High Resolution Spectroscopy and Collision Dynamics of Transient Species

    Energy Technology Data Exchange (ETDEWEB)

    Hall,G.E.; Sears, T.J.

    2009-04-03

    This research is carried out as part of the Gas-Phase Molecular Dynamics program in the Chemistry Department at Brookhaven National Laboratory. High-resolution spectroscopy, augmented by theoretical and computational methods, is used to investigate the structure and collision dynamics of chemical intermediates in the elementary gas-phase reactions involved in combustion chemistry. Applications and methods development are equally important experimental components of this work.

  7. Gas-Phase Molecular Dynamics: High Resolution Spectroscopy and Collision Dynamics of Transient Species

    Energy Technology Data Exchange (ETDEWEB)

    Hall, G.E.

    2011-05-31

    This research is carried out as part of the Gas-Phase Molecular Dynamics program in the Chemistry Department at Brookhaven National Laboratory. Chemical intermediates in the elementary gas-phase reactions involved in combustion chemistry are investigated by high resolution spectroscopic tools. Production, reaction, and energy transfer processes are investigated by transient, double resonance, polarization and saturation spectroscopies, with an emphasis on technique development and connection with theory, as well as specific molecular properties.

  8. DEMONSTRATION BULLETIN: GAS-PHASE CHEMICAL REDUCTION - ECO LOGIC INTERNATIONAL, INC.

    Science.gov (United States)

    The patented Eco Logic Process employs a gas-phase reduction reaction of hydrogen with organic and chlorinated organic compounds at elevated temperatures to convert aqueous and oily hazardous contaminants into a hydrocarbon-rich gas product. After passing through a scrubber, the ...

  9. Accurate Structure Parameters for Tunneling Ionization Rates of Gas-Phase Linear Molecules

    Science.gov (United States)

    Zhao, Song-Feng; Li, Jian-Ke; Wang, Guo-Li; Li, Peng-Cheng; Zhou, Xiao-Xin

    2017-03-01

    In the molecular Ammosov–Delone–Krainov (MO-ADK) model of Tong et al. [Phys. Rev. A 66 (2002) 033402], the ionization rate depends on the structure parameters of the molecular orbital from which the electron is removed. We determine systematically and tabulate accurate structure parameters of the highest occupied molecular orbital (HOMO) for 123 gas-phase linear molecules by solving time-independent Schrödinger equation with B-spline functions and molecular potentials which are constructed numerically using the modified Leeuwen–Baerends (LBα) model. Supported by National Natural Science Foundation of China under Grant Nos. 11664035, 11674268, 11465016, 11364038, 11364039, the Specialized Research Fund for the Doctoral Program of Higher Education of China under Grant No. 20116203120001 and the Basic Scientific Research Foundation for Institution of Higher Learning of Gansu Province

  10. Detailed kinetics of methylphenyldichlorosilane synthesis from methyldichlorosilane and chlorobenzene by gas phase condensation

    Institute of Scientific and Technical Information of China (English)

    Tong Liu; Tiefeng Wang; Yunlong Huang; Chao Wang; Jinfu Wang

    2015-01-01

    Methylphenyldichlorosilane (MPDS, CH3C6H5SiCl2) is an important silicone monomer for the synthesis of high-performance polymethylphenylsiloxane polymers. In this work, the mechanism of the synthesis of MPDS from methyldichlorosilane and chlorobenzene by gas phase condensation was studied, and a kinetic model with 35 species and 58 elementary reactions was established. Experiments were carried out in a tubular reactor under a wide range of reaction conditions. The calculated mole fractions of the reactants and products were in a good agreement with the experimental results. A mechanism of the insertion of chloromethylsilylene into the C-Cl bond of chlorobenzene was proposed, which was proved to be the main pathway of MPDS production. The established kinetic model can be used in design and optimization of the industrial reactor for MPDS synthesis.

  11. Gas Phase Reactions of Ions Derived from Anionic Uranyl Formate and Uranyl Acetate Complexes

    Science.gov (United States)

    Perez, Evan; Hanley, Cassandra; Koehler, Stephen; Pestok, Jordan; Polonsky, Nevo; Van Stipdonk, Michael

    2016-09-01

    The gas-phase oxidation of doubly protonated peptides containing neutral basic residues to various products, including [M + H + O]+, [M - H]+, and [M - H - NH3]+, is demonstrated here via ion/ion reactions with periodate. It was previously demonstrated that periodate anions are capable of oxidizing disulfide bonds and methionine, tryptophan, and S-alkyl cysteine residues. However, in the absence of these easily oxidized sites, we show here that systems containing neutral basic residues can undergo oxidation. Furthermore, we show that these neutral basic residues primarily undergo different types of oxidation (e.g., hydrogen abstraction) reactions than those observed previously (i.e., oxygen transfer to yield the [M + H + O]+ species) upon gas-phase ion/ion reactions with periodate anions. This chemistry is illustrated with a variety of systems, including a series of model peptides, a cell-penetrating peptide containing a large number of unprotonated basic sites, and ubiquitin, a roughly 8.6 kDa protein.

  12. First detection of gas-phase ammonia in a planet-forming disk

    CERN Document Server

    Salinas, Vachail N; Bergin, Edwin A; Cleeves, L Ilsedore; Brinch, Christian; Blake, Geoffrey A; Lis, Dariusz C; Melnick, Gary J; Panić, Olja; Pearson, John C; Kristensen, Lars; Yıldız, Umut A; van Dishoeck, Ewine F

    2016-01-01

    Nitrogen chemistry in protoplanetary disks and the freeze-out on dust particles is key to understand the formation of nitrogen bearing species in early solar system analogs. So far, ammonia has not been detected beyond the snowline in protoplanetary disks. We aim to find gas-phase ammonia in a protoplanetary disk and characterize its abundance with respect to water vapor. Using HIFI on the Herschel Space Observatory we detect, for the first time, the ground-state rotational emission of ortho-NH$_3$ in a protoplanetary disk, around TW Hya. We use detailed models of the disk's physical structure and the chemistry of ammonia and water to infer the amounts of gas-phase molecules of these species. We explore two radial distributions ( confined to $<$60 au like the millimeter-sized grains) and two vertical distributions (near the midplane where water is expected to photodesorb off icy grains) to describe the (unknown) location of the molecules. These distributions capture the effects of radial drift and vertical...

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

    Science.gov (United States)

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

    2016-03-01

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

  14. Fourier transform infrared spectroscopy and theoretical study of dimethylamine dimer in the gas phase.

    Science.gov (United States)

    Du, Lin; Kjaergaard, Henrik G

    2011-11-10

    Dimethylamine (DMA) has been studied by gas-phase Fourier transform infrared (FTIR) spectroscopy. We have identified a spectral transition that is assigned to the DMA dimer. The IR spectra of the dimer in the gas phase are obtained by spectral subtraction of spectra recorded at different pressures. The enthalpy of hydrogen bond formation was obtained for the DMA dimer by temperature-dependence measurements. We complement the experimental results with ab initio and anharmonic local mode model calculations of monomer and dimer. Compared to the monomer, our calculations show that in the dimer the N-H bond is elongated, and the NH-stretching fundamental shifts to a lower wavenumber. More importantly, the weak NH-stretching fundamental transition has a pronounced intensity increase upon complexation. However, the first NH-stretching overtone transition is not favored by the same intensity enhancement, and we do not observe the first NH-stretching overtone of the dimer. On the basis of the measured and calculated intensity of the NH-stretching transition of the dimer, the equilibrium constant for dimerization at room temperature was determined.

  15. Transitional phenomenon of particle dispersion in gas-solid two-phase flows

    Institute of Scientific and Technical Information of China (English)

    LUO Kun; FAN JianRen; CEN KeFa

    2007-01-01

    Without using any turbulent model, direct numerical simulation of a three-dimensional gas-solid two-phase turbulent jet was performed by finite volume method. The effects on dispersion of particles with different Stokes numbers by the transitional behavior of turbulent structures were investigated. To produce high-resolution results and reduce the computation and storage, the fractional-step projection algorithm was used to solve the governing equations of gas phase fluid. The low-storage, three-order Runge-Kutta scheme was used for time integration. The governing equations of particles were solved in the Lagrangian framework. These numerical schemes were validated by the good agreement between the statistical results of flow field and the related experimental data. In the study of particle dispersion, it was found that the effects on particle dispersion by the spanwise vortex structures were prominent. The new behaviors of particle dispersion were also observed during the evolution of the flow field, i.e. the transitional phenomenon of particle dispersion occurs for the particles with small and intermediate Stokes numbers.

  16. The state of globular clusters at birth: emergence from the gas-embedded phase

    Science.gov (United States)

    Leigh, Nathan; Giersz, Mirek; Webb, Jeremy J.; Hypki, Arkadiusz; De Marchi, Guido; Kroupa, Pavel; Sills, Alison

    2013-12-01

    In this paper, we discuss the origin of the observed correlation between the cluster concentration c and present-day mass function slope α reported by De Marchi, Paresce & Pulone. This relation can either be reproduced from universal initial conditions combined with some dynamical mechanism(s) that alter(s) the cluster structure and mass function over time, or it must arise early on in the cluster lifetime, such as during the gas-embedded phase of cluster formation. Using a combination of Monte Carlo and N-body models for globular cluster evolution performed with the MOCCA and NBODY6 codes, respectively, we explore a number of dynamical mechanisms that could affect the observed relation. For the range of initial conditions considered here, our results are consistent with a universal initial binary fraction ≈10 per cent (which does not, however, preclude 100 per cent) and a universal initial stellar mass function resembling the standard Kroupa distribution. Most of the dispersion observed in the c-α relation can be attributed to two-body relaxation and Galactic tides. However, dynamical processes alone could not have reproduced the dispersion in concentration, and we require at least some correlation between the initial concentration and the total cluster mass. We argue that the origin of this trend could be connected to the gas-embedded phase of cluster evolution.

  17. Development of a direct-injected natural gas engine system for heavy-duty vehicles: Final report phase 2

    Energy Technology Data Exchange (ETDEWEB)

    Cox, G.B.; DelVecchio, K.A.; Hays, W.J.; Hiltner, J.D.; Nagaraj, R.; Emmer, C.

    2000-03-02

    This report summarizes the results of Phase 2 of this contract. The authors completed four tasks under this phase of the subcontract. (1) They developed a computational fluid dynamics (CFD) model of a 3500 direct injected natural gas (DING) engine gas injection/combustion system and used it to identify DING ignition/combustion system improvements. The results were a 20% improvement in efficiency compared to Phase 1 testing. (2) The authors designed and procured the components for a 3126 DING engine (300 hp) and finished assembling it. During preliminary testing, the engine ran successfully at low loads for approximately 2 hours before injector tip and check failures terminated the test. The problems are solvable; however, this phase of the program was terminated. (3) They developed a Decision & Risk Analysis model to compare DING engine technology with various other engine technologies in a number of commercial applications. The model shows the most likely commercial applications for DING technology and can also be used to identify the sensitivity of variables that impact commercial viability. (4) MVE, Inc., completed a preliminary design concept study that examines the major design issues involved in making a reliable and durable 3,000 psi LNG pump. A primary concern is the life of pump seals and piston rings. Plans for the next phase of this program (Phase 3) have been put on indefinite hold. Caterpillar has decided not to fund further DING work at this time due to limited current market potential for the DING engine. However, based on results from this program, the authors believe that DI natural gas technology is viable for allowing a natural gas-fueled engine to achieve diesel power density and thermal efficiency for both the near and long terms.

  18. Ceramic stationary gas turbine development. Final report, Phase 1

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1994-09-01

    This report summarizes work performed by Solar Turbines Inc. and its subcontractors during the period September 25, 1992 through April 30, 1993. The objective of the work is to improve the performance of stationary gas turbines in cogeneration through implementation of selected ceramic components.

  19. Phase Field Modeling Using PetIGA

    KAUST Repository

    Vignal, Philippe A.

    2013-06-01

    Phase field modeling has become a widely used framework in the computational material science community. Its ability to model different problems by defining appropriate phase field parameters and relating it to a free energy functional makes it highly versatile. Thermodynamically consistent partial differential equations can then be generated by assuming dissipative dynamics, and setting up the problem as one of minimizing this free energy. The equations are nonetheless challenging to solve, and having a highly efficient and parallel framework to solve them is necessary. In this work, a brief review on phase field models is given, followed by a short analysis of the Phase Field Crystal Model solved with Isogeometric Analysis us- ing PetIGA. We end with an introduction to a new modeling concept, where free energy functions are built with a periodic equilibrium structure in mind.

  20. Stability of Wavy Films in Gas-Liquid Two-Phase Flows at Normal and Microgravity Conditions

    Science.gov (United States)

    Balakotaiah, V.; Jayawardena, S. S.

    1996-01-01

    For flow rates of technological interest, most gas-liquid flows in pipes are in the annular flow regime, in which, the liquid moves along the pipe wall in a thin, wavy film and the gas flows in the core region. The waves appearing on the liquid film have a profound influence on the transfer rates, and hence on the design of these systems. We have recently proposed and analyzed two boundary layer models that describe the characteristics of laminar wavy films at high Reynolds numbers (300-1200). Comparison of model predictions to 1-g experimental data showed good agreement. The goal of our present work is to understand through a combined program of experimental and modeling studies the characteristics of wavy films in annular two-phase gas-liquid flows under normal as well as microgravity conditions in the developed and entry regions.